StartDate: 2026-08-13 06:22:16+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 89176868251441cc700beca53c46f1e77ff4082a CommitTime: 2026-08-13 07:35:39 +0200 CommitAuthor: Dynamics of Condensed Matter CommitSubject: Enable CDFT with GAPW composite densities (#5730) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=89176868251441cc700beca53c46f1e77ff4082a 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 425MB Step 1/47 : 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 6e8af4fd0a07: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 15a17189b2df: Waiting 02cb0e091e33: Waiting 9c3d619183d2: Waiting 2cd52cbb1ebe: 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: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 7f7602a82106: Verifying Checksum 7f7602a82106: 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 2/47 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/47 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/47 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/47 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/47 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/47 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> ae920e0abda3 Step 8/47 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 94839a704e2d Step 9/47 : RUN mkdir scripts ---> Using cache ---> 433a8b0a0499 Step 10/47 : COPY ./tools/toolchain/scripts/VERSION ./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 ---> da60dbc45fc4 Step 11/47 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 49999c876b23 Step 12/47 : RUN ./install_cp2k_toolchain.sh --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --with-libgint=install --with-sirius=install --gpu-ver=V100 --dry-run ---> Using cache ---> 0e84855041d7 Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 7511592aadf5 Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 47a8c9244a17 Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> d924091bbd1f Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 3daa2c67d372 Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 735e8539abf8 Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> ce67811fa729 Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> eb9eae86c925 Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> dbf035bfbafe Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> 6d210ca94948 Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in becc1510a3dd ==================== Installing Libxsmm ==================== wget --quiet https://www.cp2k.org/static/downloads/libxsmm-2.1.0.tar.gz -O libxsmm-2.1.0.tar.gz libxsmm-2.1.0.tar.gz: OK Checksum of libxsmm-2.1.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxsmm-2.1.0 Step libxsmm took 24.00 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 9.00 seconds. Step libxstream took 0.00 seconds. ==================== Installing libGint ==================== wget --quiet https://www.cp2k.org/static/downloads/libGint-v1.tar.gz -O libGint-v1.tar.gz libGint-v1.tar.gz: OK Checksum of libGint-v1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libGint-v1 Step libGint took 137.00 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 41.00 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 74.00 seconds. ---> Removed intermediate container becc1510a3dd ---> 1fe3576d3758 Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> f205cb5596fd Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in 81bbdb04a2d8 ==================== Installing ELPA ==================== wget --quiet https://www.cp2k.org/static/downloads/elpa-2026.02.002.tar.gz -O elpa-2026.02.002.tar.gz elpa-2026.02.002.tar.gz: OK Checksum of elpa-2026.02.002.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/elpa-2026.02.002 Installing from scratch into /opt/cp2k-toolchain/install/elpa-2026.02.002/cpu Installing from scratch into /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia Step elpa took 359.00 seconds. ---> Removed intermediate container 81bbdb04a2d8 ---> 4e6b430c1bb1 Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> f9bef01defd3 Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in 2e070c156dcf ==================== 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 83.00 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 2e070c156dcf ---> 50f6ebaac16a Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> 037594e26b70 Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in 2b21b5d65030 ==================== Installing HDF5 ==================== wget --quiet https://www.cp2k.org/static/downloads/hdf5-2.2.0.tar.gz -O hdf5-2.2.0.tar.gz hdf5-2.2.0.tar.gz: OK Checksum of hdf5-2.2.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/hdf5-2.2.0 Step hdf5 took 140.00 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 17.00 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 15.00 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 9.00 seconds. ---> Removed intermediate container 2b21b5d65030 ---> 495289b842aa Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> 079653d4886c Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in e65fc009bc71 Step dftd4 took 0.00 seconds. ==================== Installing tblite ==================== wget --quiet https://www.cp2k.org/static/downloads/tblite-0.7.0.tar.xz -O tblite-0.7.0.tar.xz tblite-0.7.0.tar.xz: OK Checksum of tblite-0.7.0.tar.xz Ok Step tblite took 48.00 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 10.00 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 24.00 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 26.00 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 470.00 seconds. Step trexio took 0.00 seconds. Step MCL took 0.00 seconds. ---> Removed intermediate container e65fc009bc71 ---> 4380ecaf4301 Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> 2ae3340d40d6 Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in ab0931bbe71b ==================== 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 121.00 seconds. ---> Removed intermediate container ab0931bbe71b ---> 7ae2124c22c1 Step 33/47 : WORKDIR /opt/cp2k ---> Running in 454edf3481e1 ---> Removed intermediate container 454edf3481e1 ---> 018dd07369be Step 34/47 : COPY ./src ./src ---> 16ad04d8d695 Step 35/47 : COPY ./data ./data ---> d96a5a0294b6 Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> f7741b55b050 Step 37/47 : COPY ./cmake ./cmake ---> 67c5ea3a94ee Step 38/47 : COPY ./CMakeLists.txt . ---> 04950974929a Step 39/47 : COPY ./CMakePresets.json . ---> 70f1bf02642d Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> ba56cf07df25 Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in f6649f940a80 ==================== 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 -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS _mkl_interface_library _mkl_thread_library _mkl_core_library _mkl_scalapack_library _mkl_blacs_library) -- Checking for module 'openblas' -- Found openblas, version 0.3.34 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- 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 -- Found Threads: TRUE -- Using LIBXS + LIBXSMM for Small Matrix Multiplication -- CP2K_WITH_GPU is deprecated in favor of CMAKE_HIP_ARCHITECTURES or CMAKE_CUDA_ARCHITECTURES ------------------------------------------------------------ - 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") ----------------------------------------------------------- - CUDA - ----------------------------------------------------------- -- GPU architecture number: 70 -- GPU profiling enabled: OFF -- CUDA compiler and libraries found ------------------------------------------------------------ - OPENMP - ------------------------------------------------------------ -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Checking for one of the modules 'elpa_openmp' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/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 "2.2.0") found components: C Fortran -- Found MPI: TRUE (found version "5.0") found components: CXX -- Found OPENBLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.34/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 -- Found LibGint: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a -- Component omp of Spglib: NOT FOUND -- Component fortran of Spglib: FOUND (LIB_TYPE: static) -- Found package: Spglib -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- multicharge: Find installed package -- toml-f: Find installed package -- s-dftd3: Find installed package -- 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-7.1.2/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 "2.2.0") 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-0.3.34/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-0.7.0/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-0.7.0/lib/libdftd4.a -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.34/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-2026.02.002/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-0.3.34/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so - LAPACK - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.34/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so - MPI - Include directories: /opt/cp2k-toolchain/install/mpich-5.0.1/include - Libraries: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so;/opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so - MPI_F08: Enabled - ScaLAPACK - Vendor: auto - Include directories: - Libraries: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a - Hardware acceleration - Backend: CUDA - GPU architectures: 70 - GPU profiling enabled: OFF - GPU-accelerated modules - ELPA: ON - GRID: ON - DBM: ON - PW: ON - LibXC - Include directories: /opt/cp2k-toolchain/install/libxc-7.1.2/include/ - Libraries: /opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxc.a - Spglib - Include directories: /opt/cp2k-toolchain/install/spglib-2.7.0/include;$ - HDF5 - Include directories: /opt/cp2k-toolchain/install/hdf5-2.2.0/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-0.7.0/include;/opt/cp2k-toolchain/install/tblite-0.7.0/include/dftd4/GNU-13.3.0 - Libraries: - TBLITE - Include directories: - 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: - LibGint - include directories: /opt/cp2k-toolchain/install/libGint-v1/include - libraries: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a - ELPA - Include directories: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/include/elpa_openmp-2026.02.002 - Libraries: /opt/cp2k-toolchain/install/elpa-2026.02.002/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) - LibSMEAGOL - MiMiC - DLA-Future - PLUMED - LibFCI - GauXC - Libvori - LibTorch - TREXIO - OpenPMD - GreenX After building and installing CP2K, run the regtests with: /opt/cp2k/tests/do_regtest.py /opt/cp2k/bin psmp -- Configuring done (12.6s) -- Generating done (0.5s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container f6649f940a80 ---> 882cb737d425 Step 42/47 : COPY ./benchmarks ./benchmarks ---> 6bca37047a8c Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> 18b205bc0c3d Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 613e4b306660 Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 2f1b52d57dd8 ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 cosma libxs libxsmm dbcsr_acc spglib openblas libdftd4 s_dftd3 mctc-lib tblite sirius offload_cuda spla_gemm_offloading libvdwxc hdf5 libGint ========== 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 0.030 0.030 105.696 105.696 qs_mol_dyn_low 1 2.0 0.005 0.005 105.227 105.230 qs_forces 11 3.9 0.002 0.002 105.174 105.174 qs_energies 11 4.9 0.002 0.002 93.115 93.116 scf_env_do_scf 11 5.9 0.001 0.001 76.745 76.745 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 65.313 65.313 velocity_verlet 10 3.0 0.002 0.002 65.070 65.089 rebuild_ks_matrix 119 8.3 0.001 0.001 27.776 27.780 qs_ks_build_kohn_sham_matrix 119 9.3 0.023 0.023 27.776 27.779 dbcsr_multiply_generic 2286 12.5 0.166 0.168 27.002 27.034 qs_ks_update_qs_env 119 7.6 0.002 0.002 25.818 25.821 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.418 22.440 calculate_rho_elec 119 8.7 0.936 0.941 22.417 22.439 qs_scf_new_mos 108 7.5 0.001 0.001 22.192 22.206 qs_scf_loop_do_ot 108 8.5 0.001 0.001 22.192 22.205 ot_scf_mini 108 9.5 0.003 0.003 20.146 20.152 fft_wrap_pw1pw2 1201 11.6 0.025 0.025 17.154 17.192 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.720 14.788 sum_up_and_integrate 119 10.3 0.005 0.005 14.610 14.654 integrate_v_rspace 119 11.3 0.360 0.362 14.501 14.545 multiply_cannon 2286 13.5 0.381 0.384 13.593 13.599 multiply_cannon_loop 2286 14.5 0.297 0.298 12.372 12.378 ot_mini 108 10.5 0.001 0.001 11.753 11.756 make_m2s 4572 13.5 0.051 0.051 11.624 11.630 make_images 4572 14.5 1.222 1.231 11.428 11.433 density_rs2pw 119 9.7 0.009 0.009 11.244 11.367 init_scf_loop 11 6.9 0.000 0.000 11.347 11.347 grid_collocate_task_list 119 9.7 10.209 10.297 10.209 10.297 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.002 8.730 8.921 pw_gpu_r3dc1d_3d_ps 606 13.1 2.389 2.400 8.831 8.847 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.388 8.388 pw_gpu_c1dr3d_3d_ps 595 14.2 2.247 2.262 8.291 8.313 prepare_preconditioner 11 7.9 0.000 0.000 7.933 7.934 make_preconditioner 11 8.9 0.000 0.000 7.932 7.934 grid_integrate_task_list 119 12.3 7.504 7.550 7.504 7.550 init_scf_run 11 5.9 0.000 0.000 7.284 7.285 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.284 7.284 qs_ot_get_derivative 108 11.5 0.002 0.002 7.280 7.283 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.742 7.008 hybrid_alltoall_any 4725 16.4 5.096 5.111 6.882 6.899 make_images_data 4572 15.5 0.064 0.064 6.784 6.792 multiply_cannon_multrec 4572 15.5 2.097 2.128 6.774 6.781 potential_pw2rs 119 12.3 0.037 0.038 6.637 6.638 build_core_ppl_forces 11 5.9 4.430 4.564 4.430 4.564 ot_diis_step 108 11.5 0.006 0.006 4.448 4.448 mp_alltoall_z22v 1201 15.6 4.385 4.440 4.385 4.440 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.314 4.364 dbcsr_mm_accdrv_process 9594 16.2 1.353 1.666 4.272 4.296 wfi_extrapolate 11 7.9 0.002 0.002 4.155 4.156 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.851 3.853 apply_single 119 13.6 0.001 0.001 3.850 3.853 mp_waitall_1 64495 16.9 3.806 3.840 3.806 3.840 dbcsr_complete_redistribute 329 12.2 1.337 1.381 3.522 3.798 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.614 3.700 qs_ot_get_p 119 10.4 0.002 0.002 3.627 3.628 calculate_dm_sparse 119 9.5 0.001 0.001 3.621 3.627 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.132 3.132 multiply_cannon_sync_h2d 4572 15.5 3.026 3.047 3.026 3.047 transfer_rs2pw 487 10.6 0.009 0.010 2.792 2.952 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.916 2.918 qs_create_task_list 11 7.9 0.000 0.000 2.699 2.831 generate_qs_task_list 11 8.9 1.274 1.289 2.698 2.831 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.736 2.751 yz_to_x 606 14.1 0.457 0.458 2.688 2.714 pw_poisson_solve 119 10.3 0.003 0.003 2.692 2.699 x_to_yz 595 15.2 0.478 0.480 2.632 2.659 calculate_first_density_matrix 1 7.0 0.000 0.000 2.642 2.642 jit_kernel_multiply 10 15.3 2.264 2.602 2.264 2.602 cp_fm_cholesky_invert 11 10.9 2.545 2.545 2.545 2.545 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.529 2.529 transfer_rs2pw_140 130 11.5 1.647 1.659 2.338 2.506 qs_ot_p2m_diag 50 11.0 0.094 0.096 2.366 2.367 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.360 2.362 pw_gpu_fg 606 14.1 2.297 2.318 2.297 2.318 build_core_ppl 11 7.9 2.231 2.276 2.231 2.276 build_kinetic_matrix_low 22 6.9 2.049 2.062 2.153 2.167 dbcsr_special_finalize 6858 15.5 0.044 0.045 2.158 2.166 transfer_dbcsr_to_fm 11 10.9 0.002 0.002 2.111 2.124 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=105.696, 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=74.072, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.209, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.504, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=5.096, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.43, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.385, 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 0.029 0.030 96.390 96.390 qs_mol_dyn_low 1 2.0 0.005 0.005 95.910 95.913 qs_forces 11 3.9 0.002 0.002 95.859 95.859 qs_energies 11 4.9 0.001 0.001 84.118 84.119 scf_env_do_scf 11 5.9 0.001 0.001 67.243 67.244 velocity_verlet 10 3.0 0.002 0.002 60.517 60.536 scf_env_do_scf_inner_loop 96 6.5 0.006 0.008 55.784 55.784 rebuild_ks_matrix 107 8.3 0.001 0.001 25.372 25.372 qs_ks_build_kohn_sham_matrix 107 9.3 0.020 0.020 25.371 25.372 dbcsr_multiply_generic 1966 12.4 0.143 0.145 24.307 24.366 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.238 23.239 qs_scf_new_mos 96 7.5 0.001 0.001 19.480 19.494 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.479 19.493 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.919 17.927 calculate_rho_elec 107 8.7 0.833 0.837 17.918 17.926 ot_scf_mini 96 9.5 0.003 0.003 17.683 17.686 fft_wrap_pw1pw2 1081 11.6 0.022 0.022 15.416 15.431 sum_up_and_integrate 107 10.3 0.004 0.004 13.589 13.629 integrate_v_rspace 107 11.3 0.325 0.326 13.494 13.533 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.214 13.229 multiply_cannon 1966 13.4 0.322 0.329 12.394 12.406 init_scf_loop 11 6.9 0.000 0.000 11.374 11.374 multiply_cannon_loop 1966 14.4 0.259 0.260 11.352 11.366 ot_mini 96 10.5 0.001 0.001 10.370 10.370 make_m2s 3932 13.4 0.043 0.043 10.335 10.354 density_rs2pw 107 9.7 0.008 0.008 10.079 10.189 make_images 3932 14.4 1.097 1.126 10.163 10.181 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 9.151 9.151 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.468 8.574 prepare_preconditioner 11 7.9 0.000 0.000 8.006 8.010 make_preconditioner 11 8.9 0.000 0.000 8.006 8.010 pw_gpu_r3dc1d_3d_ps 546 13.1 2.148 2.165 7.969 7.976 pw_gpu_c1dr3d_3d_ps 535 14.2 2.009 2.024 7.419 7.428 grid_integrate_task_list 107 12.3 7.237 7.276 7.237 7.276 grid_collocate_task_list 107 9.7 6.984 7.080 6.984 7.080 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.796 7.062 init_scf_run 11 5.9 0.000 0.000 7.032 7.033 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.032 7.032 qs_ot_get_derivative 96 11.5 0.002 0.002 6.441 6.442 multiply_cannon_multrec 3932 15.4 1.870 1.880 6.384 6.397 hybrid_alltoall_any 4079 16.3 4.517 4.530 6.217 6.230 make_images_data 3932 15.4 0.054 0.054 6.035 6.047 potential_pw2rs 107 12.3 0.033 0.033 5.931 5.931 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.505 4.593 build_core_ppl_forces 11 5.9 4.317 4.422 4.317 4.422 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.237 4.255 dbcsr_mm_accdrv_process 8450 16.1 1.314 1.640 4.154 4.168 mp_alltoall_z22v 1081 15.6 3.946 4.000 3.946 4.000 ot_diis_step 96 11.5 0.005 0.005 3.906 3.906 dbcsr_complete_redistribute 317 12.2 1.329 1.334 3.627 3.904 wfi_extrapolate 11 7.9 0.001 0.001 3.882 3.882 qs_create_task_list 11 7.9 0.000 0.000 3.612 3.674 generate_qs_task_list 11 8.9 1.546 1.572 3.612 3.674 mp_waitall_1 55487 16.8 3.361 3.452 3.361 3.452 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.446 3.449 apply_single 107 13.6 0.001 0.001 3.446 3.449 calculate_dm_sparse 107 9.5 0.001 0.001 3.322 3.335 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.160 3.161 qs_ot_get_p 107 10.4 0.001 0.001 3.127 3.127 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.963 2.965 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.926 2.955 multiply_cannon_sync_h2d 3932 15.4 2.709 2.773 2.709 2.773 calculate_first_density_matrix 1 7.0 0.000 0.000 2.694 2.694 transfer_rs2pw 439 10.6 0.008 0.008 2.487 2.613 jit_kernel_multiply 10 15.3 2.261 2.598 2.261 2.598 cp_fm_cholesky_invert 11 10.9 2.466 2.466 2.466 2.466 yz_to_x 546 14.1 0.414 0.420 2.436 2.461 pw_poisson_solve 107 10.3 0.003 0.003 2.421 2.431 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.415 2.416 x_to_yz 535 15.2 0.429 0.433 2.353 2.373 transfer_dbcsr_to_fm 11 10.9 0.002 0.002 2.323 2.352 transfer_rs2pw_140 118 11.5 1.466 1.476 2.087 2.221 build_core_ppl 11 7.9 2.166 2.200 2.166 2.200 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.157 2.159 build_kinetic_matrix_low 22 6.9 1.968 1.977 2.072 2.081 pw_gpu_fg 546 14.1 2.071 2.075 2.071 2.075 qs_ot_p2m_diag 44 11.0 0.082 0.085 2.063 2.066 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.799 2.064 build_overlap_matrix_low 22 6.9 1.930 1.935 2.033 2.038 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=96.39, 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=69.389, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.237, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.984, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.517, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.317, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=3.946, 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 0.044 0.046 248.031 248.031 qs_mol_dyn_low 1 2.0 0.005 0.005 247.245 247.248 qs_forces 11 3.9 0.002 0.002 247.192 247.192 qs_energies 11 4.9 0.001 0.001 214.162 214.164 velocity_verlet 10 3.0 0.002 0.002 194.767 194.786 scf_env_do_scf 11 5.9 0.001 0.002 192.193 192.194 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 167.533 167.533 rebuild_ks_matrix 117 8.5 0.001 0.001 126.408 126.419 qs_ks_build_kohn_sham_matrix 117 9.5 0.023 0.023 126.408 126.418 qs_ks_update_qs_env 120 7.8 0.002 0.002 112.498 112.510 fft_wrap_pw1pw2 2000 12.9 0.048 0.049 70.154 70.172 qs_vxc_create 117 10.5 0.003 0.003 67.364 67.368 xc_vxc_pw_create 117 11.5 1.521 1.524 67.361 67.365 fft_wrap_pw1pw2_200 1298 14.3 0.008 0.008 66.438 66.443 qs_rho_update_rho_low 117 7.9 0.001 0.001 62.095 62.105 calculate_rho_elec 117 8.9 1.308 1.312 62.095 62.105 sum_up_and_integrate 117 10.5 0.005 0.006 44.780 44.823 integrate_v_rspace 117 11.5 0.225 0.225 44.590 44.633 grid_collocate_task_list 117 9.9 42.064 42.190 42.064 42.190 xc_rho_set_and_dset_create 117 12.5 0.933 0.935 39.591 39.644 xc_pw_derive 702 13.5 0.010 0.010 38.892 38.906 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.502 10.508 37.476 37.485 grid_integrate_task_list 117 12.5 33.422 33.470 33.422 33.470 pw_gpu_r3dc1d_3d_ps 947 14.5 9.434 9.475 32.618 32.626 xc_pw_divergence 117 12.5 0.006 0.006 25.862 25.907 init_scf_loop 14 6.8 0.001 0.001 24.593 24.594 dbcsr_multiply_generic 2035 12.5 0.153 0.154 18.951 18.980 mp_alltoall_z22v 2000 16.9 18.919 18.924 18.919 18.924 density_rs2pw 117 9.9 0.010 0.010 18.694 18.836 xc_functional_eval 117 13.5 0.002 0.002 18.508 18.551 pbe_lda_eval 117 14.5 18.506 18.549 18.506 18.549 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 18.113 18.284 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.720 14.721 qs_scf_new_mos 106 7.8 0.001 0.001 14.044 14.049 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.043 14.048 ot_scf_mini 106 9.8 0.003 0.003 12.587 12.593 x_to_yz 1053 16.2 2.368 2.370 12.371 12.379 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 12.229 12.229 potential_pw2rs 117 12.5 0.059 0.059 10.942 10.946 yz_to_x 947 15.5 1.731 1.732 10.647 10.658 multiply_cannon 2035 13.5 0.326 0.326 9.523 9.557 build_core_ppl_forces 11 5.9 9.218 9.397 9.218 9.397 init_scf_run 11 5.9 0.000 0.000 9.227 9.228 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.227 9.227 prepare_preconditioner 14 7.8 0.000 0.000 8.889 8.893 make_preconditioner 14 8.8 0.000 0.000 8.889 8.893 pw_gpu_sf 1053 16.2 8.508 8.522 8.508 8.522 multiply_cannon_loop 2035 14.5 0.258 0.261 8.425 8.460 pw_gpu_fg 947 15.5 7.893 7.944 7.893 7.944 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.869 7.922 make_m2s 4070 13.5 0.046 0.046 7.872 7.878 make_images 4070 14.5 1.041 1.062 7.681 7.686 ot_mini 106 10.8 0.001 0.001 7.655 7.661 wfi_extrapolate 11 7.9 0.002 0.002 7.114 7.114 pw_gpu_ffc 1053 16.2 6.077 6.098 6.077 6.098 build_kinetic_matrix_low 22 6.9 5.654 5.701 5.746 5.793 build_overlap_matrix_low 22 6.9 5.570 5.579 5.656 5.665 qs_ot_get_derivative 106 11.8 0.002 0.002 4.760 4.767 transfer_rs2pw 479 10.8 0.010 0.010 4.465 4.648 pw_poisson_solve 117 10.5 0.003 0.004 4.615 4.620 pw_gpu_cff 947 15.5 4.578 4.607 4.578 4.607 multiply_cannon_multrec 4070 15.5 1.790 1.794 4.489 4.528 make_full_single_inverse 14 9.8 0.002 0.002 4.444 4.447 make_images_data 4070 15.5 0.057 0.058 4.139 4.157 hybrid_alltoall_any 4213 16.4 2.904 2.913 4.124 4.140 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.942 3.949 transfer_rs2pw_200 128 11.7 2.682 2.706 3.723 3.913 pw_derive 1053 13.8 3.845 3.846 3.845 3.846 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.672 3.828 build_core_ppl 11 7.9 3.584 3.650 3.584 3.650 mp_waitall_1 57459 16.9 3.502 3.547 3.502 3.547 transfer_pw2rs 479 13.4 0.007 0.007 3.082 3.084 ot_diis_step 106 11.8 0.005 0.006 2.873 2.874 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.804 2.805 dbcsr_sym_matrix_vector_mult 1269 12.5 0.039 0.040 2.763 2.763 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.701 2.724 qs_create_task_list 11 7.9 0.000 0.000 2.595 2.637 generate_qs_task_list 11 8.9 1.470 1.494 2.595 2.637 gev_build_subspace 23 11.5 0.011 0.011 2.587 2.587 pw_copy 1755 13.0 2.554 2.560 2.554 2.560 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.466 2.471 apply_single 120 13.8 0.001 0.001 2.465 2.470 transfer_pw2rs_200 128 14.1 1.577 1.578 2.457 2.458 dbcsr_complete_redistribute 323 11.8 0.935 0.972 2.234 2.441 dbcsr_mm_accdrv_process 9388 16.2 0.867 0.881 2.411 2.438 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.402 2.409 2.408 2.416 calculate_dm_sparse 117 9.7 0.001 0.001 2.228 2.230 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.094 2.099 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 2.052 2.054 pw_poisson_set 118 11.5 0.005 0.005 2.015 2.021 pw_integral_ab_c1d_c1d_gs 117 11.5 1.865 1.868 1.887 1.889 qs_ot_get_p 120 10.5 0.001 0.001 1.770 1.776 multiply_cannon_sync_h2d 4070 15.5 1.754 1.767 1.754 1.767 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.501 1.566 dbcsr_special_finalize 6105 15.5 0.036 0.036 1.559 1.564 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.543 1.547 pw_axpy 1170 12.0 1.517 1.525 1.517 1.525 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.359 1.519 cp_fm_cholesky_invert 14 10.8 1.458 1.458 1.458 1.458 dbcsr_merge_single_wm 4070 16.5 0.143 0.145 1.441 1.446 mp_sendrecv_dv 479 12.8 1.273 1.432 1.273 1.432 multiply_cannon_metrocomm1 4070 15.5 0.013 0.013 1.311 1.378 calculate_rho_core 11 7.9 0.174 0.175 1.297 1.345 dbcsr_dot 1125 12.2 1.218 1.228 1.290 1.291 calculate_first_density_matrix 1 7.0 0.000 0.000 1.280 1.281 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 0.984 1.039 jit_kernel_multiply 10 15.0 1.003 1.037 1.003 1.037 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 1.015 1.017 dbcsr_sort_data 4070 17.5 1.009 1.015 1.009 1.015 dbcsr_finalize 4628 13.9 0.064 0.064 0.946 0.992 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.773 0.929 dbcsr_merge_all 4098 15.1 0.188 0.189 0.831 0.877 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.850 0.852 build_core_ppnl_forces 11 5.9 0.834 0.852 0.834 0.852 qs_ot_p2m_diag 19 11.0 0.038 0.038 0.845 0.846 dbcsr_copy 7812 13.3 0.199 0.199 0.840 0.843 mp_alltoall_d11v 1899 13.8 0.798 0.812 0.798 0.812 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.808 0.810 calculate_ptrace_kp 234 9.5 0.001 0.001 0.807 0.809 cp_fm_cholesky_decompose 28 10.5 0.744 0.800 0.744 0.800 grid_create_task_list 11 9.9 0.787 0.796 0.787 0.796 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.715 0.715 qs_init_subsys 1 2.0 0.001 0.001 0.700 0.700 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.695 0.698 qs_env_setup 1 3.0 0.000 0.000 0.691 0.692 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.691 0.692 pw_env_rebuild 1 5.0 0.000 0.000 0.691 0.692 cp_fm_uplo_to_full 47 13.4 0.520 0.681 0.520 0.681 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.677 0.677 cp_fm_diag_elpa_base 19 14.0 0.666 0.668 0.676 0.676 make_images_pack 4070 15.5 0.650 0.653 0.665 0.668 pw_grid_setup 4 6.0 0.000 0.000 0.663 0.664 pw_grid_setup_internal 4 7.0 0.008 0.009 0.651 0.652 mp_sum_d 3821 11.6 0.439 0.633 0.439 0.633 make_basis_sm 14 9.3 0.001 0.001 0.591 0.592 dbcsr_copy_into_existing 22 7.9 0.581 0.585 0.581 0.586 transfer_rs2pw_70 117 11.9 0.394 0.396 0.576 0.582 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.575 0.575 acc_transpose_blocks 4070 15.5 0.025 0.025 0.558 0.562 dbcsr_mm_accdrv_process_sort 9388 17.2 0.542 0.549 0.542 0.549 pw_grid_sort 4 8.0 0.383 0.383 0.518 0.519 pw_zero 585 13.0 0.504 0.505 0.504 0.505 transfer_pw2rs_70 117 14.5 0.311 0.311 0.482 0.483 dbcsr_sort_indices 10929 16.5 0.454 0.455 0.454 0.455 calculate_ecore_overlap 22 5.9 0.001 0.002 0.236 0.451 parallel_gemm_fm_cosma 96 8.9 0.427 0.429 0.427 0.429 compute_matrix_w 11 5.9 0.000 0.000 0.423 0.424 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.423 0.424 dbcsr_data_copy_aa2 2343 15.5 0.413 0.422 0.413 0.422 reorthogonalize_vectors 10 9.0 0.000 0.000 0.416 0.417 ot_scf_init 14 7.8 0.002 0.002 0.416 0.416 mp_sum_l 6134 13.5 0.328 0.388 0.328 0.388 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.373 0.375 mp_alltoall_i22 633 13.6 0.207 0.362 0.207 0.362 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.231 0.233 0.353 0.355 dbcsr_desymmetrize_deep 143 11.8 0.091 0.092 0.342 0.346 dbcsr_add_d 1795 13.1 0.003 0.003 0.336 0.336 dbcsr_add_anytype 1795 14.1 0.179 0.180 0.332 0.333 distribute_tasks 11 9.9 0.321 0.323 0.321 0.323 setup_rec_index_2d 4070 14.5 0.318 0.321 0.318 0.321 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.288 0.296 dbcsr_mm_multrec_finalize 2035 17.5 0.023 0.024 0.283 0.291 pw_scale 468 12.0 0.287 0.288 0.287 0.288 integrate_v_core_rspace 11 7.9 0.070 0.071 0.281 0.282 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.271 0.273 dbcsr_mm_sched_finalize 2035 18.5 0.254 0.261 0.260 0.267 build_core_ppnl 11 7.9 0.253 0.266 0.253 0.266 dbcsr_make_untransposed_blocks 2481 13.4 0.248 0.250 0.261 0.262 acc_transpose_blocks_kernels 4070 16.5 0.057 0.057 0.257 0.259 acc_transpose_blocks_sync 12210 16.5 0.250 0.252 0.250 0.252 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=248.031, 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=124.61800000000001, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.064, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.422, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.919, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=18.506, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.502, 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 0.183 0.186 1053.061 1053.061 qs_mol_dyn_low 1 2.0 0.004 0.004 1050.836 1050.838 qs_forces 11 3.9 0.002 0.002 1050.785 1050.785 qs_energies 11 4.9 0.001 0.001 945.137 945.137 scf_env_do_scf 11 5.9 0.001 0.002 905.810 905.811 velocity_verlet 10 3.0 0.002 0.002 842.418 842.437 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 813.002 813.002 rebuild_ks_matrix 117 8.5 0.001 0.001 765.546 765.553 qs_ks_build_kohn_sham_matrix 117 9.5 0.024 0.024 765.545 765.552 qs_ks_update_qs_env 119 7.8 0.001 0.002 674.922 674.930 qs_vxc_create 117 10.5 0.003 0.003 522.078 522.088 xc_vxc_pw_create 117 11.5 4.745 4.747 522.075 522.085 fft_wrap_pw1pw2 3053 12.6 0.073 0.073 442.117 442.237 fft_wrap_pw1pw2_400 1649 13.9 0.010 0.010 424.039 424.162 xc_rho_set_and_dset_create 117 12.5 6.103 6.106 391.038 391.176 xc_functional_eval 234 13.5 0.004 0.004 286.904 287.050 libxc_spin_unpolarized_eval 234 14.5 286.894 287.041 286.900 287.047 qs_rho_update_rho_low 117 7.9 0.001 0.001 229.879 229.887 calculate_rho_elec 234 8.9 7.002 7.002 229.878 229.885 pw_gpu_r3dc1d_3d_ps 1532 14.1 125.741 125.774 220.983 221.161 pw_gpu_c1dr3d_3d_ps 1521 15.1 123.800 123.977 221.043 221.102 sum_up_and_integrate 117 10.5 0.008 0.008 189.588 189.856 xc_pw_derive 702 13.5 0.012 0.012 189.514 189.667 integrate_v_rspace 234 11.5 0.440 0.443 188.758 189.030 density_rs2pw 234 9.9 0.022 0.022 168.016 168.402 xc_pw_divergence 117 12.5 0.007 0.007 124.904 125.012 potential_pw2rs 234 12.5 0.283 0.290 99.164 99.179 init_scf_loop 13 6.8 0.000 0.001 92.741 92.742 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 91.403 91.404 grid_integrate_task_list 234 12.5 89.152 89.413 89.152 89.413 mp_alltoall_z22v 3053 16.6 73.900 74.259 73.900 74.259 grid_collocate_task_list 234 9.9 54.659 55.028 54.659 55.028 yz_to_x 1532 15.1 7.445 7.471 45.370 45.515 x_to_yz 1521 16.1 8.635 8.644 44.610 44.790 transfer_rs2pw 947 10.9 0.021 0.021 36.369 36.818 pw_gpu_fg 1532 15.1 32.241 32.305 32.241 32.305 transfer_rs2pw_400 245 11.8 26.075 26.160 31.777 32.201 pw_gpu_sf 1521 16.1 31.888 31.892 31.888 31.892 transfer_pw2rs 947 13.5 0.017 0.017 29.804 29.809 transfer_pw2rs_400 245 14.3 21.293 21.435 26.526 26.545 init_scf_run 11 5.9 0.000 0.000 25.009 25.009 scf_env_initial_rho_setup 11 6.9 0.000 0.001 25.009 25.009 wfi_extrapolate 11 7.9 0.002 0.002 21.436 21.436 pw_gpu_ffc 1521 16.1 20.718 20.773 20.718 20.773 dbcsr_multiply_generic 2100 12.6 0.153 0.155 19.014 19.279 pw_gpu_cff 1532 15.1 17.478 17.482 17.478 17.482 pw_poisson_solve 117 10.5 0.004 0.004 17.150 17.170 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 14.058 14.238 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.179 14.224 qs_scf_new_mos 106 7.8 0.001 0.001 13.945 13.950 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.944 13.949 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.812 13.812 ot_scf_mini 106 9.8 0.003 0.003 12.509 12.515 pw_derive 1053 13.8 11.563 11.565 11.563 11.565 multiply_cannon 2100 13.6 0.329 0.337 9.331 9.341 mp_waitall_1 59747 17.0 8.773 8.866 8.773 8.866 pw_copy 2223 13.1 8.681 8.694 8.681 8.694 pw_integral_ab_c1d_c1d_gs 117 11.5 8.282 8.326 8.505 8.517 prepare_preconditioner 13 7.8 0.000 0.000 8.386 8.387 make_preconditioner 13 8.8 0.000 0.000 8.386 8.387 multiply_cannon_loop 2100 14.6 0.268 0.271 8.256 8.280 make_m2s 4200 13.6 0.045 0.046 7.744 7.752 ot_mini 106 10.8 0.001 0.001 7.598 7.602 make_images 4200 14.6 1.029 1.038 7.558 7.567 mp_sendrecv_dv 947 12.9 6.932 7.438 6.932 7.438 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.218 7.230 build_core_ppl_forces 11 5.9 6.523 6.691 6.523 6.691 pw_poisson_set 118 11.5 0.006 0.007 6.406 6.425 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.199 6.272 pw_axpy 1638 11.7 5.685 5.689 5.685 5.689 calculate_rho_core 11 7.9 0.450 0.451 5.138 5.218 build_overlap_matrix_low 22 6.9 4.702 4.713 4.777 4.788 qs_ot_get_derivative 106 11.8 0.002 0.002 4.768 4.773 build_kinetic_matrix_low 22 6.9 4.675 4.686 4.757 4.766 multiply_cannon_multrec 4200 15.6 1.796 1.811 4.349 4.373 hybrid_alltoall_any 4338 16.5 2.853 2.859 4.096 4.106 make_images_data 4200 15.6 0.056 0.056 4.083 4.095 make_full_single_inverse 13 9.8 0.002 0.002 4.013 4.015 transfer_rs2pw_140 234 11.9 2.886 2.911 3.871 3.912 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.600 3.740 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.892 2.924 ot_diis_step 106 11.8 0.005 0.005 2.809 2.809 build_core_ppl 11 7.9 2.648 2.697 2.648 2.697 transfer_pw2rs_140 234 14.5 1.672 1.673 2.640 2.652 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.526 2.526 dbcsr_sym_matrix_vector_mult 1206 12.5 0.036 0.036 2.491 2.491 dbcsr_complete_redistribute 312 11.8 0.997 1.007 2.306 2.460 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.379 2.384 apply_single 119 13.8 0.001 0.001 2.379 2.384 gev_build_subspace 22 11.5 0.010 0.010 2.332 2.332 dbcsr_mm_accdrv_process 9484 16.3 0.640 0.642 2.274 2.284 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.222 2.227 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.158 2.159 2.164 2.165 calculate_dm_sparse 117 9.7 0.001 0.001 2.130 2.131 pw_zero 702 12.6 2.034 2.038 2.034 2.038 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.987 1.989 qs_init_subsys 1 2.0 0.001 0.001 1.959 1.959 qs_env_setup 1 3.0 0.000 0.000 1.951 1.952 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 1.950 1.951 pw_env_rebuild 1 5.0 0.000 0.000 1.950 1.951 qs_create_task_list 11 7.9 0.000 0.000 1.842 1.935 generate_qs_task_list 11 8.9 0.951 0.958 1.842 1.934 pw_grid_setup 4 6.0 0.000 0.000 1.886 1.887 pw_grid_setup_internal 4 7.0 0.020 0.020 1.855 1.856 multiply_cannon_sync_h2d 4200 15.6 1.764 1.774 1.764 1.774 qs_ot_get_p 119 10.6 0.001 0.001 1.759 1.767 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.706 1.728 pw_grid_sort 4 8.0 1.138 1.139 1.532 1.535 mp_sum_d 3885 11.5 1.243 1.531 1.243 1.531 dbcsr_special_finalize 6300 15.6 0.037 0.038 1.508 1.510 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.495 1.496 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.335 1.476 dbcsr_merge_single_wm 4200 16.6 0.138 0.140 1.387 1.390 integrate_v_core_rspace 11 7.9 0.156 0.157 1.374 1.376 multiply_cannon_metrocomm1 4200 15.6 0.013 0.013 1.268 1.305 cp_fm_cholesky_invert 13 10.8 1.296 1.296 1.296 1.296 dbcsr_dot 1134 12.2 1.180 1.181 1.251 1.254 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.209 1.224 calculate_first_density_matrix 1 7.0 0.000 0.000 1.154 1.154 jit_kernel_multiply 12 15.0 1.102 1.112 1.102 1.112 pw_scale 585 11.9 1.057 1.060 1.057 1.060 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1053.061, 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=353.57399999999996, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=286.894, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=125.741, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=123.8, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=89.152, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=73.9, 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 0.017 0.019 104.189 104.189 qs_energies 1 2.0 0.000 0.000 103.882 103.884 mp2_main 1 3.0 0.000 0.000 97.577 97.579 mp2_gpw_main 1 4.0 0.000 0.000 95.986 95.988 rpa_ri_compute_en 1 5.0 0.000 0.000 88.230 88.231 rpa_num_int 1 6.0 0.001 0.001 88.220 88.221 dbt_total 2336 9.6 0.021 0.021 71.420 71.421 compute_mat_P_omega 1 7.0 0.001 0.002 67.866 67.866 compute_mat_P_omega_contract 10 8.0 4.953 4.960 67.577 67.579 dbt_contract 787 11.0 0.046 0.047 46.667 46.674 dbt_tas_total 1149 12.2 0.131 0.132 35.856 35.856 dbt_tas_multiply 807 12.1 0.003 0.003 35.186 35.187 dbt_tas_dbm 807 14.1 0.005 0.005 27.330 27.330 dbm_multiply 807 16.1 25.983 26.206 25.983 26.206 dbt_copy 1107 10.7 0.066 0.068 25.297 25.492 compute_mat_P_omega_calc_M_occ 250 9.0 4.931 4.940 23.623 23.623 dbt_tas_mm_1N 524 15.1 0.002 0.003 17.579 17.851 dbt_reshape 594 11.8 7.262 7.390 17.101 17.167 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.041 15.041 compute_QP_energies 1 7.0 0.000 0.000 14.845 14.845 compute_self_energy_cubic_gw 1 8.0 0.110 0.111 14.844 14.845 dbt_tas_reserve_blocks_index 3266 14.3 0.637 0.642 10.542 10.650 dbm_reserve_blocks 3634 15.3 10.200 10.315 10.200 10.315 dbt_crop 1042 12.0 6.674 6.849 8.902 9.127 dbt_reserve_blocks_index 2347 13.0 0.321 0.325 8.978 9.075 dbt_reserve_blocks_index_array 2289 12.1 0.011 0.011 8.782 8.899 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.807 8.807 mp_waitall_2 2656 15.9 8.045 8.113 8.045 8.113 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 7.745 7.745 dbt_tas_mm_2 251 15.0 0.002 0.002 7.523 7.523 dbt_communicate_buffer 594 12.8 0.011 0.011 7.268 7.328 contract_cubic_gw 21 9.0 0.000 0.000 6.780 6.781 scf_env_do_scf 1 3.0 0.000 0.000 5.800 5.800 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 5.800 5.800 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.367 5.393 compute_mat_P_omega_copy_M_occ 250 9.0 0.001 0.001 5.257 5.259 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.244 4.291 dbt_tas_copy 511 11.5 2.373 2.426 4.077 4.137 multiply_cannon 30 9.1 0.009 0.010 4.058 4.103 multiply_cannon_loop 30 10.1 0.004 0.004 4.006 4.052 multiply_cannon_multrec 60 11.1 0.232 0.235 3.482 3.493 trace_sigma_gw 21 9.0 0.473 0.511 3.388 3.388 get_2c_integrals 1 6.0 0.000 0.000 3.380 3.380 mp_sync 8688 11.6 2.862 3.233 2.862 3.233 dbcsr_mm_accdrv_process 328 12.3 0.672 1.325 2.995 2.996 qs_scf_new_mos 17 5.0 0.000 0.000 2.950 2.987 jit_kernel_multiply 17 12.1 2.316 2.968 2.316 2.968 compute_2c_integrals 1 7.0 0.000 0.000 2.687 2.687 dbt_split_copyback 70 10.6 1.119 1.144 2.618 2.656 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.237 0.239 2.452 2.590 convert_to_new_pgrid 2421 14.1 0.034 0.034 2.372 2.396 dbm_copy 1614 15.1 2.338 2.363 2.338 2.363 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.339 2.345 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.331 2.332 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.301 2.302 rebuild_ks_matrix 17 6.0 0.000 0.000 2.294 2.295 fill_fm_L_from_L_loc_non_block 1 8.0 0.000 0.000 2.178 2.196 fill_fm_L_from_L_loc_non_block 1 9.0 2.088 2.106 2.088 2.106 dbt_change_pgrid 4 12.0 0.002 0.002 2.065 2.098 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=104.189, 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=46.02499999999999, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=25.983, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.2, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=8.045, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=7.262, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.674, 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 0.022 0.023 208.057 208.057 qs_forces 1 2.0 0.000 0.000 207.624 207.624 rebuild_ks_matrix 7 6.6 0.000 0.000 203.800 203.800 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 203.800 203.800 hfx_ks_matrix 7 8.6 0.000 0.000 200.001 200.004 dbt_total 849 11.0 0.009 0.009 150.981 150.981 hfx_ri_update_ks 7 9.6 0.000 0.000 114.748 114.748 hfx_ri_update_ks_Pmat 7 10.6 22.126 22.612 114.743 114.744 qs_energies 1 3.0 0.000 0.000 109.839 109.839 scf_env_do_scf 1 4.0 0.000 0.000 107.988 107.988 qs_ks_update_qs_env 8 6.0 0.000 0.000 106.056 106.057 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 97.750 97.751 dbt_contract 207 12.4 0.054 0.054 88.028 88.028 hfx_ri_update_forces 1 7.0 1.039 1.061 85.250 85.254 dbt_tas_total 369 13.4 0.081 0.083 70.873 70.873 dbt_tas_multiply 216 13.5 0.001 0.001 67.906 67.907 dbt_copy 423 11.8 0.045 0.046 57.943 58.551 scf_env_do_scf_inner_loop 6 5.0 0.000 0.000 57.619 57.619 dbt_tas_dbm 216 15.5 0.002 0.002 53.089 53.089 hfx_ri_forces_Pmat_3c 1 8.0 3.797 3.835 51.717 51.732 init_scf_loop 2 5.0 0.000 0.000 50.368 50.368 dbm_multiply 216 17.5 49.565 49.669 49.565 49.669 dbt_reshape 175 13.2 20.403 20.605 44.760 45.097 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 33.616 33.616 precalc_derivatives 1 8.0 1.794 1.804 27.239 27.241 mp_waitall_2 1022 16.5 22.823 22.950 22.823 22.950 dbt_tas_mm_2 91 16.5 0.001 0.001 22.560 22.560 dbt_crop 372 13.7 15.225 15.604 19.602 20.070 dbt_communicate_buffer 175 14.2 0.004 0.004 18.632 18.744 dbt_tas_reserve_blocks_index 1323 15.4 1.754 1.761 18.294 18.413 dbm_reserve_blocks 1491 16.3 17.193 17.300 17.193 17.300 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 17.216 17.216 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 16.798 16.798 dbt_tas_mm_3T 77 17.1 0.000 0.000 16.041 16.234 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 15.791 15.791 dbt_reserve_blocks_index 889 14.5 0.663 0.669 15.172 15.246 dbt_reserve_blocks_index_array 859 13.5 0.007 0.008 14.894 14.970 build_3c_derivatives 3 9.0 2.253 2.268 14.333 14.336 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.950 12.179 dbt_tas_copy 248 12.5 4.240 4.316 7.776 8.061 mp_sync 2901 12.8 7.584 7.741 7.584 7.741 dbt_tas_replicate 168 15.1 2.408 2.448 5.438 5.457 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.985 2.039 5.294 5.348 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.086 5.086 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.379 4.379 dbt_tas_communicate_buffer 336 16.2 0.006 0.006 4.210 4.225 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=208.057, 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=75.94699999999997, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=49.565, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=22.823, 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=22.126, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=20.403, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=17.193, 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 0.009 0.010 99.904 99.904 qs_energies 1 2.0 0.000 0.000 99.725 99.726 mp2_main 1 3.0 0.000 0.000 92.901 92.902 mp2_gpw_main 1 4.0 0.001 0.001 92.520 92.521 mp2_ri_gpw_compute_in 1 5.0 0.540 0.541 49.490 49.503 mp2_ri_gpw_compute_en 1 5.0 0.094 0.094 42.970 42.981 mp2_ri_gpw_compute_in_loop 1 6.0 0.013 0.013 41.174 41.184 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.583 12.606 40.423 40.428 dbcsr_multiply_generic 2666 8.0 0.151 0.151 21.121 21.243 ao_to_mo_and_store_B_mult_1 1328 7.0 0.013 0.014 20.226 20.347 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.702 0.704 16.547 16.556 local_gemm 1040 8.0 15.845 15.856 15.845 15.856 mp2_eri_3c_integrate_gpw 1328 7.0 0.017 0.018 15.485 15.611 make_m2s 5332 9.0 0.049 0.050 11.804 11.882 make_images 5332 10.0 2.127 2.159 11.634 11.712 multiply_cannon 2666 9.0 0.380 0.383 8.685 8.888 fft_wrap_pw1pw2 26668 10.4 0.136 0.138 8.075 8.196 hybrid_alltoall_any 6683 11.6 7.798 7.856 8.065 8.120 make_images_data 5332 11.0 0.064 0.065 7.963 8.019 multiply_cannon_loop 2666 10.0 0.195 0.197 7.623 7.821 get_2c_integrals 1 6.0 0.004 0.004 7.769 7.777 integrate_v_rspace 1338 8.0 1.003 1.007 7.736 7.747 compute_2c_integrals 1 7.0 0.006 0.007 7.208 7.210 compute_2c_integrals_loop_lm 1 8.0 0.013 0.021 7.034 7.042 mp2_eri_2c_integrate_gpw 1 9.0 1.940 1.948 7.021 7.037 collocate_function 1328 8.0 4.669 4.671 6.711 6.828 scf_env_do_scf 1 3.0 0.000 0.000 5.973 5.975 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 5.973 5.974 mp2_ri_gpw_compute_en_comm 221 7.0 1.003 1.012 5.516 5.534 grid_integrate_task_list 1338 9.0 5.409 5.420 5.409 5.420 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.452 3.457 5.232 5.238 fft_wrap_pw1pw2_20 10647 11.4 0.022 0.023 4.578 4.733 mp2_ri_gpw_compute_en_ener 1040 7.0 4.678 4.682 4.678 4.682 qs_scf_new_mos 10 5.0 0.000 0.000 4.330 4.339 pw_gpu_r3dc1d_3d 13282 12.2 4.023 4.171 4.023 4.171 multiply_cannon_multrec 2676 11.0 1.884 2.080 3.897 4.085 mp_sendrecv_dm3 442 8.0 3.520 3.541 3.520 3.541 eigensolver 11 5.8 0.001 0.001 3.042 3.045 pw_gpu_c1dr3d_3d 13280 12.7 2.858 2.886 2.858 2.886 potential_pw2rs 2666 10.0 0.097 0.098 2.865 2.876 fft_wrap_pw1pw2_10 15957 11.5 0.020 0.020 2.587 2.623 collocate_single_gaussian 1328 10.0 0.090 0.092 2.443 2.461 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.425 2.426 cp_fm_diag_elpa_base 11 7.8 2.344 2.361 2.424 2.424 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.327 2.341 copy_dbcsr_to_fm 1351 8.0 0.032 0.033 2.198 2.221 replicate_iaK_2intgroup 1 6.0 2.033 2.036 2.171 2.173 fill_local_i_aL 884 7.5 2.093 2.103 2.093 2.103 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=99.904, 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=53.590999999999994, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=15.845, 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=12.583, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=7.798, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.409, 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=4.678, 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 0.072 0.074 196.908 196.909 qs_energies 1 2.0 0.000 0.000 195.849 195.850 scf_env_do_scf 1 3.0 0.000 0.000 183.392 183.392 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 183.391 183.392 qs_ks_update_qs_env 15 5.0 0.000 0.000 100.703 100.782 rebuild_ks_matrix 15 6.0 0.000 0.000 100.511 100.590 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 100.511 100.590 qs_vxc_create 15 8.0 0.070 0.091 58.217 58.231 qs_scf_new_mos 15 5.0 0.000 0.000 52.122 52.208 fft_wrap_pw1pw2 1086 10.0 0.026 0.027 50.527 50.559 calculate_dispersion_nonloc 15 9.0 10.570 10.601 50.078 50.091 eigensolver 15 6.0 0.002 0.002 42.383 42.463 sum_up_and_integrate 15 8.0 0.001 0.001 40.783 40.871 integrate_v_rspace 15 9.0 0.043 0.044 40.758 40.845 grid_integrate_task_list 15 10.0 34.058 34.137 34.058 34.137 qs_rho_update_rho_low 16 5.0 0.000 0.000 28.199 28.199 calculate_rho_elec 16 6.0 0.175 0.176 28.199 28.199 fft_wrap_pw1pw2_150 765 11.0 0.004 0.004 26.563 26.580 pw_gpu_c1dr3d_3d_ps 585 12.1 5.321 5.324 26.381 26.415 cp_fm_diag_elpa 15 7.0 0.000 0.000 26.099 26.100 cp_fm_diag_elpa_base 15 8.0 24.318 24.869 26.093 26.097 pw_gpu_r3dc1d_3d_ps 501 11.9 4.839 5.008 24.114 24.116 grid_collocate_task_list 16 7.0 17.373 17.382 17.373 17.382 cp_fm_cholesky_restore 45 7.0 14.413 15.101 14.413 15.101 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 12.675 12.696 density_rs2pw 16 7.0 0.001 0.001 10.635 10.635 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 9.270 9.270 vdW_energy 15 10.0 9.114 9.120 9.114 9.120 mp_alltoall_z22v 1086 14.0 8.711 8.850 8.711 8.850 pw_gpu_ffc 585 13.1 8.583 8.613 8.583 8.613 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 7.995 8.088 xc_vxc_pw_create 15 9.0 0.170 0.171 8.069 8.075 pw_gpu_cff 501 12.9 7.988 8.008 7.988 8.008 pw_gpu_sf 585 13.1 6.753 6.755 6.753 6.755 copy_dbcsr_to_fm 16 5.9 0.001 0.001 6.630 6.708 potential_pw2rs 15 10.0 0.006 0.006 6.657 6.665 pw_gpu_fg 501 12.9 6.481 6.484 6.481 6.484 dbcsr_complete_redistribute 46 8.3 1.666 1.722 5.656 5.727 x_to_yz 585 13.1 0.924 0.932 5.691 5.695 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.081 5.081 yz_to_x 501 12.9 0.809 0.811 4.753 4.898 cp_fm_uplo_to_full 30 8.0 3.644 4.798 3.644 4.798 xc_pw_derive 90 11.0 0.001 0.001 4.784 4.795 xc_rho_set_and_dset_create 15 10.0 0.126 0.127 4.640 4.646 build_core_ppnl 1 5.0 4.495 4.543 4.495 4.543 gspace_mixing 14 5.0 0.121 0.121 3.941 3.941 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=196.908, 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=96.17599999999999, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.058, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=24.318, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.373, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=14.413, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=10.57, 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 2.161 2.305 158.112 158.112 qs_energies 1 2.0 0.000 0.000 155.734 155.734 ls_scf 1 3.0 0.000 0.000 148.794 148.794 ls_scf_main 1 4.0 0.000 0.001 137.707 137.707 density_matrix_trs4 5 5.0 0.003 0.003 109.202 109.215 dbcsr_multiply_generic 95 6.2 0.156 0.156 94.448 94.497 multiply_cannon 95 7.2 1.893 2.144 65.891 66.238 multiply_cannon_loop 95 8.2 0.166 0.166 54.830 55.101 multiply_cannon_multrec 190 9.2 41.386 41.454 46.475 46.597 ls_scf_dm_to_ks 5 5.0 0.000 0.000 26.612 26.631 make_m2s 190 7.2 0.014 0.014 24.289 24.303 make_images 190 8.2 5.264 5.517 23.749 23.760 matrix_ls_to_qs 5 6.0 0.000 0.000 17.524 17.655 dbcsr_complete_redistribute 11 7.5 10.668 10.872 15.066 15.148 matrix_decluster 5 7.0 0.000 0.000 13.715 13.797 arnoldi_extremal 6 6.2 0.000 0.000 11.183 11.184 arnoldi_normal_ev 6 7.2 0.005 0.005 11.183 11.184 qs_ks_update_qs_env 6 6.2 0.000 0.000 10.964 11.113 build_subspace 12 8.2 0.031 0.031 10.956 10.957 make_images_data 190 9.2 0.006 0.006 10.400 10.740 rebuild_ks_matrix 6 7.2 0.000 0.000 10.553 10.555 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.553 10.555 hybrid_alltoall_any 201 10.0 6.777 6.872 10.017 10.350 build_dftb_coulomb 6 9.2 0.796 0.799 10.252 10.254 dbcsr_matrix_vector_mult 310 9.0 0.076 0.077 9.949 10.137 dbcsr_matrix_vector_mult_local 310 10.0 9.465 9.655 9.469 9.659 ls_scf_init_scf 1 4.0 0.000 0.000 9.368 9.368 tb_ewald_overlap 6 10.2 9.037 9.195 9.037 9.195 calculate_norms 380 9.2 7.617 7.879 7.617 7.879 ls_scf_init_matrix_S 1 5.0 0.000 0.000 7.454 7.459 dbcsr_finalize 277 7.6 0.089 0.090 7.302 7.385 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 6.883 6.883 dbcsr_merge_all 247 8.6 1.319 1.325 6.719 6.792 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 6.753 6.753 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.290 6.353 build_neighbor_lists_sab_tbe 1 5.0 6.101 6.165 6.101 6.165 setup_rec_index_2d 190 8.2 4.908 4.916 4.908 4.916 dbcsr_copy 443 8.0 0.898 0.899 4.717 4.766 dbcsr_special_finalize 285 9.2 0.005 0.005 4.617 4.642 dbcsr_sort_indices 643 10.1 4.380 4.405 4.380 4.405 dbcsr_data_new 3509 9.3 4.156 4.301 4.156 4.301 dbcsr_dot 66 6.3 3.783 3.831 4.096 4.276 dbcsr_add_d 130 6.0 0.001 0.001 4.171 4.200 dbcsr_add_anytype 130 7.0 1.824 1.844 4.170 4.200 dbcsr_mm_accdrv_process 8119 10.0 0.435 0.506 4.041 4.104 mp_waitall_1 2666 10.6 3.759 4.076 3.759 4.076 dbcsr_copy_into_existing 5 8.0 3.808 3.858 3.809 3.858 dbcsr_mm_accdrv_process_sort 8119 11.0 3.556 3.597 3.556 3.597 tree_to_linear_d 11 10.5 3.481 3.510 3.481 3.510 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.203 3.393 dbcsr_mm_csr_init 95 9.2 0.005 0.005 3.203 3.393 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.173 3.363 dbcsr_mm_accdrv_init 95 11.2 0.169 0.190 3.173 3.363 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=158.112, 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=79.939, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=41.386, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=10.668, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=9.465, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.037, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.617, 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 50.653 50.653 lib_test 1 2.0 0.000 0.000 50.636 50.646 dbcsr_run_tests 3 3.0 0.000 0.001 50.635 50.646 test_multiplies_multiproc 3 4.0 0.001 0.001 39.116 39.187 dbcsr_multiply_generic 9 5.0 0.002 0.002 30.259 30.268 multiply_cannon 9 6.0 0.194 0.195 20.003 20.449 multiply_cannon_loop 9 7.0 0.003 0.003 18.518 18.827 multiply_cannon_multrec 18 8.0 9.954 10.226 17.359 17.667 dbcsr_make_random_matrix 9 4.0 7.855 7.946 11.370 11.445 dbcsr_finalize 27 5.7 0.001 0.001 7.820 7.980 dbcsr_merge_all 18 6.5 3.815 3.827 7.703 7.857 dbcsr_mm_accdrv_process 8199 9.0 1.199 1.217 7.182 7.216 dbcsr_redistribute 9 5.0 3.666 3.692 6.149 6.150 make_m2s 18 6.0 0.001 0.001 5.226 5.231 make_images 18 7.0 0.373 0.375 5.190 5.194 dbcsr_mm_accdrv_process_sort 8199 10.0 4.872 4.897 4.872 4.897 make_images_data 18 8.0 0.001 0.001 3.070 3.071 hybrid_alltoall_any 18 9.0 2.540 2.547 3.026 3.026 mp_alltoall_d11v 27 6.0 2.191 2.196 2.191 2.196 dbcsr_data_copy_aa2 18 7.5 1.825 1.984 1.825 1.984 tree_to_linear_d 9 7.0 1.921 1.927 1.921 1.927 dbcsr_data_release 507 7.7 1.493 1.504 1.493 1.504 dbcsr_data_new 354 7.4 1.122 1.163 1.122 1.163 jit_kernel_multiply 6 10.0 1.111 1.139 1.111 1.139 dbcsr_checksum 6 5.0 1.057 1.057 1.065 1.065 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=50.653, 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=20.491, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.954, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.855, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.872, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.815, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.666, 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 0.042 0.042 203.778 203.778 qs_mol_dyn_low 1 2.0 0.004 0.004 202.180 202.212 qs_forces 6 3.8 0.001 0.001 127.397 127.397 qs_energies 6 4.8 0.000 0.000 120.266 120.266 scf_env_do_scf 6 5.8 0.000 0.000 113.556 113.556 scf_env_do_scf_inner_loop 113 6.2 0.006 0.008 106.492 106.492 velocity_verlet 5 3.0 0.003 0.003 96.266 96.316 rebuild_ks_matrix 119 8.1 0.001 0.001 87.633 87.634 qs_ks_build_kohn_sham_matrix 119 9.1 0.021 0.021 87.633 87.634 qs_ks_update_qs_env 119 7.3 0.001 0.001 82.686 82.687 fft_wrap_pw1pw2 2059 12.4 0.042 0.042 69.325 69.342 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 66.433 66.463 qs_vxc_create 119 10.1 0.002 0.002 55.324 55.325 xc_vxc_pw_create 119 11.1 1.506 1.506 55.323 55.323 qmmm_el_coupling 6 3.8 0.000 0.000 38.993 39.002 qmmm_elec_with_gaussian 6 4.8 0.021 0.021 38.987 38.996 xc_pw_derive 714 13.1 0.009 0.010 38.723 38.727 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 37.535 37.608 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.196 10.203 37.198 37.215 qmmm_elec_gaussian_low_G 6 6.8 32.802 32.868 32.802 32.868 qmmm_forces 6 3.8 0.001 0.001 32.826 32.826 qmmm_forces_with_gaussian 6 4.8 0.023 0.023 31.955 32.463 pw_gpu_r3dc1d_3d_ps 964 14.0 9.197 9.198 32.073 32.073 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 30.631 31.138 xc_rho_set_and_dset_create 119 12.1 2.396 2.398 27.492 27.510 qmmm_forces_gaussian_low_G 6 6.8 25.685 26.217 25.685 26.217 xc_pw_divergence 119 12.1 0.006 0.006 25.943 25.954 qs_rho_update_rho_low 119 7.3 0.001 0.001 23.257 23.472 calculate_rho_elec 119 8.3 1.095 1.097 23.256 23.472 mp_alltoall_z22v 2059 16.4 17.608 17.646 17.608 17.646 density_rs2pw 119 9.3 0.008 0.008 17.003 17.238 sum_up_and_integrate 119 10.1 0.004 0.004 16.238 16.257 integrate_v_rspace 119 11.1 0.024 0.024 16.064 16.081 x_to_yz 1095 15.8 2.168 2.170 11.753 11.782 dbcsr_multiply_generic 2598 12.3 0.101 0.102 11.335 11.481 potential_pw2rs 119 12.1 0.033 0.033 10.307 10.309 multiply_cannon 2598 13.3 0.229 0.231 9.685 9.919 yz_to_x 964 15.0 1.707 1.707 9.729 9.741 multiply_cannon_loop 2598 14.3 0.267 0.270 9.182 9.413 qs_ks_ddapc 119 10.1 0.002 0.002 9.124 9.130 pw_gpu_sf 1095 15.8 8.526 8.530 8.526 8.530 pw_gpu_fg 964 15.0 8.195 8.211 8.195 8.211 qs_scf_new_mos 113 7.2 0.001 0.001 7.121 7.121 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.120 7.120 init_scf_loop 6 6.8 0.000 0.000 7.061 7.061 multiply_cannon_multrec 5196 15.3 3.220 3.293 6.749 6.838 ot_scf_mini 113 9.2 0.002 0.002 6.828 6.830 pw_gpu_ffc 1095 15.8 6.706 6.755 6.706 6.755 grid_integrate_task_list 119 12.1 5.733 5.752 5.733 5.752 xc_functional_eval 238 13.1 0.003 0.003 5.171 5.176 grid_collocate_task_list 119 9.3 5.122 5.130 5.122 5.130 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 4.980 4.980 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 4.946 4.971 qmmm_forces_with_gaussian_LG 6 7.8 4.946 4.971 4.946 4.971 pw_gpu_cff 964 15.0 4.887 4.890 4.887 4.890 ot_mini 113 10.2 0.001 0.001 4.757 4.758 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 4.733 4.740 qmmm_elec_with_gaussian_LG 6 7.8 4.733 4.740 4.733 4.740 pw_poisson_solve 125 9.9 0.003 0.004 4.592 4.598 init_scf_run 6 5.8 0.000 0.000 4.553 4.553 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.552 4.552 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=203.778, 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=108.28999999999999, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=32.802, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=25.685, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=17.608, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.196, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.197, yerr=0.0 Summary: Performance test took 42 minutes. Status: OK ---> Removed intermediate container 2f1b52d57dd8 ---> 59ccc1ef3a22 Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 1cc52bcd8be3 ---> Removed intermediate container 1cc52bcd8be3 ---> 777ecc91f5a8 Step 47/47 : ENTRYPOINT [] ---> Running in 7d066ae6658b ---> Removed intermediate container 7d066ae6658b ---> cd96762c7bd5 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built cd96762c7bd5 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: 2026-08-13 07:54:11+00:00