StartDate: 2026-09-15 06:07:00+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 0a7030e86edfe900bb13c57e7a2412170963b6c1 CommitTime: 2026-09-14 22:52:10 +0800 CommitAuthor: Zilong HE CommitSubject: Fix some regtests, revamp installation docs and scripts (#6011) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=0a7030e86edfe900bb13c57e7a2412170963b6c1 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 428.3MB 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 2cd52cbb1ebe: Waiting 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 6e8af4fd0a07: Download complete 02cb0e091e33: 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: 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/ ---> a48a90c83cde Step 11/47 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> bc006dcf662b 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 ---> Running in c3bb6e0f6394 No MPI installation detected. (Ignore this message if a fresh MPI installation is requested.) Toolchain script received the following options: --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --with-libgint=install --with-sirius=install --gpu-ver=V100 --dry-run Parsing options and resolving conflicts... WARNING: (./install_cp2k_toolchain.sh, line 1100) Installing dependencies and CP2K requires CMake but CMake is not enabled, so a new copy of CMake will be installed first.  Toolchain configuration summary ------------------------------- System specifications: -j = 12 --target-cpu = native --gpu-ver = V100 --mpi-mode = mpich --math-mode = openblas Enabled features: --enable-tsan = no --enable-cuda = yes --enable-gauxc-cutlass = no --enable-hip = no --enable-opencl = no --enable-cray = no Packages to be installed: - cmake - mpich - openblas - fftw - eigen - libint - libxc - libxsmm - libxs - cosma - scalapack - elpa - dbcsr - spfft - spla - gsl - spglib - hdf5 - libvdwxc - sirius - libvori - tblite - pugixml - fmt - libgint Packages to be detected from system: - gcc Packages not used: - intel - amd - ninja - openmpi - intelmpi - mkl - acml - gauxc - libxstream - cusolvermp - plumed - libtorch - deepmd - ace - dftd4 - libsmeagol - trexio - libfci - greenx - gmp - mcl With --dry-run option, this script concludes with above report. The setup, toolchain env and conf files are written to /opt/cp2k-toolchain/install. ---> Removed intermediate container c3bb6e0f6394 ---> 010e016c097e Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> 67bd64545afd Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Running in 5ed17883a546 ==================== Finding GCC from system paths ==================== path to gcc is /usr/bin/gcc path to g++ is /usr/bin/g++ path to gfortran is /usr/bin/gfortran GCC compiler version 13.3.0 found Step gcc took 0.00 seconds. Step intel took 0.00 seconds. Step amd took 0.00 seconds. ==================== Getting proc arch info using OpenBLAS tools ==================== wget --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.34.tar.gz -O OpenBLAS-0.3.34.tar.gz OpenBLAS-0.3.34.tar.gz: OK Checksum of OpenBLAS-0.3.34.tar.gz Ok OpenBLAS detected LIBCORE = skylakex OpenBLAS detected ARCH = x86_64 ==================== Installing CMake ==================== wget --quiet https://www.cp2k.org/static/downloads/cmake-4.3.0-linux-x86_64.tar.gz -O cmake-4.3.0-linux-x86_64.tar.gz cmake-4.3.0-linux-x86_64.tar.gz: OK Checksum of cmake-4.3.0-linux-x86_64.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/cmake-4.3.0 Step cmake took 6.00 seconds. Step ninja took 0.00 seconds. ---> Removed intermediate container 5ed17883a546 ---> 53ed2e98f725 Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> d0e9f33bf9a3 Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Running in 81647adb4f22 ==================== Installing MPICH ==================== wget --quiet https://www.cp2k.org/static/downloads/mpich-5.0.1.tar.gz -O mpich-5.0.1.tar.gz mpich-5.0.1.tar.gz: OK Checksum of mpich-5.0.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/mpich-5.0.1 for MPICH device ch4 Found directory /opt/cp2k-toolchain/install/mpich-5.0.1/bin Found directory /opt/cp2k-toolchain/install/mpich-5.0.1/lib Found directory /opt/cp2k-toolchain/install/mpich-5.0.1/include mpiexec is installed as /opt/cp2k-toolchain/install/mpich-5.0.1/bin/mpiexec mpicc is installed as /opt/cp2k-toolchain/install/mpich-5.0.1/bin/mpicc mpicxx is installed as /opt/cp2k-toolchain/install/mpich-5.0.1/bin/mpicxx mpifort is installed as /opt/cp2k-toolchain/install/mpich-5.0.1/bin/mpifort Step mpich took 643.00 seconds. ---> Removed intermediate container 81647adb4f22 ---> 2eb5fe7daf7c Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> 184c9f9d02a3 Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Running in 02cdedf38487 ==================== Installing OpenBLAS ==================== wget --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.34.tar.gz -O OpenBLAS-0.3.34.tar.gz OpenBLAS-0.3.34.tar.gz: OK Checksum of OpenBLAS-0.3.34.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/openblas-0.3.34 Installing OpenBLAS library for target SKYLAKEX Step openblas took 329.00 seconds. Step gmp took 0.00 seconds. ---> Removed intermediate container 02cdedf38487 ---> 5057b91b1a92 Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> b25b46f8f42d Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Running in 17f86c10503f ==================== Installing FFTW ==================== wget --quiet https://www.cp2k.org/static/downloads/fftw-3.3.11.tar.gz -O fftw-3.3.11.tar.gz fftw-3.3.11.tar.gz: OK Checksum of fftw-3.3.11.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/fftw-3.3.11 Step fftw took 182.00 seconds. ==================== Installing Eigen ==================== wget --quiet https://www.cp2k.org/static/downloads/eigen-5.0.1.tar.gz -O eigen-5.0.1.tar.gz eigen-5.0.1.tar.gz: OK Checksum of eigen-5.0.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/eigen-5.0.1 Step eigen took 4.00 seconds. ==================== Installing LIBINT ==================== wget --quiet https://www.cp2k.org/static/downloads/libint-v2.13.1-cp2k-lmax-5.tar.xz -O libint-v2.13.1-cp2k-lmax-5.tar.xz libint-v2.13.1-cp2k-lmax-5.tar.xz: OK Checksum of libint-v2.13.1-cp2k-lmax-5.tar.xz Ok Installing from scratch into /opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5 Step libint took 586.00 seconds. ==================== Installing LIBXC ==================== wget --quiet https://www.cp2k.org/static/downloads/libxc-7.1.2.tar.bz2 -O libxc-7.1.2.tar.bz2 libxc-7.1.2.tar.bz2: OK Checksum of libxc-7.1.2.tar.bz2 Ok Installing from scratch into /opt/cp2k-toolchain/install/libxc-7.1.2 Step libxc took 146.00 seconds. Step greenx took 0.00 seconds. ---> Removed intermediate container 17f86c10503f ---> e721a4b1cc3c Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> 3d500ad09de7 Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in c065f90f65d5 ==================== 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 135.00 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 c065f90f65d5 ---> 5ecc71e598cf Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> c38c842d1854 Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in 2a8b1fb95a34 ==================== 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 360.00 seconds. ---> Removed intermediate container 2a8b1fb95a34 ---> 96f22fd21bd8 Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> ab4e8acf7730 Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in 2ce94abe7ee3 ==================== 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 81.00 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 2ce94abe7ee3 ---> 8dca47131d5b Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> addbae20c013 Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in 23bc2a26493e ==================== 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 142.00 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 5.00 seconds. ==================== Installing libvori ==================== wget --quiet https://www.cp2k.org/static/downloads/libvori-220621.tar.gz -O libvori-220621.tar.gz libvori-220621.tar.gz: OK Checksum of libvori-220621.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvori-220621 Step libvori took 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 10.00 seconds. ---> Removed intermediate container 23bc2a26493e ---> cff5587663e1 Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> 9702818a0873 Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in 6033f3b8f6c8 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 49.00 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 27.00 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 476.00 seconds. Step trexio took 0.00 seconds. Step MCL took 0.00 seconds. ---> Removed intermediate container 6033f3b8f6c8 ---> 3081df9bcfce Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> d2b36e44cfad Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in fbb15d64473a ==================== 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 135.00 seconds. ---> Removed intermediate container fbb15d64473a ---> 17dedd427173 Step 33/47 : WORKDIR /opt/cp2k ---> Running in e4090b16b7c7 ---> Removed intermediate container e4090b16b7c7 ---> 231b4a0b03cc Step 34/47 : COPY ./src ./src ---> df5e2cef311c Step 35/47 : COPY ./data ./data ---> 90c39f68965c Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> f57ba52d814d Step 37/47 : COPY ./cmake ./cmake ---> a7ffe2a717d7 Step 38/47 : COPY ./CMakeLists.txt . ---> c803bba1b71c Step 39/47 : COPY ./CMakePresets.json . ---> 6e0ba2030777 Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 59c60eb3edd0 Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 54122001ffa1 ==================== 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 (14.4s) -- Generating done (0.7s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 54122001ffa1 ---> 3f08d4e6566a Step 42/47 : COPY ./benchmarks ./benchmarks ---> 5e56c722ee41 Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> 40e1b3e11791 Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 0774019ecf7c Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 81a1ec758945 ============== 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 86 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 0.032 0.033 104.542 104.543 qs_mol_dyn_low 1 2.0 0.004 0.005 104.095 104.098 qs_forces 11 3.9 0.002 0.002 104.042 104.043 qs_energies 11 4.9 0.001 0.001 92.447 92.448 scf_env_do_scf 11 5.9 0.001 0.001 76.626 76.626 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 65.167 65.167 velocity_verlet 10 3.0 0.002 0.002 64.446 64.465 rebuild_ks_matrix 119 8.3 0.001 0.001 27.983 27.987 qs_ks_build_kohn_sham_matrix 119 9.3 0.022 0.022 27.982 27.986 dbcsr_multiply_generic 2286 12.5 0.158 0.158 26.352 26.456 qs_ks_update_qs_env 119 7.6 0.001 0.001 25.983 25.987 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.518 22.535 calculate_rho_elec 119 8.7 0.917 0.921 22.517 22.534 qs_scf_new_mos 108 7.5 0.001 0.001 21.788 21.789 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.787 21.788 ot_scf_mini 108 9.5 0.003 0.003 19.771 19.774 fft_wrap_pw1pw2 1201 11.6 0.024 0.024 17.172 17.214 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.779 14.822 sum_up_and_integrate 119 10.3 0.005 0.005 14.711 14.814 integrate_v_rspace 119 11.3 0.362 0.364 14.611 14.715 multiply_cannon 2286 13.5 0.362 0.364 13.212 13.219 multiply_cannon_loop 2286 14.5 0.282 0.287 12.054 12.060 ot_mini 108 10.5 0.001 0.001 11.447 11.451 make_m2s 4572 13.5 0.047 0.047 11.374 11.382 init_scf_loop 11 6.9 0.001 0.001 11.374 11.374 density_rs2pw 119 9.7 0.008 0.008 11.195 11.335 make_images 4572 14.5 1.193 1.195 11.187 11.194 grid_collocate_task_list 119 9.7 10.365 10.462 10.365 10.462 pw_gpu_r3dc1d_3d_ps 606 13.1 2.391 2.405 8.807 8.811 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.289 8.432 pw_gpu_c1dr3d_3d_ps 595 14.2 2.275 2.295 8.334 8.373 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.082 8.082 prepare_preconditioner 11 7.9 0.000 0.000 7.936 7.944 make_preconditioner 11 8.9 0.000 0.000 7.936 7.944 grid_integrate_task_list 119 12.3 7.613 7.718 7.613 7.718 init_scf_run 11 5.9 0.000 0.000 7.045 7.045 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.044 7.044 qs_ot_get_derivative 108 11.5 0.002 0.002 6.978 6.983 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.656 6.931 hybrid_alltoall_any 4725 16.4 4.909 4.917 6.693 6.705 potential_pw2rs 119 12.3 0.037 0.038 6.636 6.636 make_images_data 4572 15.5 0.060 0.061 6.609 6.623 multiply_cannon_multrec 4572 15.5 2.050 2.055 6.430 6.477 mp_alltoall_z22v 1201 15.6 4.430 4.474 4.430 4.474 ot_diis_step 108 11.5 0.006 0.006 4.445 4.445 build_core_ppl_forces 11 5.9 4.163 4.280 4.163 4.280 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.167 4.236 wfi_extrapolate 11 7.9 0.001 0.001 4.157 4.157 dbcsr_mm_accdrv_process 9594 16.2 0.967 0.980 3.994 4.049 mp_waitall_1 64495 16.9 3.819 3.868 3.819 3.868 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.849 3.850 apply_single 119 13.6 0.001 0.001 3.848 3.850 dbcsr_complete_redistribute 329 12.2 1.332 1.363 3.546 3.817 qs_ot_get_p 119 10.4 0.002 0.002 3.647 3.648 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.532 3.533 calculate_dm_sparse 119 9.5 0.001 0.001 3.456 3.460 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.154 3.155 multiply_cannon_sync_h2d 4572 15.5 3.106 3.121 3.106 3.121 transfer_rs2pw 487 10.6 0.009 0.009 2.716 2.900 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.821 2.824 yz_to_x 606 14.1 0.476 0.481 2.736 2.755 pw_poisson_solve 119 10.3 0.003 0.003 2.749 2.750 qs_create_task_list 11 7.9 0.000 0.000 2.641 2.707 generate_qs_task_list 11 8.9 1.195 1.200 2.640 2.707 x_to_yz 595 15.2 0.514 0.517 2.684 2.701 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.672 2.678 cp_fm_cholesky_invert 11 10.9 2.496 2.496 2.496 2.496 transfer_rs2pw_140 130 11.5 1.590 1.622 2.257 2.456 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.438 2.441 jit_kernel_multiply 10 15.6 2.382 2.418 2.382 2.418 calculate_first_density_matrix 1 7.0 0.000 0.000 2.417 2.417 qs_ot_p2m_diag 50 11.0 0.089 0.090 2.366 2.367 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.276 2.277 pw_gpu_fg 606 14.1 2.245 2.247 2.245 2.247 build_core_ppl 11 7.9 2.155 2.215 2.155 2.215 copy_fm_to_dbcsr 176 11.2 0.002 0.002 1.871 2.154 dbcsr_special_finalize 6858 15.5 0.042 0.042 2.129 2.136 build_overlap_matrix_low 22 6.9 1.983 1.998 2.079 2.093 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=104.542, 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=73.062, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.365, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.613, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.909, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.43, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.163, 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 0.033 0.035 95.730 95.730 qs_mol_dyn_low 1 2.0 0.005 0.005 95.266 95.268 qs_forces 11 3.9 0.002 0.002 95.214 95.214 qs_energies 11 4.9 0.001 0.001 83.567 83.569 scf_env_do_scf 11 5.9 0.001 0.001 67.089 67.089 velocity_verlet 10 3.0 0.002 0.002 60.391 60.409 scf_env_do_scf_inner_loop 96 6.5 0.006 0.010 55.708 55.708 rebuild_ks_matrix 107 8.3 0.001 0.001 25.544 25.549 qs_ks_build_kohn_sham_matrix 107 9.3 0.020 0.020 25.543 25.548 dbcsr_multiply_generic 1966 12.4 0.138 0.139 23.817 23.822 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.385 23.391 qs_scf_new_mos 96 7.5 0.001 0.001 19.293 19.296 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.292 19.295 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.914 17.932 calculate_rho_elec 107 8.7 0.821 0.826 17.913 17.931 ot_scf_mini 96 9.5 0.003 0.003 17.495 17.496 fft_wrap_pw1pw2 1081 11.6 0.022 0.022 15.524 15.541 sum_up_and_integrate 107 10.3 0.004 0.004 13.627 13.644 integrate_v_rspace 107 11.3 0.327 0.328 13.536 13.554 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.354 13.379 multiply_cannon 1966 13.4 0.308 0.311 12.068 12.079 init_scf_loop 11 6.9 0.001 0.001 11.295 11.295 multiply_cannon_loop 1966 14.4 0.238 0.240 11.082 11.113 density_rs2pw 107 9.7 0.007 0.007 10.082 10.198 make_m2s 3932 13.4 0.041 0.042 10.195 10.196 ot_mini 96 10.5 0.001 0.001 10.163 10.166 make_images 3932 14.4 1.070 1.074 10.029 10.029 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.992 8.993 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.306 8.434 pw_gpu_r3dc1d_3d_ps 546 13.1 2.165 2.173 7.968 7.972 prepare_preconditioner 11 7.9 0.000 0.000 7.889 7.893 make_preconditioner 11 8.9 0.000 0.000 7.889 7.893 pw_gpu_c1dr3d_3d_ps 535 14.2 2.039 2.054 7.528 7.542 grid_integrate_task_list 107 12.3 7.220 7.237 7.220 7.237 grid_collocate_task_list 107 9.7 6.977 7.061 6.977 7.061 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.632 6.902 init_scf_run 11 5.9 0.000 0.000 6.797 6.798 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.797 6.797 qs_ot_get_derivative 96 11.5 0.002 0.002 6.221 6.224 multiply_cannon_multrec 3932 15.4 1.827 1.855 6.064 6.088 hybrid_alltoall_any 4079 16.3 4.428 4.429 6.062 6.067 potential_pw2rs 107 12.3 0.034 0.034 5.988 5.989 make_images_data 3932 15.4 0.052 0.053 5.934 5.935 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.409 4.530 build_core_ppl_forces 11 5.9 4.168 4.275 4.168 4.275 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.136 4.145 mp_alltoall_z22v 1081 15.6 3.963 4.005 3.963 4.005 dbcsr_complete_redistribute 317 12.2 1.331 1.340 3.662 3.935 ot_diis_step 96 11.5 0.005 0.006 3.921 3.921 wfi_extrapolate 11 7.9 0.001 0.002 3.910 3.910 dbcsr_mm_accdrv_process 8450 16.1 0.904 1.206 3.888 3.895 qs_create_task_list 11 7.9 0.000 0.000 3.544 3.655 generate_qs_task_list 11 8.9 1.528 1.533 3.544 3.654 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.461 3.461 apply_single 107 13.6 0.001 0.001 3.461 3.461 mp_waitall_1 55487 16.8 3.340 3.372 3.340 3.372 calculate_dm_sparse 107 9.5 0.001 0.001 3.236 3.237 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.199 3.199 qs_ot_get_p 107 10.4 0.001 0.001 3.182 3.185 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.850 2.863 multiply_cannon_sync_h2d 3932 15.4 2.836 2.852 2.836 2.852 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.825 2.826 jit_kernel_multiply 12 15.6 2.409 2.704 2.409 2.704 transfer_rs2pw 439 10.6 0.008 0.008 2.438 2.546 pw_poisson_solve 107 10.3 0.003 0.003 2.476 2.481 yz_to_x 546 14.1 0.429 0.433 2.445 2.469 calculate_first_density_matrix 1 7.0 0.000 0.000 2.446 2.447 cp_fm_cholesky_invert 11 10.9 2.426 2.426 2.426 2.426 x_to_yz 535 15.2 0.458 0.461 2.405 2.417 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.276 2.280 transfer_dbcsr_to_fm 11 10.9 0.002 0.002 2.252 2.261 transfer_rs2pw_140 118 11.5 1.439 1.463 2.025 2.142 build_core_ppl 11 7.9 2.115 2.130 2.115 2.130 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.850 2.125 build_overlap_matrix_low 22 6.9 1.988 2.000 2.084 2.097 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.089 2.090 qs_ot_p2m_diag 44 11.0 0.078 0.078 2.077 2.078 pw_gpu_fg 546 14.1 2.053 2.063 2.053 2.063 build_kinetic_matrix_low 22 6.9 1.888 1.897 1.989 1.997 dbcsr_special_finalize 5898 15.4 0.036 0.036 1.910 1.915 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=95.73, 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=68.974, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.22, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.977, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.428, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.168, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=3.963, 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 0.047 0.048 249.552 249.552 qs_mol_dyn_low 1 2.0 0.004 0.005 248.780 248.782 qs_forces 11 3.9 0.002 0.002 248.725 248.725 qs_energies 11 4.9 0.001 0.001 215.286 215.288 velocity_verlet 10 3.0 0.002 0.002 196.238 196.258 scf_env_do_scf 11 5.9 0.001 0.002 193.363 193.364 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 168.571 168.571 rebuild_ks_matrix 117 8.5 0.001 0.001 128.000 128.007 qs_ks_build_kohn_sham_matrix 117 9.5 0.022 0.022 127.999 128.007 qs_ks_update_qs_env 120 7.8 0.001 0.001 113.866 113.873 fft_wrap_pw1pw2 2000 12.9 0.049 0.049 71.649 71.699 qs_vxc_create 117 10.5 0.002 0.002 68.331 68.345 xc_vxc_pw_create 117 11.5 1.535 1.536 68.329 68.343 fft_wrap_pw1pw2_200 1298 14.3 0.009 0.009 67.947 68.016 qs_rho_update_rho_low 117 7.9 0.001 0.001 62.187 62.196 calculate_rho_elec 117 8.9 1.301 1.302 62.186 62.195 sum_up_and_integrate 117 10.5 0.005 0.005 44.931 44.996 integrate_v_rspace 117 11.5 0.222 0.223 44.736 44.799 grid_collocate_task_list 117 9.9 41.955 42.091 41.955 42.091 xc_rho_set_and_dset_create 117 12.5 0.944 0.949 39.974 40.030 xc_pw_derive 702 13.5 0.010 0.010 39.799 39.807 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.804 10.841 38.395 38.407 grid_integrate_task_list 117 12.5 33.268 33.330 33.268 33.330 pw_gpu_r3dc1d_3d_ps 947 14.5 9.761 9.810 33.193 33.232 xc_pw_divergence 117 12.5 0.005 0.006 26.405 26.445 init_scf_loop 14 6.8 0.001 0.001 24.725 24.725 mp_alltoall_z22v 2000 16.9 19.390 19.447 19.390 19.447 density_rs2pw 117 9.9 0.009 0.009 18.893 19.038 dbcsr_multiply_generic 2035 12.5 0.148 0.149 18.736 18.794 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 18.184 18.480 xc_functional_eval 117 13.5 0.002 0.002 18.301 18.335 pbe_lda_eval 117 14.5 18.299 18.333 18.299 18.333 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.950 14.952 qs_scf_new_mos 106 7.8 0.001 0.001 13.864 13.868 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.863 13.868 x_to_yz 1053 16.2 2.536 2.542 12.764 12.789 ot_scf_mini 106 9.8 0.003 0.003 12.432 12.438 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 12.177 12.177 potential_pw2rs 117 12.5 0.059 0.059 11.245 11.246 yz_to_x 947 15.5 1.822 1.822 10.984 11.010 build_core_ppl_forces 11 5.9 9.275 9.570 9.275 9.570 multiply_cannon 2035 13.5 0.314 0.317 9.407 9.414 init_scf_run 11 5.9 0.000 0.000 9.232 9.232 scf_env_initial_rho_setup 11 6.9 0.000 0.000 9.231 9.232 prepare_preconditioner 14 7.8 0.000 0.000 8.813 8.816 make_preconditioner 14 8.8 0.000 0.000 8.813 8.816 pw_gpu_sf 1053 16.2 8.577 8.578 8.577 8.578 multiply_cannon_loop 2035 14.5 0.244 0.244 8.342 8.355 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.888 7.970 pw_gpu_fg 947 15.5 7.766 7.783 7.766 7.783 make_m2s 4070 13.5 0.045 0.045 7.760 7.766 make_images 4070 14.5 1.050 1.064 7.572 7.578 ot_mini 106 10.8 0.001 0.001 7.505 7.509 wfi_extrapolate 11 7.9 0.002 0.002 7.125 7.125 pw_gpu_ffc 1053 16.2 6.230 6.255 6.230 6.255 build_overlap_matrix_low 22 6.9 5.746 5.758 5.828 5.840 build_kinetic_matrix_low 22 6.9 5.515 5.537 5.609 5.630 pw_poisson_solve 117 10.5 0.003 0.003 4.811 4.817 transfer_rs2pw 479 10.8 0.010 0.010 4.433 4.664 pw_gpu_cff 947 15.5 4.617 4.636 4.617 4.636 qs_ot_get_derivative 106 11.8 0.002 0.002 4.621 4.626 make_full_single_inverse 14 9.8 0.002 0.002 4.422 4.424 multiply_cannon_multrec 4070 15.5 1.767 1.778 4.362 4.367 pw_derive 1053 13.8 4.109 4.122 4.109 4.122 make_images_data 4070 15.5 0.055 0.056 4.064 4.079 hybrid_alltoall_any 4213 16.4 2.809 2.825 4.046 4.058 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.905 3.962 transfer_rs2pw_200 128 11.7 2.626 2.667 3.687 3.922 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.585 3.745 build_core_ppl 11 7.9 3.589 3.661 3.589 3.661 mp_waitall_1 57459 16.9 3.523 3.539 3.523 3.539 transfer_pw2rs 479 13.4 0.006 0.006 3.137 3.137 ot_diis_step 106 11.8 0.005 0.005 2.863 2.863 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.783 2.783 dbcsr_sym_matrix_vector_mult 1269 12.5 0.038 0.039 2.742 2.743 pw_copy 1755 13.0 2.710 2.715 2.710 2.715 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.681 2.694 gev_build_subspace 23 11.5 0.011 0.011 2.571 2.571 qs_create_task_list 11 7.9 0.000 0.000 2.534 2.562 generate_qs_task_list 11 8.9 1.415 1.424 2.533 2.561 transfer_pw2rs_200 128 14.1 1.611 1.615 2.509 2.510 dbcsr_complete_redistribute 323 11.8 0.940 0.955 2.269 2.458 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.440 2.442 apply_single 120 13.8 0.001 0.001 2.439 2.441 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.357 2.358 2.363 2.364 dbcsr_mm_accdrv_process 9388 16.2 0.471 0.621 2.329 2.346 calculate_dm_sparse 117 9.7 0.001 0.001 2.184 2.184 pw_poisson_set 118 11.5 0.005 0.005 2.145 2.150 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 2.037 2.042 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.034 2.037 pw_integral_ab_c1d_c1d_gs 117 11.5 1.879 1.881 1.907 1.908 multiply_cannon_sync_h2d 4070 15.5 1.846 1.858 1.846 1.858 qs_ot_get_p 120 10.5 0.001 0.001 1.777 1.782 pw_axpy 1170 12.0 1.594 1.595 1.594 1.595 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.401 1.564 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.493 1.534 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.520 1.521 dbcsr_special_finalize 6105 15.5 0.035 0.036 1.519 1.520 mp_sendrecv_dv 479 12.8 1.295 1.487 1.295 1.487 jit_kernel_multiply 13 15.1 1.318 1.487 1.318 1.487 cp_fm_cholesky_invert 14 10.8 1.421 1.421 1.421 1.421 calculate_rho_core 11 7.9 0.171 0.172 1.319 1.405 dbcsr_merge_single_wm 4070 16.5 0.135 0.136 1.403 1.404 multiply_cannon_metrocomm1 4070 15.5 0.012 0.012 1.296 1.313 dbcsr_dot 1125 12.2 1.224 1.226 1.308 1.308 calculate_first_density_matrix 1 7.0 0.000 0.000 1.258 1.258 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 0.973 1.005 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.998 1.000 dbcsr_sort_data 4070 17.5 0.981 0.982 0.981 0.982 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.806 0.966 dbcsr_finalize 4628 13.9 0.063 0.063 0.924 0.949 mp_sum_d 3821 11.6 0.582 0.910 0.582 0.910 dbcsr_copy 7812 13.3 0.203 0.203 0.848 0.851 build_core_ppnl_forces 11 5.9 0.828 0.842 0.828 0.842 qs_ot_p2m_diag 19 11.0 0.037 0.038 0.840 0.840 dbcsr_merge_all 4098 15.1 0.181 0.182 0.812 0.835 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.833 0.835 mp_alltoall_d11v 1899 13.8 0.814 0.825 0.814 0.825 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.815 0.816 calculate_ptrace_kp 234 9.5 0.001 0.001 0.814 0.815 grid_create_task_list 11 9.9 0.787 0.796 0.787 0.796 cp_fm_cholesky_decompose 28 10.5 0.725 0.757 0.725 0.757 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.714 0.714 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.706 0.710 qs_init_subsys 1 2.0 0.001 0.001 0.684 0.684 make_images_pack 4070 15.5 0.662 0.666 0.676 0.681 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.678 0.678 cp_fm_diag_elpa_base 19 14.0 0.667 0.669 0.677 0.677 qs_env_setup 1 3.0 0.000 0.000 0.676 0.677 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.676 0.677 pw_env_rebuild 1 5.0 0.000 0.000 0.676 0.677 cp_fm_uplo_to_full 47 13.4 0.499 0.663 0.499 0.663 calculate_ecore_overlap 22 5.9 0.002 0.002 0.333 0.655 pw_grid_setup 4 6.0 0.000 0.000 0.649 0.650 pw_grid_setup_internal 4 7.0 0.007 0.007 0.638 0.639 dbcsr_copy_into_existing 22 7.9 0.588 0.591 0.588 0.592 make_basis_sm 14 9.3 0.001 0.001 0.589 0.590 transfer_rs2pw_70 117 11.9 0.395 0.396 0.576 0.579 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.562 0.564 pw_zero 585 13.0 0.540 0.543 0.540 0.543 acc_transpose_blocks 4070 15.5 0.024 0.025 0.540 0.542 dbcsr_mm_accdrv_process_sort 9388 17.2 0.539 0.541 0.539 0.541 pw_grid_sort 4 8.0 0.376 0.383 0.507 0.517 transfer_pw2rs_70 117 14.5 0.315 0.316 0.486 0.487 dbcsr_sort_indices 10929 16.5 0.454 0.454 0.454 0.454 mp_sum_l 6134 13.5 0.374 0.441 0.374 0.441 parallel_gemm_fm_cosma 96 8.9 0.428 0.430 0.428 0.430 compute_matrix_w 11 5.9 0.000 0.000 0.422 0.426 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.422 0.426 ot_scf_init 14 7.8 0.002 0.002 0.418 0.419 reorthogonalize_vectors 10 9.0 0.000 0.000 0.417 0.418 dbcsr_data_copy_aa2 2343 15.5 0.396 0.401 0.396 0.401 mp_alltoall_i22 633 13.6 0.217 0.377 0.217 0.377 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.233 0.234 0.357 0.358 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.345 0.348 dbcsr_desymmetrize_deep 143 11.8 0.090 0.090 0.340 0.343 dbcsr_add_d 1795 13.1 0.003 0.003 0.330 0.331 dbcsr_add_anytype 1795 14.1 0.176 0.177 0.327 0.328 setup_rec_index_2d 4070 14.5 0.317 0.320 0.317 0.320 distribute_tasks 11 9.9 0.316 0.318 0.316 0.318 pw_scale 468 12.0 0.300 0.304 0.300 0.304 integrate_v_core_rspace 11 7.9 0.071 0.072 0.288 0.288 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.266 0.268 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.266 0.267 dbcsr_mm_multrec_finalize 2035 17.5 0.023 0.023 0.261 0.263 dbcsr_make_untransposed_blocks 2481 13.4 0.243 0.244 0.255 0.256 pw_multiply_with 117 11.5 0.255 0.255 0.255 0.255 acc_transpose_blocks_kernels 4070 16.5 0.053 0.053 0.250 0.254 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=249.552, 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=125.836, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=41.955, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.268, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.39, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=18.299, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.804, 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 0.207 0.211 1038.983 1038.983 qs_mol_dyn_low 1 2.0 0.004 0.004 1036.574 1036.577 qs_forces 11 3.9 0.002 0.002 1036.523 1036.524 qs_energies 11 4.9 0.002 0.002 933.116 933.117 scf_env_do_scf 11 5.9 0.001 0.002 893.581 893.581 velocity_verlet 10 3.0 0.002 0.002 824.034 824.051 scf_env_do_scf_inner_loop 106 6.8 0.007 0.009 802.071 802.071 rebuild_ks_matrix 117 8.5 0.001 0.001 749.152 749.157 qs_ks_build_kohn_sham_matrix 117 9.5 0.023 0.023 749.151 749.156 qs_ks_update_qs_env 119 7.8 0.001 0.001 660.756 660.759 qs_vxc_create 117 10.5 0.003 0.003 504.278 504.283 xc_vxc_pw_create 117 11.5 4.780 4.801 504.275 504.280 fft_wrap_pw1pw2 3053 12.6 0.074 0.075 445.980 449.490 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 427.737 431.167 xc_rho_set_and_dset_create 117 12.5 6.121 6.147 371.796 375.452 xc_functional_eval 234 13.5 0.004 0.004 266.591 270.203 libxc_spin_unpolarized_eval 234 14.5 266.581 270.193 266.588 270.199 qs_rho_update_rho_low 117 7.9 0.001 0.001 231.617 231.625 calculate_rho_elec 234 8.9 7.077 7.081 231.616 231.623 pw_gpu_r3dc1d_3d_ps 1532 14.1 126.141 126.195 222.755 226.170 pw_gpu_c1dr3d_3d_ps 1521 15.1 124.578 124.681 223.133 223.225 xc_pw_derive 702 13.5 0.012 0.012 191.632 194.977 sum_up_and_integrate 117 10.5 0.008 0.008 189.894 190.345 integrate_v_rspace 234 11.5 0.438 0.441 189.025 189.473 density_rs2pw 234 9.9 0.021 0.021 169.840 170.149 xc_pw_divergence 117 12.5 0.007 0.007 126.344 129.716 potential_pw2rs 234 12.5 0.290 0.291 99.789 99.894 init_scf_loop 13 6.8 0.001 0.001 91.442 91.442 grid_integrate_task_list 234 12.5 88.797 89.348 88.797 89.348 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 89.196 89.197 mp_alltoall_z22v 3053 16.6 77.568 81.268 77.568 81.268 grid_collocate_task_list 234 9.9 54.520 54.848 54.520 54.848 yz_to_x 1532 15.1 7.645 7.648 48.344 51.934 x_to_yz 1521 16.1 9.143 9.178 46.012 46.085 transfer_rs2pw 947 10.9 0.021 0.021 36.611 36.996 transfer_rs2pw_400 245 11.8 25.911 26.381 32.016 32.339 pw_gpu_sf 1521 16.1 31.922 31.983 31.922 31.983 pw_gpu_fg 1532 15.1 30.912 31.014 30.912 31.014 transfer_pw2rs 947 13.5 0.017 0.017 30.017 30.024 transfer_pw2rs_400 245 14.3 21.184 21.476 26.661 26.689 init_scf_run 11 5.9 0.000 0.000 25.053 25.053 scf_env_initial_rho_setup 11 6.9 0.000 0.001 25.052 25.052 wfi_extrapolate 11 7.9 0.002 0.002 21.333 21.333 pw_gpu_ffc 1521 16.1 20.590 20.614 20.590 20.614 dbcsr_multiply_generic 2100 12.6 0.151 0.153 19.053 19.529 pw_poisson_solve 117 10.5 0.003 0.003 17.791 17.794 pw_gpu_cff 1532 15.1 17.197 17.215 17.197 17.215 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.357 14.414 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 14.008 14.201 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.969 13.969 qs_scf_new_mos 106 7.8 0.001 0.001 13.955 13.958 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.954 13.957 ot_scf_mini 106 9.8 0.003 0.003 12.515 12.519 pw_derive 1053 13.8 12.222 12.240 12.222 12.240 multiply_cannon 2100 13.6 0.314 0.319 9.418 9.447 mp_waitall_1 59747 17.0 9.038 9.356 9.038 9.356 pw_copy 2223 13.1 9.171 9.188 9.171 9.188 pw_integral_ab_c1d_c1d_gs 117 11.5 8.165 8.360 8.634 8.640 prepare_preconditioner 13 7.8 0.000 0.000 8.605 8.610 make_preconditioner 13 8.8 0.000 0.000 8.605 8.610 multiply_cannon_loop 2100 14.6 0.254 0.254 8.357 8.373 mp_sendrecv_dv 947 12.9 7.385 8.242 7.385 8.242 make_m2s 4200 13.6 0.044 0.045 7.603 7.617 ot_mini 106 10.8 0.001 0.001 7.576 7.579 make_images 4200 14.6 1.023 1.026 7.417 7.432 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.243 7.243 pw_poisson_set 118 11.5 0.006 0.006 6.807 6.810 build_core_ppl_forces 11 5.9 6.440 6.605 6.440 6.605 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.373 6.426 pw_axpy 1638 11.7 5.909 5.926 5.909 5.926 calculate_rho_core 11 7.9 0.461 0.462 5.115 5.165 build_overlap_matrix_low 22 6.9 4.862 4.895 4.937 4.970 build_kinetic_matrix_low 22 6.9 4.677 4.689 4.759 4.771 qs_ot_get_derivative 106 11.8 0.002 0.002 4.711 4.713 multiply_cannon_multrec 4200 15.6 1.794 1.804 4.390 4.393 make_full_single_inverse 13 9.8 0.002 0.002 4.210 4.210 hybrid_alltoall_any 4338 16.5 2.763 2.783 3.994 3.999 make_images_data 4200 15.6 0.056 0.056 3.981 3.990 transfer_rs2pw_140 234 11.9 2.833 2.834 3.867 3.942 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.605 3.749 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.899 2.899 ot_diis_step 106 11.8 0.005 0.006 2.843 2.843 transfer_pw2rs_140 234 14.5 1.713 1.722 2.709 2.727 build_core_ppl 11 7.9 2.695 2.725 2.695 2.725 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.692 2.692 dbcsr_sym_matrix_vector_mult 1206 12.5 0.036 0.037 2.651 2.652 gev_build_subspace 22 11.5 0.011 0.011 2.495 2.495 dbcsr_complete_redistribute 312 11.8 0.979 0.999 2.319 2.472 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.400 2.405 apply_single 119 13.8 0.001 0.001 2.399 2.404 dbcsr_mm_accdrv_process 9484 16.3 0.846 1.062 2.330 2.335 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.281 2.285 2.287 2.291 pw_zero 702 12.6 2.152 2.174 2.152 2.174 calculate_dm_sparse 117 9.7 0.001 0.001 2.166 2.167 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.165 2.166 mp_sum_d 3883 11.6 1.380 2.137 1.380 2.137 qs_init_subsys 1 2.0 0.001 0.001 2.115 2.115 qs_env_setup 1 3.0 0.000 0.000 2.107 2.108 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.107 2.108 pw_env_rebuild 1 5.0 0.000 0.000 2.107 2.108 pw_grid_setup 4 6.0 0.000 0.000 2.041 2.042 pw_grid_setup_internal 4 7.0 0.021 0.021 2.008 2.009 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.962 1.964 qs_create_task_list 11 7.9 0.000 0.000 1.889 1.935 generate_qs_task_list 11 8.9 0.949 0.953 1.888 1.935 multiply_cannon_sync_h2d 4200 15.6 1.842 1.844 1.842 1.844 qs_ot_get_p 119 10.6 0.001 0.001 1.819 1.821 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.684 1.704 pw_grid_sort 4 8.0 1.234 1.237 1.662 1.665 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.366 1.510 dbcsr_special_finalize 6300 15.6 0.036 0.036 1.489 1.490 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.468 1.470 dbcsr_merge_single_wm 4200 16.6 0.132 0.133 1.372 1.373 integrate_v_core_rspace 11 7.9 0.152 0.154 1.327 1.334 mp_sum_l 6329 13.5 0.849 1.299 0.849 1.299 cp_fm_cholesky_invert 13 10.8 1.297 1.297 1.297 1.297 dbcsr_dot 1134 12.2 1.209 1.210 1.288 1.295 multiply_cannon_metrocomm1 4200 15.6 0.013 0.013 1.277 1.288 calculate_first_density_matrix 1 7.0 0.000 0.000 1.212 1.212 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.188 1.200 jit_kernel_multiply 12 15.0 0.943 1.160 0.943 1.160 pw_scale 585 11.9 1.091 1.103 1.091 1.103 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1038.983, 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=355.318, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=266.581, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=126.141, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=124.578, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.797, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=77.568, yerr=0.0 Running ZnO.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/ZnO_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 0.031 902.857 902.857 qs_energies 1 2.0 0.001 0.001 901.436 901.456 scf_env_do_scf 1 3.0 0.000 0.000 871.051 871.051 scf_env_do_scf_inner_loop 10 4.0 0.004 0.004 871.051 871.051 qs_scf_new_mos_kp 10 5.0 0.000 0.000 868.313 868.375 do_general_diag_kp 10 6.0 0.307 0.307 868.313 868.375 kpoint_operator_start 90000 7.0 0.338 0.339 593.379 593.444 kpoint_operator_launch 180000 8.0 0.539 0.552 592.994 593.057 kpoint_operator_densify 180000 9.0 1.520 1.549 559.600 560.844 rskp_transform 189000 9.7 363.004 429.408 363.004 429.408 dbcsr_desymmetrize_deep 756000 10.2 12.328 12.383 129.321 195.548 mp_alltoall_i22 1314000 11.2 91.758 168.553 91.758 168.553 kpoint_density_transform 10 7.0 0.733 0.752 129.995 130.044 dbcsr_complete_redistribute 558000 10.2 25.668 26.809 110.938 121.391 copy_dbcsr_to_fm 378000 9.7 3.937 3.970 117.286 118.381 cp_cfm_geeig 45000 7.0 0.401 0.406 93.624 93.744 cp_cfm_heevd 45000 8.0 0.077 0.078 70.803 70.842 cp_cfm_heevd_base 45000 9.0 70.726 70.766 70.726 70.766 transform_dmat 90000 8.0 57.748 68.469 57.748 68.469 copy_fm_to_dbcsr 180000 8.0 1.028 1.041 47.715 58.691 cp_fm_start_copy_general 558000 8.5 18.753 20.959 53.283 54.590 kpoint_density_matrices 10 7.0 0.436 0.446 35.495 35.536 parallel_gemm_fm_cosma 180000 8.0 34.894 34.920 34.894 34.920 wfs_update 1 3.0 0.180 0.182 29.318 29.339 dbcsr_finalize 1321252 11.2 5.190 5.222 28.798 29.103 mp_alltoall_d11v 3942000 11.8 26.985 27.783 26.985 27.783 mp_bcast_iv 2232001 9.5 12.849 23.574 12.849 23.574 hybrid_alltoall_any 756000 11.2 2.503 2.514 17.647 18.253 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="ZnO", label="ZnO", y=902.857, yerr=0.0 Plot: name="ZnO_timings_6cpu_1gpu", title="Timings of ZnO with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="rest", label="rest", y=284.727, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="rskp_transform", label="rskp_transform", y=363.004, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="mp_alltoall_i22", label="mp_alltoall_i22", y=91.758, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="cp_cfm_heevd_base", label="cp_cfm_heevd_base", y=70.726, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="transform_dmat", label="transform_dmat", y=57.748, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="parallel_gemm_fm_cosma", label="parallel_gemm_fm_cosma", y=34.894, 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 0.021 0.024 109.129 109.129 qs_energies 1 2.0 0.000 0.000 108.812 108.815 mp2_main 1 3.0 0.000 0.000 102.232 102.234 mp2_gpw_main 1 4.0 0.000 0.000 100.628 100.631 rpa_ri_compute_en 1 5.0 0.000 0.000 92.935 92.938 rpa_num_int 1 6.0 0.001 0.001 92.927 92.929 dbt_total 2336 9.6 0.021 0.022 74.117 74.117 compute_mat_P_omega 1 7.0 0.001 0.002 69.428 69.431 compute_mat_P_omega_contract 10 8.0 5.308 5.350 69.054 69.063 dbt_contract 787 11.0 0.048 0.048 48.192 48.195 dbt_tas_total 1149 12.2 0.144 0.147 37.185 37.185 dbt_tas_multiply 807 12.1 0.003 0.003 36.495 36.495 dbt_tas_dbm 807 14.1 0.006 0.006 27.950 27.951 dbt_copy 1107 10.7 0.065 0.066 26.607 26.958 dbm_multiply 807 16.1 26.419 26.442 26.419 26.442 compute_mat_P_omega_calc_M_occ 250 9.0 5.345 5.361 24.142 24.142 dbt_tas_mm_1N 524 15.1 0.003 0.003 17.929 18.119 dbt_reshape 594 11.8 7.344 7.508 17.782 17.929 compute_QP_energies 1 7.0 0.000 0.000 16.849 16.849 compute_self_energy_cubic_gw 1 8.0 0.129 0.132 16.848 16.848 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.225 15.225 dbt_tas_reserve_blocks_index 3266 14.3 0.680 0.683 10.868 11.087 dbm_reserve_blocks 3634 15.3 10.504 10.735 10.504 10.735 dbt_reserve_blocks_index 2347 13.0 0.333 0.338 9.035 9.248 dbt_crop 1042 12.0 6.789 6.870 9.052 9.151 dbt_reserve_blocks_index_array 2289 12.1 0.011 0.011 8.837 9.069 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.802 8.802 mp_waitall_2 2656 15.9 8.692 8.722 8.692 8.722 dbt_communicate_buffer 594 12.8 0.012 0.012 7.779 7.806 contract_cubic_gw 21 9.0 0.000 0.000 7.697 7.697 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 7.684 7.684 dbt_tas_mm_2 251 15.0 0.003 0.003 7.516 7.516 scf_env_do_scf 1 3.0 0.000 0.000 6.041 6.041 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.041 6.041 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.521 5.551 compute_mat_P_omega_copy_M_occ 250 9.0 0.001 0.001 5.413 5.441 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.463 4.508 dbt_tas_copy 511 11.5 2.494 2.526 4.462 4.496 multiply_cannon 30 9.1 0.007 0.008 4.271 4.314 multiply_cannon_loop 30 10.1 0.004 0.004 4.218 4.263 trace_sigma_gw 21 9.0 0.627 0.633 3.790 3.790 multiply_cannon_multrec 60 11.1 0.262 0.271 3.695 3.712 get_2c_integrals 1 6.0 0.000 0.000 3.512 3.512 mp_sync 8688 11.6 3.104 3.482 3.104 3.482 dbcsr_mm_accdrv_process 328 12.3 0.375 0.728 3.142 3.153 qs_scf_new_mos 17 5.0 0.000 0.000 3.099 3.114 jit_kernel_multiply 17 11.4 2.761 3.104 2.761 3.104 dbt_split_copyback 70 10.6 1.236 1.375 2.861 3.013 compute_2c_integrals 1 7.0 0.000 0.000 2.780 2.780 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.439 2.440 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.421 2.435 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.410 2.411 convert_to_new_pgrid 2421 14.1 0.035 0.035 2.382 2.406 rebuild_ks_matrix 17 6.0 0.000 0.000 2.403 2.404 dbm_copy 1614 15.1 2.347 2.372 2.347 2.372 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.218 0.223 2.195 2.335 fill_fm_L_from_L_loc_non_block 1 8.0 0.000 0.000 2.257 2.321 dbt_change_pgrid 4 12.0 0.002 0.002 2.227 2.236 fill_fm_L_from_L_loc_non_block 1 9.0 2.162 2.224 2.162 2.224 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=109.129, 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=49.38100000000001, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=26.419, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.504, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=8.692, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=7.344, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.789, yerr=0.0 Running RI-HFX_H2O-32.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-HFX_H2O-32_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.027 0.031 216.566 216.566 qs_forces 1 2.0 0.000 0.000 216.070 216.070 rebuild_ks_matrix 7 6.6 0.000 0.000 212.000 212.001 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 212.000 212.001 hfx_ks_matrix 7 8.6 0.000 0.000 208.026 208.028 dbt_total 849 11.0 0.010 0.010 156.203 156.204 hfx_ri_update_ks 7 9.6 0.000 0.000 119.738 119.738 hfx_ri_update_ks_Pmat 7 10.6 23.862 24.113 119.733 119.733 qs_energies 1 3.0 0.000 0.000 114.567 114.567 scf_env_do_scf 1 4.0 0.000 0.000 112.584 112.584 qs_ks_update_qs_env 8 6.0 0.000 0.000 110.544 110.544 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 101.464 101.464 dbt_contract 207 12.4 0.057 0.058 90.801 90.803 hfx_ri_update_forces 1 7.0 1.120 1.132 88.286 88.288 dbt_tas_total 369 13.4 0.086 0.088 73.314 73.314 dbt_tas_multiply 216 13.5 0.001 0.001 70.208 70.208 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 60.929 60.929 dbt_copy 423 11.8 0.046 0.046 60.003 60.180 dbt_tas_dbm 216 15.5 0.002 0.002 54.861 54.862 hfx_ri_forces_Pmat_3c 1 8.0 3.838 3.915 53.597 53.604 init_scf_loop 2 5.0 0.000 0.000 51.653 51.653 dbm_multiply 216 17.5 50.890 51.461 50.890 51.461 dbt_reshape 175 13.2 20.607 20.762 45.879 46.162 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 34.720 34.720 precalc_derivatives 1 8.0 1.885 1.911 28.206 28.207 mp_waitall_2 1022 16.5 23.682 23.707 23.682 23.707 dbt_tas_mm_2 91 16.5 0.001 0.001 23.055 23.055 dbt_crop 372 13.7 15.601 15.682 20.030 20.194 dbt_communicate_buffer 175 14.2 0.005 0.005 19.383 19.402 dbt_tas_reserve_blocks_index 1323 15.4 1.865 1.873 19.138 19.340 dbm_reserve_blocks 1491 16.3 17.943 18.150 17.943 18.150 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 17.838 17.838 dbt_tas_mm_3T 77 17.1 0.001 0.001 16.987 17.391 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 17.046 17.046 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 16.368 16.368 dbt_reserve_blocks_index 889 14.5 0.688 0.691 15.529 15.642 build_3c_derivatives 3 9.0 2.478 2.505 15.445 15.448 dbt_reserve_blocks_index_array 859 13.5 0.008 0.008 15.235 15.360 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.973 12.218 dbt_tas_copy 248 12.5 4.681 4.739 8.729 8.761 mp_sync 2901 12.8 8.381 8.720 8.381 8.720 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.624 5.624 dbt_tas_replicate 168 15.1 2.524 2.548 5.569 5.594 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.828 4.831 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.745 1.753 4.700 4.708 dbt_tas_communicate_buffer 336 16.2 0.006 0.006 4.319 4.362 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=216.566, 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=79.582, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=50.89, 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=23.862, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=23.682, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=20.607, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=17.943, 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 0.013 0.014 102.336 102.336 qs_energies 1 2.0 0.000 0.000 102.136 102.137 mp2_main 1 3.0 0.000 0.000 95.169 95.170 mp2_gpw_main 1 4.0 0.001 0.001 94.761 94.761 mp2_ri_gpw_compute_in 1 5.0 0.560 0.563 50.687 50.698 mp2_ri_gpw_compute_en 1 5.0 0.111 0.113 44.013 44.024 mp2_ri_gpw_compute_in_loop 1 6.0 0.013 0.014 42.793 42.801 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.949 12.960 41.398 41.399 dbcsr_multiply_generic 2666 8.0 0.155 0.156 22.207 22.522 ao_to_mo_and_store_B_mult_1 1328 7.0 0.014 0.014 21.333 21.649 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.716 0.717 16.606 16.661 mp2_eri_3c_integrate_gpw 1328 7.0 0.017 0.018 15.814 16.121 local_gemm 1040 8.0 15.890 15.944 15.890 15.944 make_m2s 5332 9.0 0.055 0.055 12.516 12.519 make_images 5332 10.0 2.221 2.232 12.332 12.336 multiply_cannon 2666 9.0 0.400 0.406 9.039 9.356 hybrid_alltoall_any 6683 11.6 8.250 8.277 8.522 8.549 make_images_data 5332 11.0 0.069 0.069 8.436 8.465 multiply_cannon_loop 2666 10.0 0.197 0.203 7.850 8.109 fft_wrap_pw1pw2 26668 10.4 0.150 0.155 7.633 8.027 integrate_v_rspace 1338 8.0 1.030 1.034 7.751 7.759 get_2c_integrals 1 6.0 0.004 0.004 7.330 7.333 collocate_function 1328 8.0 4.894 4.984 7.011 7.325 compute_2c_integrals 1 7.0 0.006 0.007 6.791 6.792 compute_2c_integrals_loop_lm 1 8.0 0.013 0.022 6.603 6.624 mp2_eri_2c_integrate_gpw 1 9.0 1.969 1.993 6.590 6.603 scf_env_do_scf 1 3.0 0.000 0.000 6.123 6.124 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.123 6.124 mp2_ri_gpw_compute_en_comm 221 7.0 1.049 1.055 5.878 5.937 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.596 3.602 5.414 5.417 grid_integrate_task_list 1338 9.0 5.410 5.413 5.410 5.413 fft_wrap_pw1pw2_20 10647 11.4 0.022 0.023 4.469 4.875 mp2_ri_gpw_compute_en_ener 1040 7.0 4.810 4.830 4.810 4.830 qs_scf_new_mos 10 5.0 0.000 0.000 4.466 4.476 multiply_cannon_multrec 2676 11.0 2.041 2.354 4.092 4.434 pw_gpu_r3dc1d_3d 13282 12.2 3.797 4.204 3.797 4.204 mp_sendrecv_dm3 442 8.0 3.800 3.849 3.800 3.849 eigensolver 11 5.8 0.001 0.001 3.215 3.218 potential_pw2rs 2666 10.0 0.100 0.102 2.634 2.652 pw_gpu_c1dr3d_3d 13280 12.7 2.630 2.635 2.630 2.635 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.537 2.538 cp_fm_diag_elpa_base 11 7.8 2.451 2.470 2.536 2.536 collocate_single_gaussian 1328 10.0 0.094 0.094 2.218 2.245 fft_wrap_pw1pw2_10 15957 11.5 0.020 0.020 2.237 2.241 copy_dbcsr_to_fm 1351 8.0 0.034 0.034 2.231 2.234 replicate_iaK_2intgroup 1 6.0 2.073 2.082 2.211 2.219 fill_local_i_aL 884 7.5 2.184 2.192 2.184 2.192 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.088 2.112 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=102.336, 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=54.943, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=15.89, 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=12.949, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.25, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.41, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="collocate_function", label="collocate_function", y=4.894, 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 0.087 0.088 186.875 186.875 qs_energies 1 2.0 0.000 0.000 185.675 185.676 scf_env_do_scf 1 3.0 0.000 0.000 171.600 171.600 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 171.600 171.600 qs_ks_update_qs_env 15 5.0 0.000 0.000 84.224 84.228 rebuild_ks_matrix 15 6.0 0.000 0.000 84.013 84.017 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 84.012 84.017 qs_scf_new_mos 15 5.0 0.000 0.000 55.983 55.997 fft_wrap_pw1pw2 1056 10.6 0.028 0.028 52.236 52.288 eigensolver 15 6.0 0.002 0.002 46.139 46.202 sum_up_and_integrate 15 8.0 0.001 0.001 41.532 41.542 integrate_v_rspace 15 9.0 0.047 0.047 41.506 41.516 qs_vxc_create 15 8.0 0.103 0.108 40.925 40.926 grid_integrate_task_list 15 10.0 34.202 34.207 34.202 34.207 calculate_dispersion_nonloc 15 9.0 1.257 1.259 32.276 32.277 qs_rho_update_rho_low 16 5.0 0.000 0.000 28.885 28.885 calculate_rho_elec 16 6.0 0.183 0.184 28.885 28.885 cp_fm_diag_elpa 15 7.0 0.000 0.000 28.129 28.134 cp_fm_diag_elpa_base 15 8.0 26.303 26.868 28.123 28.123 pw_gpu_c1dr3d_3d_ps 555 12.6 5.446 5.451 27.080 27.098 fft_wrap_pw1pw2_150 735 11.8 0.005 0.005 26.973 26.983 pw_gpu_r3dc1d_3d_ps 501 12.5 4.929 4.964 25.122 25.156 grid_collocate_task_list 16 7.0 17.414 17.433 17.414 17.433 cp_fm_cholesky_restore 45 7.0 16.113 16.830 16.113 16.830 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 12.939 12.981 vdW_theta_forward 15 10.0 0.598 0.604 11.956 11.958 density_rs2pw 16 7.0 0.002 0.002 11.279 11.297 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.615 10.615 vdW_theta_inverse 15 10.0 0.414 0.417 9.807 9.810 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 9.172 9.336 mp_alltoall_z22v 1056 14.6 9.113 9.273 9.113 9.273 pw_gpu_ffc 555 13.6 8.969 9.035 8.969 9.035 xc_vxc_pw_create 15 9.0 0.187 0.188 8.546 8.550 pw_gpu_cff 501 13.5 8.525 8.532 8.525 8.532 potential_pw2rs 15 10.0 0.007 0.007 7.257 7.262 copy_dbcsr_to_fm 16 5.9 0.001 0.001 6.839 6.868 pw_gpu_sf 555 13.6 6.768 6.795 6.768 6.795 pw_gpu_fg 501 13.5 6.547 6.579 6.547 6.579 x_to_yz 555 13.6 0.954 0.961 5.863 5.914 dbcsr_complete_redistribute 46 8.3 1.675 1.688 5.712 5.776 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.540 5.542 build_core_ppnl 1 5.0 5.166 5.214 5.166 5.214 yz_to_x 501 13.5 0.857 0.863 5.062 5.158 xc_rho_set_and_dset_create 15 10.0 0.131 0.136 5.038 5.050 xc_pw_derive 90 11.0 0.001 0.001 4.954 4.968 cp_fm_uplo_to_full 30 8.0 3.713 4.925 3.713 4.925 gspace_mixing 14 5.0 0.136 0.138 4.183 4.183 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=186.875, 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=83.73, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.202, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=26.303, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.414, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=16.113, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=9.113, 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 2.304 2.384 174.236 174.236 qs_energies 1 2.0 0.000 0.000 171.747 171.748 ls_scf 1 3.0 0.000 0.000 163.977 163.979 ls_scf_main 1 4.0 0.001 0.001 151.839 151.840 density_matrix_trs4 5 5.0 0.004 0.004 120.784 120.798 dbcsr_multiply_generic 95 6.2 0.184 0.185 104.749 104.760 multiply_cannon 95 7.2 1.692 1.817 74.521 74.531 multiply_cannon_loop 95 8.2 0.182 0.182 62.494 62.559 multiply_cannon_multrec 190 9.2 48.247 48.274 54.041 54.110 ls_scf_dm_to_ks 5 5.0 0.000 0.000 29.013 29.021 make_m2s 190 7.2 0.016 0.016 25.402 25.416 make_images 190 8.2 5.661 5.772 24.812 24.827 matrix_ls_to_qs 5 6.0 0.000 0.000 19.138 19.507 dbcsr_complete_redistribute 11 7.5 11.803 12.155 16.387 16.758 matrix_decluster 5 7.0 0.000 0.000 14.946 15.322 arnoldi_extremal 6 6.2 0.000 0.000 12.258 12.259 arnoldi_normal_ev 6 7.2 0.005 0.006 12.257 12.259 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.812 12.171 build_subspace 12 8.2 0.035 0.035 12.006 12.006 rebuild_ks_matrix 6 7.2 0.000 0.000 11.161 11.161 build_dftb_ks_matrix 6 8.2 0.001 0.001 11.161 11.161 build_dftb_coulomb 6 9.2 0.890 0.894 10.832 10.832 dbcsr_matrix_vector_mult 310 9.0 0.083 0.083 10.819 10.831 make_images_data 190 9.2 0.007 0.007 10.350 10.360 ls_scf_init_scf 1 4.0 0.000 0.000 10.315 10.315 dbcsr_matrix_vector_mult_local 310 10.0 10.268 10.278 10.273 10.283 hybrid_alltoall_any 201 10.0 6.765 6.830 9.936 9.945 tb_ewald_overlap 6 10.2 9.679 9.684 9.679 9.684 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.330 8.340 dbcsr_finalize 277 7.6 0.106 0.113 7.907 7.954 calculate_norms 380 9.2 7.794 7.798 7.794 7.798 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.706 7.706 matrix_sqrt_Newton_Schulz 1 6.0 0.001 0.001 7.576 7.579 dbcsr_merge_all 247 8.6 1.459 1.534 7.254 7.326 build_qs_neighbor_lists 1 4.0 0.000 0.000 7.104 7.106 build_neighbor_lists_sab_tbe 1 5.0 6.885 6.892 6.885 6.892 setup_rec_index_2d 190 8.2 5.459 5.515 5.459 5.515 dbcsr_copy 443 8.0 1.006 1.016 5.210 5.214 dbcsr_special_finalize 285 9.2 0.006 0.006 5.037 5.049 dbcsr_dot 66 6.3 4.085 4.104 4.619 5.012 dbcsr_sort_indices 643 10.1 4.911 4.920 4.911 4.920 dbcsr_data_new 3509 9.3 4.822 4.853 4.822 4.853 dbcsr_mm_accdrv_process 8119 10.0 0.474 0.542 4.696 4.716 dbcsr_add_d 130 6.0 0.001 0.001 4.516 4.604 dbcsr_add_anytype 130 7.0 1.940 1.948 4.516 4.604 dbcsr_copy_into_existing 5 8.0 4.191 4.197 4.191 4.198 dbcsr_mm_accdrv_process_sort 8119 11.0 4.160 4.174 4.160 4.174 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.827 3.939 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.826 3.939 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.795 3.907 dbcsr_mm_accdrv_init 95 11.2 0.254 0.336 3.795 3.907 tree_to_linear_d 11 10.5 3.690 3.702 3.690 3.702 mp_waitall_1 2666 10.6 3.597 3.650 3.597 3.650 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=174.236, 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=86.445, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=48.247, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=11.803, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=10.268, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.679, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.794, 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 0.006 0.007 50.851 50.851 lib_test 1 2.0 0.000 0.000 50.831 50.842 dbcsr_run_tests 3 3.0 0.000 0.001 50.830 50.842 test_multiplies_multiproc 3 4.0 0.001 0.001 39.230 39.231 dbcsr_multiply_generic 9 5.0 0.002 0.002 30.320 30.328 multiply_cannon 9 6.0 0.287 0.380 19.726 20.396 multiply_cannon_loop 9 7.0 0.003 0.003 18.245 18.798 multiply_cannon_multrec 18 8.0 9.928 10.386 17.087 17.635 dbcsr_make_random_matrix 9 4.0 8.074 8.078 11.473 11.476 dbcsr_finalize 27 5.7 0.001 0.001 7.708 7.713 dbcsr_merge_all 18 6.5 3.813 3.819 7.583 7.588 dbcsr_mm_accdrv_process 8199 9.0 1.307 1.571 6.945 7.033 dbcsr_redistribute 9 5.0 3.755 3.766 6.270 6.292 make_m2s 18 6.0 0.001 0.001 5.307 5.317 make_images 18 7.0 0.382 0.392 5.273 5.281 dbcsr_mm_accdrv_process_sort 8199 10.0 4.773 4.779 4.773 4.779 make_images_data 18 8.0 0.001 0.001 3.115 3.116 hybrid_alltoall_any 18 9.0 2.570 2.570 3.063 3.064 mp_alltoall_d11v 27 6.0 2.219 2.219 2.219 2.219 tree_to_linear_d 9 7.0 1.938 1.942 1.938 1.942 dbcsr_data_copy_aa2 18 7.5 1.691 1.693 1.691 1.693 dbcsr_data_release 507 7.7 1.481 1.494 1.481 1.494 mp_sum_l 61 4.9 0.726 1.406 0.726 1.406 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.725 1.406 jit_kernel_multiply 6 10.0 0.865 1.211 0.865 1.211 dbcsr_data_new 354 7.4 1.028 1.155 1.028 1.155 dbcsr_checksum 6 5.0 1.039 1.040 1.048 1.048 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=50.851, 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=20.508, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.928, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=8.074, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.773, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.813, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.755, 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 0.044 0.045 212.936 212.936 qs_mol_dyn_low 1 2.0 0.004 0.004 211.326 211.364 qs_forces 6 3.8 0.001 0.001 130.858 130.858 qs_energies 6 4.8 0.001 0.001 123.309 123.309 scf_env_do_scf 6 5.8 0.000 0.001 116.195 116.195 scf_env_do_scf_inner_loop 113 6.2 0.006 0.008 108.822 108.822 velocity_verlet 5 3.0 0.003 0.004 103.519 103.572 rebuild_ks_matrix 119 8.1 0.001 0.001 89.857 89.857 qs_ks_build_kohn_sham_matrix 119 9.1 0.022 0.022 89.856 89.856 qs_ks_update_qs_env 119 7.3 0.001 0.001 84.772 84.772 fft_wrap_pw1pw2 2059 12.4 0.044 0.046 70.865 70.886 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 67.894 67.981 qs_vxc_create 119 10.1 0.002 0.002 56.759 56.763 xc_vxc_pw_create 119 11.1 1.582 1.591 56.757 56.760 qmmm_el_coupling 6 3.8 0.000 0.000 42.017 42.024 qmmm_elec_with_gaussian 6 4.8 0.038 0.038 42.011 42.018 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 40.310 40.493 xc_pw_derive 714 13.1 0.010 0.010 39.563 39.577 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.428 10.438 38.010 38.025 qmmm_forces 6 3.8 0.002 0.002 35.739 35.739 qmmm_forces_with_gaussian 6 4.8 0.050 0.050 35.188 35.332 qmmm_elec_gaussian_low_G 6 6.8 34.957 35.136 34.957 35.136 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 33.651 33.812 pw_gpu_r3dc1d_3d_ps 964 14.0 9.519 9.539 32.799 32.806 xc_rho_set_and_dset_create 119 12.1 2.483 2.488 28.344 28.386 qmmm_forces_gaussian_low_G 6 6.8 28.134 28.333 28.134 28.333 xc_pw_divergence 119 12.1 0.006 0.006 26.428 26.456 qs_rho_update_rho_low 119 7.3 0.001 0.001 23.769 24.000 calculate_rho_elec 119 8.3 1.150 1.157 23.768 23.999 mp_alltoall_z22v 2059 16.4 18.163 18.318 18.163 18.318 density_rs2pw 119 9.3 0.008 0.008 17.487 17.759 sum_up_and_integrate 119 10.1 0.005 0.005 16.500 16.512 integrate_v_rspace 119 11.1 0.023 0.025 16.313 16.324 x_to_yz 1095 15.8 2.310 2.313 12.171 12.241 dbcsr_multiply_generic 2598 12.3 0.104 0.105 11.322 11.512 potential_pw2rs 119 12.1 0.034 0.035 10.554 10.556 yz_to_x 964 15.0 1.786 1.795 10.087 10.160 multiply_cannon 2598 13.3 0.232 0.232 9.633 9.900 qs_ks_ddapc 119 10.1 0.002 0.002 9.374 9.420 multiply_cannon_loop 2598 14.3 0.265 0.267 9.124 9.387 pw_gpu_sf 1095 15.8 8.826 8.842 8.826 8.842 pw_gpu_fg 964 15.0 8.195 8.301 8.195 8.301 init_scf_loop 6 6.8 0.000 0.000 7.370 7.370 qs_scf_new_mos 113 7.2 0.001 0.001 7.170 7.172 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.169 7.171 ot_scf_mini 113 9.2 0.002 0.002 6.876 6.876 multiply_cannon_multrec 5196 15.3 3.177 3.228 6.731 6.775 pw_gpu_ffc 1095 15.8 6.565 6.625 6.565 6.625 grid_integrate_task_list 119 12.1 5.735 5.746 5.735 5.746 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.517 5.555 qmmm_forces_with_gaussian_LG 6 7.8 5.517 5.555 5.517 5.555 xc_functional_eval 238 13.1 0.003 0.003 5.414 5.432 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 5.353 5.356 qmmm_elec_with_gaussian_LG 6 7.8 5.353 5.356 5.353 5.356 grid_collocate_task_list 119 9.3 5.094 5.136 5.094 5.136 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.117 5.118 pw_gpu_cff 964 15.0 4.928 4.972 4.928 4.972 pw_poisson_solve 125 9.9 0.003 0.003 4.782 4.786 ot_mini 113 10.2 0.001 0.001 4.738 4.739 init_scf_run 6 5.8 0.000 0.000 4.663 4.663 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.663 4.663 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=212.936, 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=111.735, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=34.957, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=28.134, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.163, 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=9.519, yerr=0.0 Summary: Performance test took 57 minutes. Status: OK ---> Removed intermediate container 81a1ec758945 ---> 56828d89964f Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in bf29d9e04bfe ---> Removed intermediate container bf29d9e04bfe ---> dc30ff668450 Step 47/47 : ENTRYPOINT [] ---> Running in cb8d8dad752a ---> Removed intermediate container cb8d8dad752a ---> 9a5b2c6b37e3 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 9a5b2c6b37e3 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: 2026-09-15 08:28:05+00:00