StartDate: 2026-07-25 06:42:37+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 71c3ab0c0b558fd9ed8ea010a76e5cd388a72f96 CommitTime: 2026-07-24 11:35:44 +0200 CommitAuthor: Jiacheng Xu CommitSubject: build: drop UCC requirement for cuSOLVERMp 0.7+ (#5618) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=71c3ab0c0b558fd9ed8ea010a76e5cd388a72f96 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 423.6MB 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 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 2cd52cbb1ebe: Waiting 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 02cb0e091e33: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 32f112e3802c: Download complete 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Verifying Checksum 9c3d619183d2: Download complete 7f7602a82106: Verifying Checksum 7f7602a82106: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 6cb9b761b877: Verifying Checksum 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: 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/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 ---> 1812799ab160 Step 11/46 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 78f639e695eb Step 12/46 : 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 ---> 2b4345076b25 Step 13/46 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 74bed2d1fbbd Step 14/46 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> f66860c792b5 Step 15/46 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> dc7c0b11ba48 Step 16/46 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 46ca4f51d803 Step 17/46 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 3e8e0daead82 Step 18/46 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 02931eb6fe13 Step 19/46 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 9b974d782fbf Step 20/46 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> 9c9eeec16d1d Step 21/46 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> 454e1e7b4119 Step 22/46 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in 1bafba21e9f1 ==================== Installing Libxsmm ==================== wget --quiet https://www.cp2k.org/static/downloads/libxsmm-2.0.0.tar.gz -O libxsmm-2.0.0.tar.gz libxsmm-2.0.0.tar.gz: OK Checksum of libxsmm-2.0.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxsmm-2.0.0 Step libxsmm took 21.00 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 123.00 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 37.00 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 67.00 seconds. ---> Removed intermediate container 1bafba21e9f1 ---> 87b04eec9442 Step 23/46 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> 2884e6a8a3ad Step 24/46 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in 756502ff043a ==================== 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 316.00 seconds. ---> Removed intermediate container 756502ff043a ---> 88462093cb59 Step 25/46 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> 8405d9d26992 Step 26/46 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in 055c5f048113 ==================== 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 75.00 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 055c5f048113 ---> af24cf1bd1c2 Step 27/46 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> 337107de61b1 Step 28/46 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in 0a4b3d5dcfd9 ==================== 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 131.00 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 16.00 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 14.00 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 0a4b3d5dcfd9 ---> 4ec3fe5fd90a Step 29/46 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> d21db81354b7 Step 30/46 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in 62514c5bb87a 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 44.00 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 23.00 seconds. ==================== Installing SpLA ==================== wget --quiet https://www.cp2k.org/static/downloads/SpLA-1.6.1.tar.gz -O SpLA-1.6.1.tar.gz SpLA-1.6.1.tar.gz: OK Checksum of SpLA-1.6.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpLA-1.6.1 Step spla took 25.00 seconds. ==================== Installing SIRIUS ==================== wget --quiet https://www.cp2k.org/static/downloads/SIRIUS-7.11.1.tar.gz -O SIRIUS-7.11.1.tar.gz SIRIUS-7.11.1.tar.gz: OK Checksum of SIRIUS-7.11.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.11.1 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 62514c5bb87a ---> 03da0298abeb Step 31/46 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> 66925cba6845 Step 32/46 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in ddece993ecd3 ==================== 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 136.00 seconds. ---> Removed intermediate container ddece993ecd3 ---> 209f5d60f5e3 Step 33/46 : WORKDIR /opt/cp2k ---> Running in 8e39a27cecbc ---> Removed intermediate container 8e39a27cecbc ---> da2e0b1e5a90 Step 34/46 : COPY ./src ./src ---> 9d1256c2acea Step 35/46 : COPY ./data ./data ---> 28d155513c22 Step 36/46 : COPY ./tools/build_utils ./tools/build_utils ---> fe4dade11d29 Step 37/46 : COPY ./cmake ./cmake ---> 32cc47ceaba3 Step 38/46 : COPY ./CMakeLists.txt . ---> a3f3bb557e1b Step 39/46 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 84f2786ae16a Step 40/46 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 995302a9c73d ==================== Building CP2K ==================== -- The Fortran compiler identification is GNU 13.3.0 -- The C compiler identification is GNU 13.3.0 -- The CXX compiler identification is GNU 13.3.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/bin/gfortran - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/gcc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/g++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found PkgConfig: /usr/bin/pkg-config (found version "1.8.1") -- Found Python: /usr/bin/python3.12 (found version "3.12.3") found components: Interpreter -- Found MPI_C: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so (found version "5.0") -- Found MPI_CXX: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so (found version "5.0") -- Found MPI_Fortran: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpifort.so (found version "5.0") -- Found MPI: TRUE (found version "5.0") found components: C CXX Fortran -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE -- Found MPI: TRUE (found version "5.0") found components: CXX C Fortran -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: CXX C Fortran -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS) -- Checking for module 'openblas' -- Found openblas, version 0.3.33 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Checking for module '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 -- 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 "2.1.1") 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 -- Found LibGint: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a -- 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-7.1.2/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 "2.1.1") 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-2026.02.002/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-0.3.33/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so - LAPACK - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.33/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so - MPI - Include directories: /opt/cp2k-toolchain/install/mpich-5.0.1/include - Libraries: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so;/opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so - MPI_F08: Enabled - ScaLAPACK - Vendor: auto - Include directories: - Libraries: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a - Hardware acceleration - Backend: CUDA - GPU architectures: 70 - GPU profiling enabled: OFF - GPU-accelerated modules - ELPA: ON - GRID: ON - DBM: ON - PW: ON - LibXC - Include directories: /opt/cp2k-toolchain/install/libxc-7.1.2/include/ - Libraries: /opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxc.a - 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: - 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) - Spglib - 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 (14.0s) -- Generating done (0.6s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 995302a9c73d ---> 264a7d39ba7e Step 41/46 : COPY ./benchmarks ./benchmarks ---> 6637ccee2f51 Step 42/46 : COPY ./tools/regtesting ./tools/regtesting ---> 65f15f734206 Step 43/46 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> c61f7cdd1ba8 Step 44/46 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in d2d4717e2d90 ============== 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 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 0.029 0.029 102.674 102.674 qs_mol_dyn_low 1 2.0 0.005 0.005 102.207 102.210 qs_forces 11 3.9 0.002 0.002 102.154 102.154 qs_energies 11 4.9 0.001 0.001 90.888 90.892 scf_env_do_scf 11 5.9 0.001 0.001 75.156 75.157 scf_env_do_scf_inner_loop 108 6.5 0.007 0.010 64.158 64.158 velocity_verlet 10 3.0 0.002 0.002 62.736 62.755 rebuild_ks_matrix 119 8.3 0.001 0.001 27.603 27.605 qs_ks_build_kohn_sham_matrix 119 9.3 0.020 0.020 27.602 27.604 dbcsr_multiply_generic 2286 12.5 0.151 0.153 26.080 26.166 qs_ks_update_qs_env 119 7.6 0.001 0.001 25.641 25.644 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.361 22.380 calculate_rho_elec 119 8.7 0.908 0.918 22.360 22.380 qs_scf_new_mos 108 7.5 0.001 0.001 21.261 21.266 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.260 21.265 ot_scf_mini 108 9.5 0.003 0.003 19.276 19.278 fft_wrap_pw1pw2 1201 11.6 0.023 0.024 17.023 17.063 sum_up_and_integrate 119 10.3 0.002 0.002 14.615 14.705 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.634 14.645 integrate_v_rspace 119 11.3 0.358 0.362 14.520 14.610 multiply_cannon 2286 13.5 0.346 0.352 13.266 13.270 multiply_cannon_loop 2286 14.5 0.277 0.280 12.136 12.139 ot_mini 108 10.5 0.001 0.001 11.230 11.231 density_rs2pw 119 9.7 0.008 0.008 11.068 11.204 make_m2s 4572 13.5 0.046 0.047 11.107 11.113 make_images 4572 14.5 1.178 1.180 10.924 10.929 init_scf_loop 11 6.9 0.000 0.000 10.915 10.915 grid_collocate_task_list 119 9.7 10.347 10.444 10.347 10.444 pw_gpu_r3dc1d_3d_ps 606 13.1 2.384 2.404 8.772 8.784 pw_gpu_c1dr3d_3d_ps 595 14.2 2.260 2.281 8.221 8.273 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.992 8.157 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.868 7.868 grid_integrate_task_list 119 12.3 7.612 7.706 7.612 7.706 prepare_preconditioner 11 7.9 0.000 0.000 7.503 7.506 make_preconditioner 11 8.9 0.000 0.000 7.503 7.506 init_scf_run 11 5.9 0.000 0.000 7.198 7.198 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.197 7.197 qs_ot_get_derivative 108 11.5 0.002 0.002 6.868 6.872 multiply_cannon_multrec 4572 15.5 2.055 2.062 6.618 6.672 hybrid_alltoall_any 4725 16.4 4.833 4.835 6.596 6.611 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.316 6.583 potential_pw2rs 119 12.3 0.037 0.037 6.550 6.550 make_images_data 4572 15.5 0.059 0.060 6.482 6.491 mp_alltoall_z22v 1201 15.6 4.322 4.378 4.322 4.378 ot_diis_step 108 11.5 0.006 0.006 4.338 4.338 dbcsr_mm_accdrv_process 9594 16.2 0.825 0.996 4.170 4.225 build_core_ppl_forces 11 5.9 4.062 4.163 4.062 4.163 wfi_extrapolate 11 7.9 0.001 0.001 4.072 4.072 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.999 4.044 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.763 3.767 apply_single 119 13.6 0.001 0.001 3.763 3.767 mp_waitall_1 64495 16.9 3.719 3.756 3.719 3.756 dbcsr_complete_redistribute 329 12.2 1.291 1.297 3.373 3.631 calculate_dm_sparse 119 9.5 0.001 0.001 3.524 3.530 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.486 3.515 qs_ot_get_p 119 10.4 0.001 0.001 3.465 3.467 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.100 3.100 multiply_cannon_sync_h2d 4572 15.5 3.036 3.052 3.036 3.052 jit_kernel_multiply 12 15.7 2.713 2.938 2.713 2.938 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.881 2.882 transfer_rs2pw 487 10.6 0.009 0.009 2.666 2.827 yz_to_x 606 14.1 0.451 0.455 2.671 2.700 qs_create_task_list 11 7.9 0.000 0.000 2.617 2.691 generate_qs_task_list 11 8.9 1.184 1.189 2.617 2.691 pw_poisson_solve 119 10.3 0.003 0.003 2.658 2.659 calculate_first_density_matrix 1 7.0 0.000 0.000 2.635 2.635 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.603 2.614 x_to_yz 595 15.2 0.473 0.475 2.575 2.595 transfer_rs2pw_140 130 11.5 1.586 1.607 2.225 2.398 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.387 2.389 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.345 2.346 cp_fm_cholesky_invert 11 10.9 2.327 2.327 2.327 2.327 pw_gpu_fg 606 14.1 2.294 2.307 2.294 2.307 qs_ot_p2m_diag 50 11.0 0.090 0.092 2.265 2.267 build_core_ppl 11 7.9 2.091 2.124 2.091 2.124 dbcsr_special_finalize 6858 15.5 0.041 0.041 2.059 2.062 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=102.674, yerr=0.0 Plot: name="H2O-64_timings_6cpu_1gpu", title="Timings of H2O-64 with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="rest", label="rest", y=71.498, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.347, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.612, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.833, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.322, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.062, 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 0.027 0.028 93.169 93.169 qs_mol_dyn_low 1 2.0 0.004 0.005 92.720 92.722 qs_forces 11 3.9 0.002 0.002 92.671 92.671 qs_energies 11 4.9 0.001 0.001 81.373 81.373 scf_env_do_scf 11 5.9 0.001 0.001 65.377 65.379 velocity_verlet 10 3.0 0.001 0.002 58.703 58.720 scf_env_do_scf_inner_loop 96 6.5 0.006 0.008 54.423 54.423 rebuild_ks_matrix 107 8.3 0.001 0.001 25.040 25.042 qs_ks_build_kohn_sham_matrix 107 9.3 0.017 0.017 25.039 25.041 dbcsr_multiply_generic 1966 12.4 0.131 0.132 23.244 23.251 qs_ks_update_qs_env 107 7.6 0.001 0.001 22.913 22.915 qs_scf_new_mos 96 7.5 0.001 0.001 18.644 18.648 qs_scf_loop_do_ot 96 8.5 0.001 0.001 18.643 18.648 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.670 17.690 calculate_rho_elec 107 8.7 0.803 0.808 17.669 17.689 ot_scf_mini 96 9.5 0.003 0.003 16.895 16.896 fft_wrap_pw1pw2 1081 11.6 0.020 0.021 15.274 15.316 sum_up_and_integrate 107 10.3 0.002 0.002 13.487 13.501 integrate_v_rspace 107 11.3 0.323 0.324 13.403 13.415 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.131 13.161 multiply_cannon 1966 13.4 0.294 0.297 11.822 11.834 multiply_cannon_loop 1966 14.4 0.235 0.237 10.881 10.902 init_scf_loop 11 6.9 0.000 0.000 10.870 10.871 density_rs2pw 107 9.7 0.007 0.007 9.877 9.988 make_m2s 3932 13.4 0.040 0.040 9.928 9.932 ot_mini 96 10.5 0.001 0.001 9.867 9.868 make_images 3932 14.4 1.064 1.069 9.766 9.770 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.674 8.674 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.020 8.147 pw_gpu_r3dc1d_3d_ps 546 13.1 2.141 2.151 7.869 7.878 prepare_preconditioner 11 7.9 0.000 0.000 7.528 7.539 make_preconditioner 11 8.9 0.000 0.000 7.527 7.539 pw_gpu_c1dr3d_3d_ps 535 14.2 2.016 2.032 7.379 7.429 grid_integrate_task_list 107 12.3 7.215 7.228 7.215 7.228 grid_collocate_task_list 107 9.7 6.961 7.038 6.961 7.038 init_scf_run 11 5.9 0.000 0.000 6.657 6.658 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.657 6.657 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.350 6.609 qs_ot_get_derivative 96 11.5 0.001 0.001 6.046 6.048 multiply_cannon_multrec 3932 15.4 1.838 1.851 5.987 6.028 hybrid_alltoall_any 4079 16.3 4.331 4.333 5.945 5.964 potential_pw2rs 107 12.3 0.033 0.033 5.865 5.867 make_images_data 3932 15.4 0.051 0.051 5.795 5.808 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.308 4.451 build_core_ppl_forces 11 5.9 4.056 4.139 4.056 4.139 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.972 4.046 mp_alltoall_z22v 1081 15.6 3.841 3.863 3.841 3.863 dbcsr_mm_accdrv_process 8450 16.1 0.900 1.206 3.805 3.838 wfi_extrapolate 11 7.9 0.001 0.001 3.802 3.802 ot_diis_step 96 11.5 0.005 0.005 3.799 3.799 dbcsr_complete_redistribute 317 12.2 1.276 1.286 3.480 3.745 qs_create_task_list 11 7.9 0.000 0.000 3.412 3.485 generate_qs_task_list 11 8.9 1.449 1.459 3.412 3.485 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.362 3.364 apply_single 107 13.6 0.001 0.001 3.361 3.364 mp_waitall_1 55487 16.8 3.268 3.318 3.268 3.318 calculate_dm_sparse 107 9.5 0.001 0.001 3.125 3.130 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.128 3.128 qs_ot_get_p 107 10.4 0.001 0.001 2.968 2.973 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.793 2.795 multiply_cannon_sync_h2d 3932 15.4 2.757 2.774 2.757 2.774 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.732 2.744 jit_kernel_multiply 12 15.6 2.347 2.625 2.347 2.625 transfer_rs2pw 439 10.6 0.007 0.007 2.417 2.588 calculate_first_density_matrix 1 7.0 0.000 0.000 2.423 2.423 yz_to_x 546 14.1 0.405 0.407 2.362 2.373 pw_poisson_solve 107 10.3 0.003 0.003 2.344 2.349 cp_fm_cholesky_invert 11 10.9 2.324 2.325 2.324 2.325 x_to_yz 535 15.2 0.422 0.423 2.307 2.316 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.269 2.269 transfer_rs2pw_140 118 11.5 1.419 1.432 2.023 2.206 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.155 2.169 build_core_ppl 11 7.9 2.089 2.137 2.089 2.137 pw_gpu_fg 546 14.1 2.078 2.093 2.078 2.093 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.026 2.026 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.744 2.005 qs_ot_p2m_diag 44 11.0 0.078 0.080 1.949 1.951 build_kinetic_matrix_low 22 6.9 1.827 1.850 1.922 1.947 build_overlap_matrix_low 22 6.9 1.804 1.806 1.895 1.896 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=93.169, yerr=0.0 Plot: name="H2O-64_nonortho_timings_6cpu_1gpu", title="Timings of H2O-64_nonortho with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="rest", label="rest", y=66.765, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.215, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.961, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.331, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.056, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=3.841, 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 0.046 244.516 244.516 qs_mol_dyn_low 1 2.0 0.004 0.004 243.783 243.786 qs_forces 11 3.9 0.002 0.002 243.733 243.733 qs_energies 11 4.9 0.001 0.001 211.637 211.637 velocity_verlet 10 3.0 0.001 0.002 192.262 192.280 scf_env_do_scf 11 5.9 0.001 0.002 190.494 190.495 scf_env_do_scf_inner_loop 106 6.8 0.006 0.008 166.198 166.198 rebuild_ks_matrix 117 8.5 0.001 0.001 125.608 125.617 qs_ks_build_kohn_sham_matrix 117 9.5 0.019 0.020 125.607 125.616 qs_ks_update_qs_env 120 7.8 0.001 0.001 111.809 111.819 fft_wrap_pw1pw2 2000 12.9 0.045 0.045 70.069 70.097 qs_vxc_create 117 10.5 0.004 0.004 66.695 66.715 xc_vxc_pw_create 117 11.5 1.506 1.522 66.692 66.711 fft_wrap_pw1pw2_200 1298 14.3 0.008 0.008 66.424 66.460 qs_rho_update_rho_low 117 7.9 0.001 0.001 61.888 61.897 calculate_rho_elec 117 8.9 1.265 1.268 61.887 61.896 sum_up_and_integrate 117 10.5 0.003 0.003 44.667 44.700 integrate_v_rspace 117 11.5 0.223 0.223 44.490 44.520 grid_collocate_task_list 117 9.9 42.048 42.155 42.048 42.155 xc_rho_set_and_dset_create 117 12.5 0.929 0.932 38.945 38.966 xc_pw_derive 702 13.5 0.009 0.009 38.812 38.844 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.556 10.579 37.411 37.430 grid_integrate_task_list 117 12.5 33.252 33.296 33.252 33.296 pw_gpu_r3dc1d_3d_ps 947 14.5 9.562 9.652 32.601 32.649 xc_pw_divergence 117 12.5 0.005 0.005 25.830 25.864 init_scf_loop 14 6.8 0.001 0.001 24.230 24.231 mp_alltoall_z22v 2000 16.9 18.956 19.103 18.956 19.103 density_rs2pw 117 9.9 0.009 0.009 18.535 18.637 dbcsr_multiply_generic 2035 12.5 0.144 0.144 18.205 18.257 xc_functional_eval 117 13.5 0.002 0.002 17.922 17.925 pbe_lda_eval 117 14.5 17.921 17.924 17.921 17.924 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 17.236 17.458 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.592 14.592 qs_scf_new_mos 106 7.8 0.001 0.001 13.473 13.482 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.472 13.481 x_to_yz 1053 16.2 2.354 2.357 12.416 12.447 ot_scf_mini 106 9.8 0.003 0.003 12.057 12.064 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.624 11.624 potential_pw2rs 117 12.5 0.059 0.059 11.014 11.028 yz_to_x 947 15.5 1.755 1.766 10.649 10.752 multiply_cannon 2035 13.5 0.301 0.307 9.158 9.158 build_core_ppl_forces 11 5.9 8.794 9.038 8.794 9.038 init_scf_run 11 5.9 0.000 0.000 9.019 9.019 scf_env_initial_rho_setup 11 6.9 0.000 0.000 9.018 9.018 prepare_preconditioner 14 7.8 0.000 0.000 8.647 8.653 make_preconditioner 14 8.8 0.000 0.000 8.647 8.653 pw_gpu_sf 1053 16.2 8.376 8.381 8.376 8.381 multiply_cannon_loop 2035 14.5 0.243 0.245 8.126 8.144 pw_gpu_fg 947 15.5 7.775 7.814 7.775 7.814 make_m2s 4070 13.5 0.045 0.045 7.549 7.560 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.401 7.488 make_images 4070 14.5 1.017 1.030 7.366 7.378 ot_mini 106 10.8 0.001 0.001 7.328 7.336 wfi_extrapolate 11 7.9 0.001 0.001 7.038 7.038 pw_gpu_ffc 1053 16.2 6.045 6.068 6.045 6.068 build_kinetic_matrix_low 22 6.9 5.280 5.290 5.369 5.380 build_overlap_matrix_low 22 6.9 5.242 5.250 5.319 5.326 pw_poisson_solve 117 10.5 0.003 0.003 4.645 4.655 transfer_rs2pw 479 10.8 0.009 0.010 4.374 4.579 pw_gpu_cff 947 15.5 4.552 4.556 4.552 4.556 qs_ot_get_derivative 106 11.8 0.002 0.002 4.514 4.522 multiply_cannon_multrec 4070 15.5 1.744 1.765 4.285 4.296 make_full_single_inverse 14 9.8 0.002 0.002 4.259 4.260 make_images_data 4070 15.5 0.054 0.055 3.954 3.959 hybrid_alltoall_any 4213 16.4 2.749 2.778 3.946 3.947 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.846 3.908 pw_derive 1053 13.8 3.894 3.902 3.894 3.902 transfer_rs2pw_200 128 11.7 2.608 2.636 3.642 3.851 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.586 3.742 build_core_ppl 11 7.9 3.450 3.523 3.450 3.523 mp_waitall_1 57459 16.9 3.411 3.416 3.411 3.416 transfer_pw2rs 479 13.4 0.006 0.006 3.075 3.075 ot_diis_step 106 11.8 0.005 0.005 2.794 2.794 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.661 2.662 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.634 2.644 dbcsr_sym_matrix_vector_mult 1269 12.5 0.036 0.036 2.626 2.626 pw_copy 1755 13.0 2.570 2.573 2.570 2.573 qs_create_task_list 11 7.9 0.000 0.000 2.482 2.511 generate_qs_task_list 11 8.9 1.379 1.384 2.482 2.511 dbcsr_complete_redistribute 323 11.8 0.932 0.959 2.268 2.471 transfer_pw2rs_200 128 14.1 1.580 1.587 2.462 2.463 gev_build_subspace 23 11.5 0.010 0.010 2.455 2.455 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.387 2.388 apply_single 120 13.8 0.001 0.001 2.387 2.388 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.272 2.272 2.278 2.278 dbcsr_mm_accdrv_process 9388 16.2 0.818 1.016 2.270 2.278 calculate_dm_sparse 117 9.7 0.001 0.001 2.120 2.122 pw_poisson_set 118 11.5 0.004 0.004 2.038 2.048 qs_ot_get_derivative_taylor 89 12.9 0.003 0.003 1.994 1.999 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.955 1.958 pw_integral_ab_c1d_c1d_gs 117 11.5 1.852 1.856 1.884 1.886 multiply_cannon_sync_h2d 4070 15.5 1.774 1.797 1.774 1.797 qs_ot_get_p 120 10.5 0.001 0.001 1.683 1.690 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.502 1.556 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.383 1.541 pw_axpy 1170 12.0 1.524 1.529 1.524 1.529 dbcsr_special_finalize 6105 15.5 0.037 0.037 1.479 1.482 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.462 1.463 mp_sendrecv_dv 479 12.8 1.262 1.441 1.262 1.441 calculate_rho_core 11 7.9 0.166 0.166 1.313 1.401 cp_fm_cholesky_invert 14 10.8 1.383 1.383 1.383 1.383 dbcsr_merge_single_wm 4070 16.5 0.132 0.135 1.364 1.368 multiply_cannon_metrocomm1 4070 15.5 0.012 0.012 1.248 1.293 dbcsr_dot 1125 12.2 1.188 1.189 1.264 1.267 calculate_first_density_matrix 1 7.0 0.000 0.000 1.172 1.172 jit_kernel_multiply 12 15.0 0.927 1.134 0.927 1.134 transfer_dbcsr_to_fm 14 10.8 0.001 0.002 1.005 1.055 dbcsr_finalize 4628 13.9 0.061 0.062 0.931 0.974 dbcsr_sort_data 4070 17.5 0.953 0.953 0.953 0.953 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.801 0.951 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.949 0.949 dbcsr_merge_all 4098 15.1 0.186 0.186 0.821 0.865 mp_sum_d 3821 11.6 0.564 0.815 0.564 0.815 dbcsr_copy 7812 13.3 0.196 0.196 0.813 0.814 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.811 0.811 build_core_ppnl_forces 11 5.9 0.798 0.810 0.798 0.810 mp_alltoall_d11v 1899 13.8 0.799 0.808 0.799 0.808 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.791 0.792 qs_ot_p2m_diag 19 11.0 0.036 0.037 0.792 0.792 calculate_ptrace_kp 234 9.5 0.001 0.001 0.790 0.791 grid_create_task_list 11 9.9 0.764 0.776 0.764 0.776 cp_fm_cholesky_decompose 28 10.5 0.717 0.767 0.717 0.767 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.702 0.704 cp_fm_uplo_to_full 47 13.4 0.512 0.674 0.512 0.674 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.668 0.668 make_images_pack 4070 15.5 0.637 0.645 0.652 0.660 qs_init_subsys 1 2.0 0.001 0.001 0.650 0.650 qs_env_setup 1 3.0 0.000 0.000 0.642 0.643 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.642 0.643 pw_env_rebuild 1 5.0 0.000 0.000 0.641 0.642 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.633 0.633 cp_fm_diag_elpa_base 19 14.0 0.623 0.625 0.632 0.632 pw_grid_setup 4 6.0 0.000 0.000 0.616 0.617 pw_grid_setup_internal 4 7.0 0.008 0.008 0.605 0.606 transfer_rs2pw_70 117 11.9 0.389 0.389 0.566 0.571 dbcsr_copy_into_existing 22 7.9 0.562 0.564 0.562 0.564 calculate_ecore_overlap 22 5.9 0.001 0.001 0.312 0.564 make_basis_sm 14 9.3 0.001 0.001 0.560 0.560 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.546 0.549 acc_transpose_blocks 4070 15.5 0.023 0.023 0.526 0.531 dbcsr_mm_accdrv_process_sort 9388 17.2 0.525 0.525 0.525 0.525 pw_zero 585 13.0 0.511 0.517 0.511 0.517 pw_grid_sort 4 8.0 0.356 0.357 0.485 0.487 transfer_pw2rs_70 117 14.5 0.310 0.310 0.474 0.475 dbcsr_sort_indices 10929 16.5 0.441 0.442 0.441 0.442 ot_scf_init 14 7.8 0.002 0.002 0.410 0.417 compute_matrix_w 11 5.9 0.000 0.000 0.415 0.415 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.414 0.415 parallel_gemm_fm_cosma 96 8.9 0.407 0.409 0.407 0.409 dbcsr_data_copy_aa2 2343 15.5 0.389 0.404 0.389 0.404 reorthogonalize_vectors 10 9.0 0.000 0.000 0.395 0.396 mp_sum_l 6134 13.5 0.320 0.385 0.320 0.385 mp_alltoall_i22 633 13.6 0.216 0.378 0.216 0.378 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.217 0.218 0.338 0.340 dbcsr_desymmetrize_deep 143 11.8 0.090 0.092 0.338 0.340 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.327 0.331 distribute_tasks 11 9.9 0.323 0.330 0.323 0.330 dbcsr_add_d 1795 13.1 0.003 0.003 0.325 0.327 dbcsr_add_anytype 1795 14.1 0.173 0.175 0.322 0.323 setup_rec_index_2d 4070 14.5 0.305 0.309 0.305 0.309 integrate_v_core_rspace 11 7.9 0.069 0.069 0.296 0.297 pw_scale 468 12.0 0.289 0.290 0.289 0.290 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.271 0.272 dbcsr_mm_multrec_finalize 2035 17.5 0.021 0.021 0.266 0.267 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.263 0.264 dbcsr_make_untransposed_blocks 2481 13.4 0.240 0.240 0.251 0.252 dbcsr_mm_sched_finalize 2035 18.5 0.240 0.242 0.245 0.247 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=244.516, 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=121.78299999999999, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.048, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.252, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.956, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=17.921, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.556, 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 0.189 0.193 1043.658 1043.659 qs_mol_dyn_low 1 2.0 0.004 0.004 1041.332 1041.335 qs_forces 11 3.9 0.002 0.002 1041.283 1041.283 qs_energies 11 4.9 0.001 0.001 936.791 936.792 scf_env_do_scf 11 5.9 0.001 0.002 898.022 898.023 velocity_verlet 10 3.0 0.001 0.002 830.612 830.630 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 805.892 805.892 rebuild_ks_matrix 117 8.5 0.001 0.001 758.636 758.636 qs_ks_build_kohn_sham_matrix 117 9.5 0.021 0.021 758.635 758.635 qs_ks_update_qs_env 119 7.8 0.001 0.001 668.723 668.723 qs_vxc_create 117 10.5 0.004 0.004 517.473 517.482 xc_vxc_pw_create 117 11.5 4.705 4.716 517.469 517.478 fft_wrap_pw1pw2 3053 12.6 0.072 0.072 436.977 437.856 fft_wrap_pw1pw2_400 1649 13.9 0.010 0.011 419.189 420.052 xc_rho_set_and_dset_create 117 12.5 6.053 6.076 388.324 389.025 xc_functional_eval 234 13.5 0.004 0.004 285.340 286.006 libxc_lda_eval 234 14.5 285.330 285.996 285.337 286.002 qs_rho_update_rho_low 117 7.9 0.001 0.001 228.317 228.328 calculate_rho_elec 234 8.9 6.923 6.941 228.316 228.326 pw_gpu_r3dc1d_3d_ps 1532 14.1 123.755 124.011 218.297 219.157 pw_gpu_c1dr3d_3d_ps 1521 15.1 122.083 122.356 218.589 218.608 sum_up_and_integrate 117 10.5 0.005 0.005 187.728 188.164 xc_pw_derive 702 13.5 0.011 0.012 186.892 187.542 integrate_v_rspace 234 11.5 0.438 0.440 186.892 187.329 density_rs2pw 234 9.9 0.020 0.020 166.959 167.281 xc_pw_divergence 117 12.5 0.006 0.007 123.159 123.828 potential_pw2rs 234 12.5 0.288 0.292 98.075 98.287 init_scf_loop 13 6.8 0.000 0.001 92.064 92.065 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 90.685 90.685 grid_integrate_task_list 234 12.5 88.378 89.029 88.378 89.029 mp_alltoall_z22v 3053 16.6 73.527 74.911 73.527 74.911 grid_collocate_task_list 234 9.9 54.287 54.607 54.287 54.607 yz_to_x 1532 15.1 7.493 7.510 45.423 46.525 x_to_yz 1521 16.1 8.647 8.656 44.245 44.500 transfer_rs2pw 947 10.9 0.021 0.021 36.068 36.439 transfer_rs2pw_400 245 11.8 25.782 26.017 31.524 31.869 pw_gpu_fg 1532 15.1 31.734 31.742 31.734 31.742 pw_gpu_sf 1521 16.1 31.656 31.689 31.656 31.689 transfer_pw2rs 947 13.5 0.016 0.016 29.555 29.562 transfer_pw2rs_400 245 14.3 20.941 21.195 26.294 26.316 init_scf_run 11 5.9 0.000 0.000 24.746 24.746 scf_env_initial_rho_setup 11 6.9 0.000 0.001 24.745 24.745 wfi_extrapolate 11 7.9 0.002 0.002 21.117 21.117 pw_gpu_ffc 1521 16.1 20.578 20.583 20.578 20.583 dbcsr_multiply_generic 2100 12.6 0.145 0.146 18.786 19.233 pw_gpu_cff 1532 15.1 17.233 17.254 17.233 17.254 pw_poisson_solve 117 10.5 0.003 0.003 17.126 17.146 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 13.949 13.998 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 13.631 13.799 qs_scf_new_mos 106 7.8 0.001 0.001 13.688 13.692 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.687 13.691 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.528 13.528 ot_scf_mini 106 9.8 0.003 0.003 12.263 12.263 pw_derive 1053 13.8 11.663 11.664 11.663 11.664 multiply_cannon 2100 13.6 0.305 0.307 9.278 9.288 mp_waitall_1 59747 17.0 8.840 9.106 8.840 9.106 pw_copy 2223 13.1 8.679 8.688 8.679 8.688 pw_integral_ab_c1d_c1d_gs 117 11.5 8.139 8.291 8.493 8.503 prepare_preconditioner 13 7.8 0.000 0.000 8.378 8.379 make_preconditioner 13 8.8 0.000 0.000 8.378 8.379 multiply_cannon_loop 2100 14.6 0.253 0.254 8.248 8.254 mp_sendrecv_dv 947 12.9 6.969 7.568 6.969 7.568 make_m2s 4200 13.6 0.044 0.044 7.467 7.471 ot_mini 106 10.8 0.001 0.001 7.419 7.420 make_images 4200 14.6 1.007 1.008 7.284 7.288 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.083 7.111 build_core_ppl_forces 11 5.9 6.385 6.532 6.385 6.532 pw_poisson_set 118 11.5 0.006 0.006 6.448 6.468 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.072 6.113 pw_axpy 1638 11.7 5.691 5.692 5.691 5.692 calculate_rho_core 11 7.9 0.444 0.445 5.012 5.053 build_kinetic_matrix_low 22 6.9 4.523 4.543 4.602 4.622 qs_ot_get_derivative 106 11.8 0.002 0.002 4.607 4.609 build_overlap_matrix_low 22 6.9 4.498 4.518 4.568 4.590 multiply_cannon_multrec 4200 15.6 1.777 1.783 4.357 4.371 make_full_single_inverse 13 9.8 0.002 0.002 4.074 4.075 hybrid_alltoall_any 4338 16.5 2.718 2.723 3.931 3.932 make_images_data 4200 15.6 0.054 0.055 3.899 3.904 transfer_rs2pw_140 234 11.9 2.833 2.841 3.819 3.858 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.523 3.665 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.870 2.917 ot_diis_step 106 11.8 0.006 0.006 2.791 2.791 build_core_ppl 11 7.9 2.630 2.672 2.630 2.672 transfer_pw2rs_140 234 14.5 1.677 1.677 2.631 2.645 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.578 2.578 dbcsr_sym_matrix_vector_mult 1206 12.5 0.034 0.035 2.546 2.547 dbcsr_complete_redistribute 312 11.8 0.999 1.013 2.294 2.451 gev_build_subspace 22 11.5 0.010 0.010 2.379 2.380 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.348 2.349 apply_single 119 13.8 0.001 0.001 2.347 2.348 dbcsr_mm_accdrv_process 9484 16.3 0.772 0.919 2.307 2.314 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.199 2.213 2.205 2.219 calculate_dm_sparse 117 9.7 0.001 0.001 2.136 2.140 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.126 2.127 pw_zero 702 12.6 2.050 2.057 2.050 2.057 qs_init_subsys 1 2.0 0.001 0.001 2.045 2.045 qs_env_setup 1 3.0 0.000 0.000 2.036 2.037 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.035 2.037 pw_env_rebuild 1 5.0 0.000 0.000 2.035 2.037 pw_grid_setup 4 6.0 0.000 0.000 1.971 1.972 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.972 1.972 pw_grid_setup_internal 4 7.0 0.022 0.024 1.939 1.941 qs_create_task_list 11 7.9 0.000 0.000 1.833 1.907 generate_qs_task_list 11 8.9 0.920 0.927 1.833 1.907 multiply_cannon_sync_h2d 4200 15.6 1.765 1.793 1.765 1.793 qs_ot_get_p 119 10.6 0.001 0.001 1.785 1.787 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.693 1.713 mp_sum_d 3885 11.5 1.169 1.604 1.169 1.604 pw_grid_sort 4 8.0 1.148 1.160 1.561 1.573 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.484 1.485 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.334 1.475 dbcsr_special_finalize 6300 15.6 0.035 0.036 1.466 1.471 dbcsr_merge_single_wm 4200 16.6 0.131 0.132 1.351 1.356 integrate_v_core_rspace 11 7.9 0.155 0.156 1.348 1.350 multiply_cannon_metrocomm1 4200 15.6 0.013 0.013 1.279 1.300 mp_sum_l 6329 13.5 0.872 1.297 0.872 1.297 dbcsr_dot 1134 12.2 1.182 1.187 1.253 1.258 cp_fm_cholesky_invert 13 10.8 1.257 1.257 1.257 1.257 calculate_first_density_matrix 1 7.0 0.000 0.000 1.218 1.219 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.205 1.218 jit_kernel_multiply 12 15.1 0.997 1.152 0.997 1.152 pw_scale 585 11.9 1.072 1.076 1.072 1.076 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1043.658, 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=350.5849999999999, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_lda_eval", label="libxc_lda_eval", y=285.33, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=123.755, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=122.083, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.378, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=73.527, 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 0.019 0.021 107.610 107.610 qs_energies 1 2.0 0.000 0.000 107.284 107.286 mp2_main 1 3.0 0.000 0.000 100.613 100.615 mp2_gpw_main 1 4.0 0.000 0.000 98.935 98.937 rpa_ri_compute_en 1 5.0 0.000 0.000 90.229 90.231 rpa_num_int 1 6.0 0.001 0.001 90.220 90.222 dbt_total 2336 9.6 0.020 0.020 72.876 72.877 compute_mat_P_omega 1 7.0 0.001 0.002 70.823 70.827 compute_mat_P_omega_contract 10 8.0 5.338 5.423 70.513 70.513 dbt_contract 787 11.0 0.049 0.049 47.728 47.731 dbt_tas_total 1149 12.2 0.139 0.141 36.584 36.584 dbt_tas_multiply 807 12.1 0.003 0.003 35.879 35.880 dbt_tas_dbm 807 14.1 0.006 0.006 28.107 28.108 dbm_multiply 807 16.1 26.636 26.749 26.636 26.749 dbt_copy 1107 10.7 0.069 0.070 25.869 26.023 compute_mat_P_omega_calc_M_occ 250 9.0 5.372 5.450 24.763 24.763 dbt_tas_mm_1N 524 15.1 0.003 0.003 18.141 18.350 dbt_reshape 594 11.8 7.107 7.210 17.203 17.256 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.638 15.638 compute_QP_energies 1 7.0 0.000 0.000 13.628 13.629 compute_self_energy_cubic_gw 1 8.0 0.131 0.133 13.628 13.628 dbt_tas_reserve_blocks_index 3266 14.3 0.693 0.699 10.870 11.035 dbm_reserve_blocks 3634 15.3 10.470 10.628 10.470 10.628 dbt_reserve_blocks_index 2347 13.0 0.336 0.340 9.033 9.281 dbt_crop 1042 12.0 6.870 6.949 9.201 9.277 dbt_reserve_blocks_index_array 2289 12.1 0.011 0.011 8.833 9.059 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.910 8.910 mp2_ri_gpw_compute_in 1 5.0 0.001 0.002 8.695 8.695 mp_waitall_2 2656 15.9 8.132 8.135 8.132 8.135 dbt_tas_mm_2 251 15.0 0.003 0.003 7.591 7.591 dbt_communicate_buffer 594 12.8 0.012 0.012 7.412 7.413 contract_cubic_gw 21 9.0 0.000 0.000 6.499 6.499 scf_env_do_scf 1 3.0 0.000 0.000 6.102 6.102 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.102 6.102 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.654 5.662 compute_mat_P_omega_copy_M_occ 250 9.0 0.001 0.002 5.505 5.526 dbt_tas_copy 511 11.5 2.570 2.580 4.562 4.648 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.510 4.554 multiply_cannon 30 9.1 0.005 0.007 4.318 4.359 multiply_cannon_loop 30 10.1 0.004 0.004 4.264 4.305 get_2c_integrals 1 6.0 0.000 0.000 3.881 3.881 multiply_cannon_multrec 60 11.1 0.243 0.249 3.712 3.723 dbcsr_mm_accdrv_process 328 12.3 1.459 1.523 3.188 3.196 qs_scf_new_mos 17 5.0 0.000 0.000 3.110 3.145 compute_2c_integrals 1 7.0 0.000 0.000 3.093 3.093 mp_sync 8688 11.6 2.853 3.004 2.853 3.004 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.237 0.238 2.643 2.774 trace_sigma_gw 21 9.0 0.362 0.367 2.688 2.688 dbt_split_copyback 70 10.6 1.089 1.101 2.640 2.647 fill_fm_L_from_L_loc_non_block 1 8.0 0.000 0.000 2.454 2.507 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.492 2.499 qs_ks_build_kohn_sham_matrix 18 6.9 0.002 0.002 2.462 2.462 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.432 2.432 rebuild_ks_matrix 17 6.0 0.000 0.000 2.424 2.425 convert_to_new_pgrid 2421 14.1 0.036 0.037 2.402 2.404 fill_fm_L_from_L_loc_non_block 1 9.0 2.351 2.403 2.351 2.403 dbm_copy 1614 15.1 2.366 2.368 2.366 2.368 build_3c_integrals 5 6.0 1.510 1.555 2.162 2.293 dbt_change_pgrid 4 12.0 0.003 0.004 2.156 2.165 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=107.61, 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=48.394999999999996, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=26.636, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.47, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=8.132, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=7.107, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.87, 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 0.036 0.042 210.714 210.723 qs_forces 1 2.0 0.000 0.000 210.194 210.194 rebuild_ks_matrix 7 6.6 0.000 0.000 206.037 206.037 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 206.037 206.037 hfx_ks_matrix 7 8.6 0.000 0.000 201.858 201.858 dbt_total 849 11.0 0.009 0.009 150.149 150.150 hfx_ri_update_ks 7 9.6 0.000 0.000 115.975 115.975 hfx_ri_update_ks_Pmat 7 10.6 23.042 23.151 115.969 115.970 qs_energies 1 3.0 0.000 0.000 111.572 111.572 scf_env_do_scf 1 4.0 0.000 0.000 109.569 109.570 qs_ks_update_qs_env 8 6.0 0.000 0.000 107.462 107.462 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 98.583 98.584 dbt_contract 207 12.4 0.054 0.054 86.700 86.701 hfx_ri_update_forces 1 7.0 1.083 1.085 85.881 85.881 dbt_tas_total 369 13.4 0.081 0.081 70.499 70.499 dbt_tas_multiply 216 13.5 0.001 0.001 67.515 67.515 dbt_copy 423 11.8 0.047 0.049 58.295 58.578 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 56.554 56.554 init_scf_loop 2 5.0 0.000 0.000 53.014 53.014 dbt_tas_dbm 216 15.5 0.002 0.002 52.839 52.839 hfx_ri_forces_Pmat_3c 1 8.0 3.945 3.951 50.707 50.737 dbm_multiply 216 17.5 49.306 49.412 49.306 49.412 dbt_reshape 175 13.2 20.030 20.327 45.011 45.106 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 32.809 32.809 precalc_derivatives 1 8.0 1.814 1.818 28.574 28.575 mp_waitall_2 1022 16.5 23.258 23.287 23.258 23.287 dbt_tas_mm_2 91 16.5 0.001 0.001 22.197 22.197 dbt_communicate_buffer 175 14.2 0.005 0.005 19.140 19.150 dbt_tas_reserve_blocks_index 1323 15.4 1.850 1.861 18.560 18.933 dbt_crop 372 13.7 14.464 14.504 18.695 18.804 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 18.360 18.360 dbm_reserve_blocks 1491 16.3 17.366 17.732 17.366 17.732 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 16.777 16.777 dbt_tas_mm_3T 77 17.1 0.001 0.001 16.256 16.576 build_3c_derivatives 3 9.0 2.574 2.723 16.052 16.053 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 15.463 15.463 dbt_reserve_blocks_index 889 14.5 0.681 0.683 15.344 15.420 dbt_reserve_blocks_index_array 859 13.5 0.007 0.007 15.052 15.126 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.609 11.750 dbt_tas_copy 248 12.5 4.391 4.405 8.038 8.349 mp_sync 2901 12.8 7.920 7.955 7.920 7.955 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.549 5.549 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 2.028 2.058 5.478 5.508 dbt_tas_replicate 168 15.1 2.434 2.492 5.336 5.347 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.004 4.805 4.813 hfx_ri_pre_scf_Pmat_RIx3C 9 13.0 0.000 0.000 4.333 4.351 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=210.714, 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=77.71199999999999, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=49.306, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=23.258, 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=23.042, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=20.03, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=17.366, 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 0.010 0.012 103.260 103.260 qs_energies 1 2.0 0.000 0.000 103.060 103.061 mp2_main 1 3.0 0.000 0.000 95.959 95.959 mp2_gpw_main 1 4.0 0.001 0.001 95.558 95.558 mp2_ri_gpw_compute_in 1 5.0 0.567 0.568 51.377 51.388 mp2_ri_gpw_compute_en 1 5.0 0.097 0.098 44.118 44.127 mp2_ri_gpw_compute_in_loop 1 6.0 0.014 0.014 42.929 42.940 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.890 12.904 41.453 41.456 dbcsr_multiply_generic 2666 8.0 0.159 0.160 22.497 22.571 ao_to_mo_and_store_B_mult_1 1328 7.0 0.013 0.013 21.522 21.596 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.723 0.726 16.530 16.550 mp2_eri_3c_integrate_gpw 1328 7.0 0.018 0.018 15.940 16.000 local_gemm 1040 8.0 15.806 15.823 15.806 15.823 make_m2s 5332 9.0 0.053 0.053 12.258 12.370 make_images 5332 10.0 2.272 2.310 12.075 12.186 multiply_cannon 2666 9.0 0.410 0.415 9.576 9.760 multiply_cannon_loop 2666 10.0 0.196 0.197 8.429 8.615 hybrid_alltoall_any 6683 11.6 7.987 8.104 8.257 8.375 make_images_data 5332 11.0 0.068 0.069 8.164 8.284 fft_wrap_pw1pw2 26668 10.4 0.143 0.145 7.857 7.948 integrate_v_rspace 1338 8.0 1.068 1.074 7.927 7.930 get_2c_integrals 1 6.0 0.004 0.004 7.874 7.879 compute_2c_integrals 1 7.0 0.007 0.008 7.305 7.306 compute_2c_integrals_loop_lm 1 8.0 0.014 0.022 7.117 7.117 mp2_eri_2c_integrate_gpw 1 9.0 2.061 2.065 7.103 7.112 collocate_function 1328 8.0 5.111 5.152 6.971 7.031 scf_env_do_scf 1 3.0 0.000 0.000 6.181 6.182 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.181 6.182 mp2_ri_gpw_compute_en_comm 221 7.0 1.022 1.027 5.741 5.758 grid_integrate_task_list 1338 9.0 5.477 5.490 5.477 5.490 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.422 3.430 5.233 5.240 mp2_ri_gpw_compute_en_ener 1040 7.0 5.150 5.169 5.150 5.169 qs_scf_new_mos 10 5.0 0.000 0.000 4.495 4.498 fft_wrap_pw1pw2_20 10647 11.4 0.023 0.023 4.359 4.474 multiply_cannon_multrec 2676 11.0 2.097 2.122 4.302 4.366 pw_gpu_r3dc1d_3d 13282 12.2 3.807 3.947 3.807 3.947 mp_sendrecv_dm3 442 8.0 3.720 3.734 3.720 3.734 eigensolver 11 5.8 0.002 0.002 3.131 3.132 potential_pw2rs 2666 10.0 0.101 0.102 2.880 2.935 pw_gpu_c1dr3d_3d 13280 12.7 2.781 2.844 2.781 2.844 fft_wrap_pw1pw2_10 15957 11.5 0.022 0.022 2.533 2.575 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.468 2.468 cp_fm_diag_elpa_base 11 7.8 2.381 2.400 2.466 2.467 collocate_single_gaussian 1328 10.0 0.094 0.095 2.416 2.462 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.298 2.347 replicate_iaK_2intgroup 1 6.0 2.134 2.135 2.275 2.276 copy_dbcsr_to_fm 1351 8.0 0.034 0.034 2.243 2.247 fill_local_i_aL 884 7.5 2.142 2.144 2.142 2.144 multiply_cannon_sync_h2d 2676 11.0 1.919 2.070 1.919 2.070 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=103.26, 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=55.95, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=15.806, 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=12.89, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=7.987, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.477, 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=5.15, 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 0.076 0.077 203.852 203.852 qs_energies 1 2.0 0.000 0.000 202.759 202.759 scf_env_do_scf 1 3.0 0.000 0.000 189.396 189.396 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 189.396 189.396 qs_ks_update_qs_env 15 5.0 0.000 0.000 103.768 103.794 rebuild_ks_matrix 15 6.0 0.000 0.000 103.559 103.586 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 103.559 103.585 qs_vxc_create 15 8.0 0.001 0.001 60.502 60.568 qs_scf_new_mos 15 5.0 0.000 0.000 54.128 54.167 fft_wrap_pw1pw2 1086 10.0 0.028 0.029 52.486 52.492 calculate_dispersion_nonloc 15 9.0 11.044 11.056 52.034 52.100 eigensolver 15 6.0 0.002 0.002 44.325 44.354 sum_up_and_integrate 15 8.0 0.000 0.000 41.524 41.615 integrate_v_rspace 15 9.0 0.047 0.049 41.500 41.591 grid_integrate_task_list 15 10.0 34.355 34.380 34.355 34.380 qs_rho_update_rho_low 16 5.0 0.000 0.000 28.864 28.865 calculate_rho_elec 16 6.0 0.184 0.184 28.864 28.865 pw_gpu_c1dr3d_3d_ps 585 12.1 5.449 5.584 27.686 27.724 fft_wrap_pw1pw2_150 765 11.0 0.005 0.005 27.283 27.299 cp_fm_diag_elpa 15 7.0 0.000 0.000 27.017 27.022 cp_fm_diag_elpa_base 15 8.0 25.146 25.742 27.011 27.011 pw_gpu_r3dc1d_3d_ps 501 11.9 4.599 4.656 24.766 24.809 grid_collocate_task_list 16 7.0 17.438 17.453 17.438 17.453 cp_fm_cholesky_restore 45 7.0 15.363 16.104 15.363 16.104 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 12.841 12.857 density_rs2pw 16 7.0 0.001 0.001 11.230 11.247 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.040 10.040 vdW_energy 15 10.0 9.711 9.779 9.711 9.779 mp_alltoall_z22v 1086 14.0 9.331 9.620 9.331 9.620 pw_gpu_ffc 585 13.1 9.098 9.162 9.098 9.162 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.738 8.807 pw_gpu_cff 501 12.9 8.461 8.482 8.461 8.482 xc_vxc_pw_create 15 9.0 0.185 0.186 8.467 8.467 potential_pw2rs 15 10.0 0.007 0.007 7.097 7.162 pw_gpu_sf 585 13.1 6.969 6.977 6.969 6.977 copy_dbcsr_to_fm 16 5.9 0.001 0.001 6.734 6.815 pw_gpu_fg 501 12.9 6.661 6.672 6.661 6.672 x_to_yz 585 13.1 0.958 0.962 6.137 6.290 dbcsr_complete_redistribute 46 8.3 1.704 1.721 5.750 5.762 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.554 5.557 yz_to_x 501 12.9 0.839 0.839 4.990 5.122 cp_fm_uplo_to_full 30 8.0 3.809 5.113 3.809 5.113 xc_pw_derive 90 11.0 0.001 0.001 4.975 4.996 xc_rho_set_and_dset_create 15 10.0 0.132 0.133 4.918 4.942 build_core_ppnl 1 5.0 4.916 4.927 4.916 4.927 gspace_mixing 14 5.0 0.133 0.135 4.237 4.237 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=203.852, 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=100.506, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.355, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=25.146, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.438, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=15.363, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=11.044, 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 1.998 2.016 165.966 165.966 qs_energies 1 2.0 0.000 0.000 163.870 163.871 ls_scf 1 3.0 0.000 0.000 156.825 156.826 ls_scf_main 1 4.0 0.001 0.001 145.084 145.086 density_matrix_trs4 5 5.0 0.003 0.004 115.833 115.888 dbcsr_multiply_generic 95 6.2 0.170 0.171 100.531 100.563 multiply_cannon 95 7.2 2.274 2.619 70.136 70.277 multiply_cannon_loop 95 8.2 0.180 0.181 58.697 58.765 multiply_cannon_multrec 190 9.2 44.681 44.980 50.180 50.461 ls_scf_dm_to_ks 5 5.0 0.000 0.000 27.336 27.385 make_m2s 190 7.2 0.015 0.015 25.775 25.883 make_images 190 8.2 5.585 5.924 25.210 25.319 matrix_ls_to_qs 5 6.0 0.000 0.000 18.232 18.388 dbcsr_complete_redistribute 11 7.5 11.148 11.364 15.628 15.788 matrix_decluster 5 7.0 0.000 0.000 14.276 14.440 arnoldi_extremal 6 6.2 0.000 0.000 11.546 11.548 arnoldi_normal_ev 6 7.2 0.005 0.005 11.546 11.548 build_subspace 12 8.2 0.033 0.033 11.315 11.315 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.105 11.312 make_images_data 190 9.2 0.006 0.007 10.980 11.296 hybrid_alltoall_any 201 10.0 7.013 7.090 10.616 10.920 rebuild_ks_matrix 6 7.2 0.000 0.000 10.620 10.622 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.620 10.622 build_dftb_coulomb 6 9.2 0.823 0.830 10.299 10.302 dbcsr_matrix_vector_mult 310 9.0 0.078 0.079 10.226 10.227 ls_scf_init_scf 1 4.0 0.000 0.000 9.969 9.970 dbcsr_matrix_vector_mult_local 310 10.0 9.726 9.726 9.730 9.730 tb_ewald_overlap 6 10.2 9.127 9.197 9.127 9.197 calculate_norms 380 9.2 7.821 8.117 7.821 8.117 ls_scf_init_matrix_S 1 5.0 0.000 0.000 7.928 7.929 dbcsr_finalize 277 7.6 0.090 0.092 7.616 7.635 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 7.204 7.205 dbcsr_merge_all 247 8.6 1.422 1.445 7.000 7.031 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 6.986 6.987 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.434 6.440 build_neighbor_lists_sab_tbe 1 5.0 6.246 6.260 6.246 6.260 setup_rec_index_2d 190 8.2 5.161 5.196 5.161 5.196 dbcsr_copy 443 8.0 0.907 0.957 4.874 4.917 dbcsr_special_finalize 285 9.2 0.005 0.005 4.838 4.845 dbcsr_sort_indices 643 10.1 4.635 4.639 4.635 4.639 dbcsr_dot 66 6.3 3.892 3.893 4.310 4.579 mp_waitall_1 2666 10.6 4.033 4.507 4.033 4.507 dbcsr_add_d 130 6.0 0.001 0.001 4.436 4.472 dbcsr_add_anytype 130 7.0 1.912 1.913 4.436 4.471 dbcsr_mm_accdrv_process 8119 10.0 0.439 0.501 4.415 4.419 dbcsr_data_new 3509 9.3 3.861 4.256 3.861 4.256 dbcsr_copy_into_existing 5 8.0 3.955 3.963 3.956 3.964 dbcsr_mm_accdrv_process_sort 8119 11.0 3.921 3.924 3.921 3.924 tree_to_linear_d 11 10.5 3.569 3.572 3.569 3.572 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.022 3.361 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.022 3.360 dbcsr_mm_sched_init 95 10.2 0.000 0.000 2.991 3.329 dbcsr_mm_accdrv_init 95 11.2 0.347 0.393 2.990 3.329 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=165.966, 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=83.46300000000001, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=44.681, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=11.148, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=9.726, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.127, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.821, 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 0.006 49.678 49.678 lib_test 1 2.0 0.000 0.000 49.662 49.671 dbcsr_run_tests 3 3.0 0.000 0.000 49.661 49.671 test_multiplies_multiproc 3 4.0 0.001 0.001 38.386 38.427 dbcsr_multiply_generic 9 5.0 0.002 0.002 29.638 29.643 multiply_cannon 9 6.0 0.020 0.021 19.428 19.985 multiply_cannon_loop 9 7.0 0.003 0.003 17.979 18.424 multiply_cannon_multrec 18 8.0 9.545 9.973 16.709 17.142 dbcsr_make_random_matrix 9 4.0 7.709 7.812 11.132 11.177 dbcsr_finalize 27 5.7 0.001 0.001 7.636 7.766 dbcsr_merge_all 18 6.5 3.719 3.738 7.517 7.648 dbcsr_mm_accdrv_process 8199 9.0 1.405 1.408 6.978 6.981 dbcsr_redistribute 9 5.0 3.596 3.643 6.065 6.088 make_m2s 18 6.0 0.001 0.001 5.175 5.186 make_images 18 7.0 0.356 0.360 5.140 5.153 dbcsr_mm_accdrv_process_sort 8199 10.0 4.762 4.767 4.762 4.767 make_images_data 18 8.0 0.001 0.001 3.055 3.061 hybrid_alltoall_any 18 9.0 2.510 2.510 3.007 3.014 mp_alltoall_d11v 27 6.0 2.167 2.172 2.167 2.172 dbcsr_data_copy_aa2 18 7.5 1.796 1.956 1.796 1.956 tree_to_linear_d 9 7.0 1.863 1.871 1.863 1.871 dbcsr_data_release 507 7.7 1.445 1.463 1.445 1.463 mp_sum_l 61 4.9 0.582 1.131 0.582 1.131 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.581 1.130 dbcsr_data_new 354 7.4 1.070 1.108 1.070 1.108 dbcsr_checksum 6 5.0 1.047 1.055 1.061 1.061 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=49.678, 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=20.346999999999998, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.545, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.709, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.762, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.719, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.596, 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 0.045 0.045 210.764 210.764 qs_mol_dyn_low 1 2.0 0.004 0.004 209.208 209.243 qs_forces 6 3.8 0.001 0.001 129.474 129.474 qs_energies 6 4.8 0.001 0.001 122.099 122.100 scf_env_do_scf 6 5.8 0.000 0.000 115.237 115.237 scf_env_do_scf_inner_loop 113 6.2 0.006 0.008 108.049 108.050 velocity_verlet 5 3.0 0.003 0.003 101.498 101.550 rebuild_ks_matrix 119 8.1 0.000 0.001 89.076 89.077 qs_ks_build_kohn_sham_matrix 119 9.1 0.019 0.019 89.076 89.077 qs_ks_update_qs_env 119 7.3 0.001 0.001 84.015 84.015 fft_wrap_pw1pw2 2059 12.4 0.043 0.044 70.347 70.360 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 67.428 67.455 qs_vxc_create 119 10.1 0.004 0.004 56.279 56.281 xc_vxc_pw_create 119 11.1 1.556 1.563 56.276 56.278 qmmm_el_coupling 6 3.8 0.000 0.000 42.523 42.530 qmmm_elec_with_gaussian 6 4.8 0.022 0.022 42.517 42.524 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 41.137 41.275 xc_pw_derive 714 13.1 0.009 0.010 39.273 39.309 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.428 10.463 37.743 37.791 qmmm_elec_gaussian_low_G 6 6.8 36.111 36.251 36.111 36.251 qmmm_forces 6 3.8 0.001 0.001 34.142 34.142 qmmm_forces_with_gaussian 6 4.8 0.023 0.023 33.464 33.610 pw_gpu_r3dc1d_3d_ps 964 14.0 9.385 9.426 32.549 32.609 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 32.037 32.163 xc_rho_set_and_dset_create 119 12.1 2.489 2.500 28.096 28.148 qmmm_forces_gaussian_low_G 6 6.8 26.766 26.896 26.766 26.896 xc_pw_divergence 119 12.1 0.005 0.006 26.244 26.294 qs_rho_update_rho_low 119 7.3 0.001 0.001 23.652 23.890 calculate_rho_elec 119 8.3 1.134 1.135 23.651 23.890 mp_alltoall_z22v 2059 16.4 18.309 18.442 18.309 18.442 density_rs2pw 119 9.3 0.008 0.008 17.336 17.623 sum_up_and_integrate 119 10.1 0.002 0.002 16.421 16.444 integrate_v_rspace 119 11.1 0.023 0.023 16.246 16.268 x_to_yz 1095 15.8 2.199 2.206 12.150 12.206 dbcsr_multiply_generic 2598 12.3 0.103 0.105 11.362 11.534 potential_pw2rs 119 12.1 0.035 0.035 10.480 10.481 yz_to_x 964 15.0 1.709 1.716 10.067 10.130 multiply_cannon 2598 13.3 0.229 0.232 9.675 9.969 multiply_cannon_loop 2598 14.3 0.270 0.275 9.164 9.455 qs_ks_ddapc 119 10.1 0.002 0.002 9.336 9.338 pw_gpu_sf 1095 15.8 8.593 8.612 8.593 8.612 pw_gpu_fg 964 15.0 8.155 8.184 8.155 8.184 init_scf_loop 6 6.8 0.000 0.000 7.184 7.184 qs_scf_new_mos 113 7.2 0.001 0.001 7.103 7.105 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.102 7.104 ot_scf_mini 113 9.2 0.002 0.002 6.807 6.809 multiply_cannon_multrec 5196 15.3 3.202 3.206 6.743 6.786 pw_gpu_ffc 1095 15.8 6.555 6.604 6.555 6.604 grid_integrate_task_list 119 12.1 5.743 5.767 5.743 5.767 xc_functional_eval 238 13.1 0.003 0.003 5.363 5.386 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.272 5.277 qmmm_forces_with_gaussian_LG 6 7.8 5.272 5.277 5.272 5.277 grid_collocate_task_list 119 9.3 5.145 5.179 5.145 5.179 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.093 5.093 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 5.026 5.027 qmmm_elec_with_gaussian_LG 6 7.8 5.025 5.027 5.025 5.027 pw_gpu_cff 964 15.0 4.876 4.884 4.876 4.884 ot_mini 113 10.2 0.001 0.001 4.743 4.744 init_scf_run 6 5.8 0.000 0.000 4.650 4.650 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.650 4.650 pw_poisson_solve 125 9.9 0.003 0.003 4.640 4.649 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=210.764, 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=109.76500000000001, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=36.111, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=26.766, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.309, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.428, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.385, yerr=0.0 Summary: Performance test took 42 minutes. Status: OK ---> Removed intermediate container d2d4717e2d90 ---> 754b9c6bbee7 Step 45/46 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 51c4b0fe71dc ---> Removed intermediate container 51c4b0fe71dc ---> 1660834c2be2 Step 46/46 : ENTRYPOINT [] ---> Running in 4a42a5cd697a ---> Removed intermediate container 4a42a5cd697a ---> cf378ae3aabe [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built cf378ae3aabe 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: 2026-07-25 08:12:40+00:00