StartDate: 2026-09-16 06:07:01+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 48c3be84e42306818603bd66d7c56d873c88c716 CommitTime: 2026-09-16 10:58:10 +0800 CommitAuthor: Ziwei Chai CommitSubject: MTLR: remove duplicate reference SCF (#6029) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=48c3be84e42306818603bd66d7c56d873c88c716 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 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Verifying Checksum 9c3d619183d2: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 7f7602a82106: Verifying Checksum 7f7602a82106: Download complete 6cb9b761b877: Verifying Checksum 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: Verifying Checksum 15a17189b2df: Download complete 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/47 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/47 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/47 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/47 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/47 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/47 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> ae920e0abda3 Step 8/47 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 94839a704e2d Step 9/47 : RUN mkdir scripts ---> Using cache ---> 433a8b0a0499 Step 10/47 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./scripts/ ---> 90673b4830e0 Step 11/47 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> 89dfc5b719d5 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 71f0a6a77df6 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 1099) 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 71f0a6a77df6 ---> 6397fa2e4535 Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> 843b6c25377a Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Running in 89fafc6e5140 ==================== 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. ==================== 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 5.00 seconds. Step ninja took 0.00 seconds. ---> Removed intermediate container 89fafc6e5140 ---> b58560a13272 Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> 490b767e104a Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Running in 5e6982a35c81 ==================== 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 588.00 seconds. ---> Removed intermediate container 5e6982a35c81 ---> 66695d35ecc3 Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> 7ae6f9fb1da4 Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Running in 14a6d0a64544 ==================== 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 native target Step openblas took 302.00 seconds. Step gmp took 0.00 seconds. ---> Removed intermediate container 14a6d0a64544 ---> 067828ea1a82 Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> 3846a07dff9f Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Running in d9d73ae3bdaf ==================== 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 168.00 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 3.00 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 540.00 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 137.00 seconds. Step greenx took 0.00 seconds. ---> Removed intermediate container d9d73ae3bdaf ---> 7469d90bb825 Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> 6e02779a957a Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in 08af35bd526e ==================== 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 23.00 seconds. ==================== Installing LIBXS ==================== wget --quiet https://www.cp2k.org/static/downloads/libxs-1.0.0.tar.gz -O libxs-1.0.0.tar.gz libxs-1.0.0.tar.gz: OK Checksum of libxs-1.0.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxs-1.0.0 Step libxs took 8.00 seconds. Step libxstream took 0.00 seconds. ==================== Installing 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 125.00 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 38.00 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 68.00 seconds. ---> Removed intermediate container 08af35bd526e ---> 9fa456fe2b84 Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> ad9bb5f7719d Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in 921592c8969e ==================== 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 319.00 seconds. ---> Removed intermediate container 921592c8969e ---> 71ee251ba566 Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> c7223a0f4602 Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in 2aa2b4660fdd ==================== 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 2aa2b4660fdd ---> 5e4ce539e7fd Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> b7274fc771ee Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in 6bc3b0a7fa45 ==================== 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 132.00 seconds. ==================== Installing libvdwxc ==================== wget --quiet https://www.cp2k.org/static/downloads/libvdwxc-0.5.0.tar.gz -O libvdwxc-0.5.0.tar.gz libvdwxc-0.5.0.tar.gz: OK Checksum of libvdwxc-0.5.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvdwxc-0.5.0 Step libvdwxc took 15.00 seconds. ==================== Installing Spglib ==================== wget --quiet https://www.cp2k.org/static/downloads/spglib-2.7.0.tar.gz -O spglib-2.7.0.tar.gz spglib-2.7.0.tar.gz: OK Checksum of spglib-2.7.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-2.7.0 Step spglib took 4.00 seconds. ==================== Installing libvori ==================== wget --quiet https://www.cp2k.org/static/downloads/libvori-220621.tar.gz -O libvori-220621.tar.gz libvori-220621.tar.gz: OK Checksum of libvori-220621.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvori-220621 Step libvori took 13.00 seconds. Step libsmeagol took 0.00 seconds. Step libfci took 1.00 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 7.00 seconds. ---> Removed intermediate container 6bc3b0a7fa45 ---> 98a1dc876aa5 Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> 2ad569401362 Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in e7cc563dfb3f 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 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 9.00 seconds. ==================== Installing SpFFT ==================== wget --quiet https://www.cp2k.org/static/downloads/SpFFT-1.1.1.tar.gz -O SpFFT-1.1.1.tar.gz SpFFT-1.1.1.tar.gz: OK Checksum of SpFFT-1.1.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpFFT-1.1.1 Step spfft took 22.00 seconds. ==================== Installing SpLA ==================== wget --quiet https://www.cp2k.org/static/downloads/SpLA-1.6.1.tar.gz -O SpLA-1.6.1.tar.gz SpLA-1.6.1.tar.gz: OK Checksum of SpLA-1.6.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpLA-1.6.1 Step spla took 24.00 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 453.00 seconds. Step trexio took 0.00 seconds. Step MCL took 0.00 seconds. ---> Removed intermediate container e7cc563dfb3f ---> 15dec8677a92 Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> d77b11567979 Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in 787318ba5736 ==================== 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 129.00 seconds. ---> Removed intermediate container 787318ba5736 ---> efd71c6e7e46 Step 33/47 : WORKDIR /opt/cp2k ---> Running in aa8815a51c76 ---> Removed intermediate container aa8815a51c76 ---> 68464736cc68 Step 34/47 : COPY ./src ./src ---> b50a7d638f44 Step 35/47 : COPY ./data ./data ---> 07f22917c011 Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> fe38d4b8414b Step 37/47 : COPY ./cmake ./cmake ---> d1ea9622f02a Step 38/47 : COPY ./CMakeLists.txt . ---> 8b13ab9829ba Step 39/47 : COPY ./CMakePresets.json . ---> 7ad79842b99d Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 78861be1ab66 Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 8efe994a96f6 ==================== 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 (13.8s) -- Generating done (0.7s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 8efe994a96f6 ---> fb8fc5d118ed Step 42/47 : COPY ./benchmarks ./benchmarks ---> 835c6a3c2ae3 Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> 6d58719dfed3 Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 892947cb0d9f Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in f908648cdbc3 ============== 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 0.029 0.031 104.410 104.410 qs_mol_dyn_low 1 2.0 0.005 0.005 103.952 103.955 qs_forces 11 3.9 0.002 0.003 103.899 103.899 qs_energies 11 4.9 0.001 0.001 92.270 92.272 scf_env_do_scf 11 5.9 0.001 0.001 76.166 76.166 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 65.026 65.026 velocity_verlet 10 3.0 0.002 0.002 64.133 64.151 rebuild_ks_matrix 119 8.3 0.001 0.001 27.850 27.852 qs_ks_build_kohn_sham_matrix 119 9.3 0.022 0.023 27.850 27.852 dbcsr_multiply_generic 2286 12.5 0.157 0.158 26.493 26.565 qs_ks_update_qs_env 119 7.6 0.001 0.001 25.846 25.849 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.433 22.448 calculate_rho_elec 119 8.7 0.912 0.919 22.432 22.448 qs_scf_new_mos 108 7.5 0.001 0.001 21.865 21.874 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.864 21.873 ot_scf_mini 108 9.5 0.003 0.003 19.828 19.833 fft_wrap_pw1pw2 1201 11.6 0.023 0.023 17.041 17.067 sum_up_and_integrate 119 10.3 0.005 0.005 14.636 14.715 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.658 14.662 integrate_v_rspace 119 11.3 0.361 0.365 14.534 14.614 multiply_cannon 2286 13.5 0.360 0.361 13.329 13.330 multiply_cannon_loop 2286 14.5 0.281 0.282 12.166 12.179 ot_mini 108 10.5 0.001 0.001 11.441 11.444 make_m2s 4572 13.5 0.049 0.050 11.397 11.405 make_images 4572 14.5 1.181 1.197 11.206 11.215 density_rs2pw 119 9.7 0.009 0.009 11.122 11.212 init_scf_loop 11 6.9 0.001 0.001 11.053 11.053 grid_collocate_task_list 119 9.7 10.367 10.435 10.367 10.435 pw_gpu_r3dc1d_3d_ps 606 13.1 2.389 2.401 8.730 8.738 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.299 8.465 pw_gpu_c1dr3d_3d_ps 595 14.2 2.266 2.278 8.281 8.316 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.244 8.244 grid_integrate_task_list 119 12.3 7.594 7.678 7.594 7.678 prepare_preconditioner 11 7.9 0.000 0.000 7.657 7.661 make_preconditioner 11 8.9 0.000 0.000 7.657 7.661 init_scf_run 11 5.9 0.000 0.000 7.183 7.183 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.183 7.183 qs_ot_get_derivative 108 11.5 0.002 0.002 7.002 7.006 hybrid_alltoall_any 4725 16.4 4.942 4.953 6.760 6.773 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.491 6.758 make_images_data 4572 15.5 0.061 0.062 6.640 6.651 multiply_cannon_multrec 4572 15.5 2.094 2.095 6.571 6.604 potential_pw2rs 119 12.3 0.037 0.038 6.578 6.578 mp_alltoall_z22v 1201 15.6 4.400 4.416 4.400 4.416 ot_diis_step 108 11.5 0.006 0.006 4.413 4.413 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.241 4.324 build_core_ppl_forces 11 5.9 4.138 4.267 4.138 4.267 wfi_extrapolate 11 7.9 0.001 0.001 4.155 4.155 dbcsr_mm_accdrv_process 9594 16.2 0.982 0.983 4.076 4.120 mp_waitall_1 64495 16.9 3.826 3.884 3.826 3.884 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.807 3.809 apply_single 119 13.6 0.001 0.001 3.806 3.809 qs_ot_get_p 119 10.4 0.002 0.002 3.693 3.698 dbcsr_complete_redistribute 329 12.2 1.291 1.344 3.424 3.688 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.587 3.589 calculate_dm_sparse 119 9.5 0.001 0.001 3.558 3.569 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.153 3.153 multiply_cannon_sync_h2d 4572 15.5 3.062 3.077 3.062 3.077 transfer_rs2pw 487 10.6 0.008 0.009 2.736 2.906 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.880 2.880 qs_create_task_list 11 7.9 0.000 0.000 2.660 2.751 generate_qs_task_list 11 8.9 1.211 1.225 2.660 2.750 pw_poisson_solve 119 10.3 0.003 0.003 2.744 2.748 yz_to_x 606 14.1 0.469 0.472 2.707 2.722 copy_dbcsr_to_fm 153 11.3 0.004 0.005 2.663 2.675 x_to_yz 595 15.2 0.505 0.508 2.668 2.673 calculate_first_density_matrix 1 7.0 0.000 0.000 2.545 2.545 jit_kernel_multiply 10 15.6 2.455 2.501 2.455 2.501 cp_fm_cholesky_invert 11 10.9 2.485 2.485 2.485 2.485 transfer_rs2pw_140 130 11.5 1.598 1.608 2.284 2.460 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.430 2.431 qs_ot_p2m_diag 50 11.0 0.091 0.092 2.395 2.396 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.335 2.335 pw_gpu_fg 606 14.1 2.206 2.219 2.206 2.219 build_core_ppl 11 7.9 2.136 2.193 2.136 2.193 build_overlap_matrix_low 22 6.9 2.024 2.041 2.125 2.144 dbcsr_special_finalize 6858 15.5 0.044 0.044 2.135 2.143 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=104.41, 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=72.969, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.367, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.594, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.942, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.4, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.138, yerr=0.0 Running H2O-64_nonortho.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_nonortho_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.029 0.031 95.488 95.488 qs_mol_dyn_low 1 2.0 0.004 0.005 95.030 95.033 qs_forces 11 3.9 0.002 0.002 94.978 94.978 qs_energies 11 4.9 0.001 0.001 83.309 83.313 scf_env_do_scf 11 5.9 0.001 0.001 66.870 66.870 velocity_verlet 10 3.0 0.002 0.002 60.109 60.127 scf_env_do_scf_inner_loop 96 6.5 0.006 0.009 55.559 55.559 rebuild_ks_matrix 107 8.3 0.001 0.001 25.478 25.479 qs_ks_build_kohn_sham_matrix 107 9.3 0.020 0.020 25.477 25.478 dbcsr_multiply_generic 1966 12.4 0.137 0.139 23.741 23.748 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.304 23.306 qs_scf_new_mos 96 7.5 0.001 0.001 19.266 19.288 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.265 19.287 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.853 17.879 calculate_rho_elec 107 8.7 0.820 0.830 17.853 17.879 ot_scf_mini 96 9.5 0.003 0.003 17.476 17.477 fft_wrap_pw1pw2 1081 11.6 0.021 0.021 15.461 15.483 sum_up_and_integrate 107 10.3 0.004 0.004 13.622 13.656 integrate_v_rspace 107 11.3 0.328 0.330 13.530 13.564 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.279 13.287 multiply_cannon 1966 13.4 0.317 0.326 12.000 12.049 init_scf_loop 11 6.9 0.000 0.001 11.225 11.225 multiply_cannon_loop 1966 14.4 0.242 0.245 11.008 11.041 make_m2s 3932 13.4 0.042 0.043 10.197 10.228 density_rs2pw 107 9.7 0.007 0.007 10.045 10.169 ot_mini 96 10.5 0.001 0.001 10.121 10.121 make_images 3932 14.4 1.060 1.061 10.029 10.059 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 9.002 9.002 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.310 8.461 pw_gpu_r3dc1d_3d_ps 546 13.1 2.155 2.180 7.944 7.948 prepare_preconditioner 11 7.9 0.000 0.000 7.848 7.850 make_preconditioner 11 8.9 0.000 0.000 7.848 7.850 pw_gpu_c1dr3d_3d_ps 535 14.2 2.035 2.058 7.490 7.516 grid_integrate_task_list 107 12.3 7.222 7.259 7.222 7.259 grid_collocate_task_list 107 9.7 6.957 7.044 6.957 7.044 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.682 6.942 init_scf_run 11 5.9 0.000 0.000 6.758 6.759 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.758 6.758 qs_ot_get_derivative 96 11.5 0.002 0.002 6.212 6.214 multiply_cannon_multrec 3932 15.4 1.847 1.901 6.087 6.135 hybrid_alltoall_any 4079 16.3 4.429 4.452 6.097 6.104 potential_pw2rs 107 12.3 0.033 0.034 5.979 5.979 make_images_data 3932 15.4 0.052 0.052 5.958 5.963 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.409 4.537 build_core_ppl_forces 11 5.9 4.153 4.259 4.153 4.259 build_core_hamiltonian_matrix 11 6.9 0.001 0.002 4.184 4.244 mp_alltoall_z22v 1081 15.6 4.035 4.105 4.035 4.105 dbcsr_mm_accdrv_process 8450 16.1 0.864 1.130 3.881 3.894 ot_diis_step 96 11.5 0.006 0.006 3.885 3.885 wfi_extrapolate 11 7.9 0.002 0.002 3.866 3.866 dbcsr_complete_redistribute 317 12.2 1.309 1.311 3.548 3.803 qs_create_task_list 11 7.9 0.000 0.000 3.514 3.582 generate_qs_task_list 11 8.9 1.500 1.519 3.514 3.582 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.421 3.422 apply_single 107 13.6 0.001 0.001 3.421 3.422 mp_waitall_1 55487 16.8 3.346 3.408 3.346 3.408 calculate_dm_sparse 107 9.5 0.001 0.001 3.210 3.235 qs_ot_get_p 107 10.4 0.001 0.001 3.208 3.210 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.195 3.195 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.830 2.835 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.817 2.817 multiply_cannon_sync_h2d 3932 15.4 2.763 2.813 2.763 2.813 jit_kernel_multiply 12 15.8 2.446 2.708 2.446 2.708 transfer_rs2pw 439 10.6 0.007 0.008 2.480 2.652 yz_to_x 546 14.1 0.425 0.429 2.492 2.533 pw_poisson_solve 107 10.3 0.003 0.003 2.461 2.461 calculate_first_density_matrix 1 7.0 0.000 0.000 2.447 2.447 cp_fm_cholesky_invert 11 10.9 2.444 2.444 2.444 2.444 x_to_yz 535 15.2 0.451 0.455 2.419 2.442 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.274 2.274 transfer_rs2pw_140 118 11.5 1.447 1.464 2.075 2.253 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.229 2.235 build_core_ppl 11 7.9 2.135 2.186 2.135 2.186 build_overlap_matrix_low 22 6.9 2.016 2.033 2.113 2.132 qs_ot_p2m_diag 44 11.0 0.078 0.080 2.099 2.101 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.065 2.066 pw_gpu_fg 546 14.1 2.007 2.009 2.007 2.009 build_kinetic_matrix_low 22 6.9 1.889 1.901 1.992 2.003 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.737 2.001 dbcsr_special_finalize 5898 15.4 0.037 0.038 1.912 1.926 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=95.488, 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=68.69200000000001, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.222, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.957, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.429, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.153, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.035, yerr=0.0 Running w64PBE.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/w64PBE_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.046 0.048 247.092 247.092 qs_mol_dyn_low 1 2.0 0.004 0.005 246.324 246.327 qs_forces 11 3.9 0.002 0.002 246.273 246.273 qs_energies 11 4.9 0.001 0.001 213.282 213.282 velocity_verlet 10 3.0 0.002 0.002 194.265 194.283 scf_env_do_scf 11 5.9 0.001 0.002 191.601 191.601 scf_env_do_scf_inner_loop 106 6.8 0.007 0.010 167.174 167.174 rebuild_ks_matrix 117 8.5 0.001 0.001 126.658 126.661 qs_ks_build_kohn_sham_matrix 117 9.5 0.022 0.022 126.657 126.660 qs_ks_update_qs_env 120 7.8 0.001 0.001 112.586 112.587 fft_wrap_pw1pw2 2000 12.9 0.046 0.047 70.289 70.298 qs_vxc_create 117 10.5 0.002 0.002 67.509 67.513 xc_vxc_pw_create 117 11.5 1.521 1.524 67.507 67.511 fft_wrap_pw1pw2_200 1298 14.3 0.009 0.009 66.607 66.609 qs_rho_update_rho_low 117 7.9 0.001 0.001 61.926 61.933 calculate_rho_elec 117 8.9 1.277 1.277 61.925 61.932 sum_up_and_integrate 117 10.5 0.005 0.005 44.693 44.731 integrate_v_rspace 117 11.5 0.221 0.222 44.497 44.535 grid_collocate_task_list 117 9.9 42.053 42.154 42.053 42.154 xc_rho_set_and_dset_create 117 12.5 0.946 0.948 39.556 39.580 xc_pw_derive 702 13.5 0.010 0.010 39.115 39.140 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.592 10.613 37.562 37.596 grid_integrate_task_list 117 12.5 33.215 33.248 33.215 33.248 pw_gpu_r3dc1d_3d_ps 947 14.5 9.602 9.615 32.668 32.694 xc_pw_divergence 117 12.5 0.006 0.006 26.026 26.049 init_scf_loop 14 6.8 0.001 0.001 24.359 24.360 mp_alltoall_z22v 2000 16.9 18.927 18.957 18.927 18.957 density_rs2pw 117 9.9 0.009 0.010 18.565 18.664 dbcsr_multiply_generic 2035 12.5 0.149 0.149 18.522 18.567 xc_functional_eval 117 13.5 0.002 0.002 18.297 18.310 pbe_lda_eval 117 14.5 18.295 18.308 18.295 18.308 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 17.873 18.112 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.868 14.869 qs_scf_new_mos 106 7.8 0.001 0.001 13.788 13.789 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.787 13.788 x_to_yz 1053 16.2 2.498 2.500 12.506 12.523 ot_scf_mini 106 9.8 0.003 0.003 12.351 12.352 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 12.061 12.062 potential_pw2rs 117 12.5 0.058 0.059 11.060 11.065 yz_to_x 947 15.5 1.826 1.830 10.745 10.756 multiply_cannon 2035 13.5 0.315 0.317 9.259 9.283 build_core_ppl_forces 11 5.9 8.987 9.190 8.987 9.190 init_scf_run 11 5.9 0.000 0.000 9.118 9.118 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.117 9.117 prepare_preconditioner 14 7.8 0.000 0.000 8.656 8.658 make_preconditioner 14 8.8 0.000 0.000 8.656 8.657 pw_gpu_sf 1053 16.2 8.412 8.423 8.412 8.423 multiply_cannon_loop 2035 14.5 0.247 0.247 8.207 8.228 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.835 7.902 make_m2s 4070 13.5 0.047 0.047 7.702 7.707 pw_gpu_fg 947 15.5 7.629 7.656 7.629 7.656 make_images 4070 14.5 1.038 1.038 7.515 7.521 ot_mini 106 10.8 0.001 0.001 7.481 7.483 wfi_extrapolate 11 7.9 0.001 0.002 7.084 7.084 pw_gpu_ffc 1053 16.2 6.032 6.047 6.032 6.047 build_overlap_matrix_low 22 6.9 5.739 5.743 5.822 5.825 build_kinetic_matrix_low 22 6.9 5.535 5.569 5.630 5.662 pw_poisson_solve 117 10.5 0.003 0.003 4.745 4.750 qs_ot_get_derivative 106 11.8 0.002 0.002 4.658 4.659 pw_gpu_cff 947 15.5 4.626 4.630 4.626 4.630 transfer_rs2pw 479 10.8 0.009 0.010 4.374 4.550 make_full_single_inverse 14 9.8 0.002 0.002 4.380 4.380 multiply_cannon_multrec 4070 15.5 1.779 1.792 4.349 4.358 pw_derive 1053 13.8 4.057 4.069 4.057 4.069 make_images_data 4070 15.5 0.056 0.056 4.034 4.040 hybrid_alltoall_any 4213 16.4 2.812 2.822 4.013 4.017 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.856 3.900 transfer_rs2pw_200 128 11.7 2.633 2.666 3.647 3.827 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.528 3.682 build_core_ppl 11 7.9 3.528 3.583 3.528 3.583 mp_waitall_1 57459 16.9 3.432 3.502 3.432 3.502 transfer_pw2rs 479 13.4 0.006 0.007 3.124 3.128 ot_diis_step 106 11.8 0.005 0.005 2.801 2.801 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.772 2.772 dbcsr_sym_matrix_vector_mult 1269 12.5 0.038 0.038 2.727 2.727 pw_copy 1755 13.0 2.684 2.688 2.684 2.688 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.675 2.677 gev_build_subspace 23 11.5 0.011 0.011 2.560 2.560 transfer_pw2rs_200 128 14.1 1.608 1.627 2.506 2.512 qs_create_task_list 11 7.9 0.000 0.000 2.488 2.506 generate_qs_task_list 11 8.9 1.402 1.410 2.488 2.506 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.401 2.410 apply_single 120 13.8 0.001 0.001 2.401 2.409 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.348 2.348 2.354 2.355 dbcsr_complete_redistribute 323 11.8 0.911 0.927 2.169 2.352 dbcsr_mm_accdrv_process 9388 16.2 0.476 0.631 2.303 2.310 calculate_dm_sparse 117 9.7 0.001 0.001 2.151 2.151 pw_poisson_set 118 11.5 0.004 0.005 2.113 2.118 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.056 2.058 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 2.006 2.008 pw_integral_ab_c1d_c1d_gs 117 11.5 1.855 1.858 1.880 1.883 multiply_cannon_sync_h2d 4070 15.5 1.779 1.798 1.779 1.798 qs_ot_get_p 120 10.5 0.001 0.001 1.778 1.781 pw_axpy 1170 12.0 1.600 1.603 1.600 1.603 dbcsr_special_finalize 6105 15.5 0.036 0.036 1.516 1.516 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.505 1.507 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.463 1.505 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.322 1.476 jit_kernel_multiply 13 15.1 1.300 1.448 1.300 1.448 dbcsr_merge_single_wm 4070 16.5 0.137 0.137 1.400 1.401 cp_fm_cholesky_invert 14 10.8 1.400 1.400 1.400 1.400 mp_sendrecv_dv 479 12.8 1.236 1.378 1.236 1.378 calculate_rho_core 11 7.9 0.169 0.169 1.311 1.378 dbcsr_dot 1125 12.2 1.194 1.200 1.269 1.284 multiply_cannon_metrocomm1 4070 15.5 0.012 0.012 1.243 1.275 calculate_first_density_matrix 1 7.0 0.000 0.000 1.205 1.205 transfer_dbcsr_to_fm 14 10.8 0.001 0.001 0.955 0.989 dbcsr_sort_data 4070 17.5 0.982 0.982 0.982 0.982 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.956 0.956 dbcsr_finalize 4628 13.9 0.063 0.063 0.917 0.947 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.748 0.899 qs_ot_p2m_diag 19 11.0 0.037 0.037 0.855 0.855 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.835 0.837 dbcsr_merge_all 4098 15.1 0.183 0.185 0.805 0.833 dbcsr_copy 7812 13.3 0.202 0.202 0.829 0.831 build_core_ppnl_forces 11 5.9 0.813 0.821 0.813 0.821 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.795 0.797 calculate_ptrace_kp 234 9.5 0.001 0.001 0.795 0.796 mp_alltoall_d11v 1899 13.8 0.773 0.783 0.773 0.783 grid_create_task_list 11 9.9 0.764 0.766 0.764 0.766 mp_sum_d 3821 11.6 0.497 0.744 0.497 0.744 cp_fm_cholesky_decompose 28 10.5 0.707 0.742 0.707 0.742 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.728 0.728 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.696 0.701 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.693 0.694 cp_fm_diag_elpa_base 19 14.0 0.683 0.685 0.693 0.693 qs_init_subsys 1 2.0 0.001 0.001 0.673 0.673 make_images_pack 4070 15.5 0.652 0.658 0.667 0.673 qs_env_setup 1 3.0 0.000 0.000 0.665 0.666 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.664 0.666 pw_env_rebuild 1 5.0 0.000 0.000 0.664 0.666 cp_fm_uplo_to_full 47 13.4 0.497 0.656 0.497 0.656 pw_grid_setup 4 6.0 0.000 0.000 0.638 0.640 pw_grid_setup_internal 4 7.0 0.008 0.008 0.628 0.629 dbcsr_copy_into_existing 22 7.9 0.570 0.571 0.570 0.572 make_basis_sm 14 9.3 0.001 0.001 0.571 0.572 transfer_rs2pw_70 117 11.9 0.392 0.393 0.565 0.569 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.562 0.562 acc_transpose_blocks 4070 15.5 0.024 0.024 0.535 0.536 calculate_ecore_overlap 22 5.9 0.001 0.001 0.273 0.534 pw_zero 585 13.0 0.533 0.533 0.533 0.533 dbcsr_mm_accdrv_process_sort 9388 17.2 0.527 0.528 0.527 0.528 pw_grid_sort 4 8.0 0.376 0.376 0.507 0.507 transfer_pw2rs_70 117 14.5 0.311 0.312 0.479 0.481 dbcsr_sort_indices 10929 16.5 0.444 0.445 0.444 0.445 parallel_gemm_fm_cosma 96 8.9 0.423 0.425 0.423 0.425 compute_matrix_w 11 5.9 0.000 0.000 0.415 0.416 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.415 0.416 reorthogonalize_vectors 10 9.0 0.000 0.000 0.404 0.405 ot_scf_init 14 7.8 0.002 0.002 0.399 0.401 dbcsr_data_copy_aa2 2343 15.5 0.392 0.397 0.392 0.397 mp_sum_l 6134 13.5 0.361 0.384 0.361 0.384 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.237 0.238 0.359 0.363 mp_alltoall_i22 633 13.6 0.206 0.358 0.206 0.358 dbcsr_desymmetrize_deep 143 11.8 0.092 0.095 0.341 0.342 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.338 0.338 dbcsr_add_d 1795 13.1 0.003 0.003 0.330 0.332 dbcsr_add_anytype 1795 14.1 0.176 0.178 0.327 0.328 integrate_v_core_rspace 11 7.9 0.070 0.070 0.320 0.326 setup_rec_index_2d 4070 14.5 0.308 0.311 0.308 0.311 distribute_tasks 11 9.9 0.307 0.308 0.307 0.308 pw_scale 468 12.0 0.300 0.302 0.300 0.302 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.267 0.270 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.264 0.268 dbcsr_make_untransposed_blocks 2481 13.4 0.249 0.255 0.261 0.268 dbcsr_mm_multrec_finalize 2035 17.5 0.023 0.023 0.262 0.266 pw_multiply_with 117 11.5 0.252 0.253 0.252 0.253 build_core_ppnl 11 7.9 0.242 0.247 0.242 0.247 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=247.092, yerr=0.0 Plot: name="w64PBE_timings_6cpu_1gpu", title="Timings of w64PBE with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="rest", label="rest", y=124.01, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.053, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.215, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.927, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=18.295, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.592, 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 0.208 1036.308 1036.308 qs_mol_dyn_low 1 2.0 0.004 0.004 1033.843 1033.848 qs_forces 11 3.9 0.002 0.002 1033.791 1033.791 qs_energies 11 4.9 0.001 0.001 929.580 929.580 scf_env_do_scf 11 5.9 0.001 0.002 889.902 889.902 velocity_verlet 10 3.0 0.002 0.002 824.395 824.413 scf_env_do_scf_inner_loop 106 6.8 0.006 0.010 799.299 799.299 rebuild_ks_matrix 117 8.5 0.001 0.001 746.654 746.658 qs_ks_build_kohn_sham_matrix 117 9.5 0.024 0.024 746.653 746.658 qs_ks_update_qs_env 119 7.8 0.001 0.001 657.863 657.869 qs_vxc_create 117 10.5 0.003 0.003 501.634 501.652 xc_vxc_pw_create 117 11.5 4.852 4.872 501.632 501.649 fft_wrap_pw1pw2 3053 12.6 0.070 0.072 442.684 442.876 fft_wrap_pw1pw2_400 1649 13.9 0.012 0.012 424.539 424.598 xc_rho_set_and_dset_create 117 12.5 6.150 6.156 370.242 370.657 xc_functional_eval 234 13.5 0.004 0.004 265.473 265.898 libxc_spin_unpolarized_eval 234 14.5 265.463 265.888 265.470 265.894 qs_rho_update_rho_low 117 7.9 0.001 0.001 230.993 230.997 calculate_rho_elec 234 8.9 7.080 7.088 230.991 230.996 pw_gpu_c1dr3d_3d_ps 1521 15.1 124.959 125.063 221.729 221.800 pw_gpu_r3dc1d_3d_ps 1532 14.1 126.514 126.749 220.865 220.984 xc_pw_derive 702 13.5 0.011 0.011 190.024 190.310 sum_up_and_integrate 117 10.5 0.008 0.008 189.999 190.298 integrate_v_rspace 234 11.5 0.444 0.444 189.140 189.437 density_rs2pw 234 9.9 0.021 0.022 169.275 169.569 xc_pw_divergence 117 12.5 0.007 0.007 125.133 125.400 potential_pw2rs 234 12.5 0.288 0.291 99.976 100.051 init_scf_loop 13 6.8 0.001 0.001 90.536 90.536 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 89.587 89.587 grid_integrate_task_list 234 12.5 88.719 88.942 88.719 88.942 mp_alltoall_z22v 3053 16.6 75.663 76.342 75.663 76.342 grid_collocate_task_list 234 9.9 54.450 54.810 54.450 54.810 yz_to_x 1532 15.1 7.655 7.660 46.485 46.898 x_to_yz 1521 16.1 9.112 9.127 45.946 46.193 transfer_rs2pw 947 10.9 0.020 0.020 37.199 37.591 transfer_rs2pw_400 245 11.8 26.344 26.798 32.554 32.885 pw_gpu_sf 1521 16.1 30.911 30.940 30.911 30.940 transfer_pw2rs 947 13.5 0.016 0.016 30.583 30.586 pw_gpu_fg 1532 15.1 30.435 30.506 30.435 30.506 transfer_pw2rs_400 245 14.3 21.607 21.993 27.236 27.280 init_scf_run 11 5.9 0.000 0.000 25.151 25.151 scf_env_initial_rho_setup 11 6.9 0.000 0.001 25.151 25.151 wfi_extrapolate 11 7.9 0.002 0.002 21.443 21.443 pw_gpu_ffc 1521 16.1 19.884 19.928 19.884 19.928 dbcsr_multiply_generic 2100 12.6 0.151 0.153 19.073 19.391 pw_poisson_solve 117 10.5 0.003 0.004 17.991 18.038 pw_gpu_cff 1532 15.1 17.271 17.283 17.271 17.283 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 14.390 14.612 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.253 14.385 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 14.022 14.022 qs_scf_new_mos 106 7.8 0.001 0.001 13.994 14.003 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.993 14.002 ot_scf_mini 106 9.8 0.003 0.003 12.561 12.564 pw_derive 1053 13.8 12.120 12.145 12.120 12.145 mp_waitall_1 59747 17.0 9.193 9.538 9.193 9.538 multiply_cannon 2100 13.6 0.320 0.326 9.355 9.359 pw_copy 2223 13.1 9.114 9.149 9.114 9.149 pw_integral_ab_c1d_c1d_gs 117 11.5 8.456 8.665 8.920 8.927 prepare_preconditioner 13 7.8 0.000 0.000 8.517 8.523 make_preconditioner 13 8.8 0.000 0.000 8.517 8.523 mp_sendrecv_dv 947 12.9 7.509 8.342 7.509 8.342 multiply_cannon_loop 2100 14.6 0.256 0.257 8.281 8.304 make_m2s 4200 13.6 0.046 0.046 7.676 7.695 ot_mini 106 10.8 0.001 0.001 7.572 7.575 make_images 4200 14.6 1.034 1.045 7.488 7.510 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.218 7.229 build_core_ppl_forces 11 5.9 6.628 6.797 6.628 6.797 pw_poisson_set 118 11.5 0.006 0.006 6.746 6.794 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.400 6.446 pw_axpy 1638 11.7 5.915 5.924 5.915 5.924 calculate_rho_core 11 7.9 0.451 0.452 5.147 5.195 build_overlap_matrix_low 22 6.9 4.942 4.990 5.018 5.066 build_kinetic_matrix_low 22 6.9 4.798 4.813 4.886 4.902 qs_ot_get_derivative 106 11.8 0.002 0.002 4.727 4.730 multiply_cannon_multrec 4200 15.6 1.825 1.868 4.400 4.437 make_full_single_inverse 13 9.8 0.002 0.002 4.165 4.166 hybrid_alltoall_any 4338 16.5 2.784 2.802 4.012 4.039 make_images_data 4200 15.6 0.058 0.058 4.008 4.033 transfer_rs2pw_140 234 11.9 2.863 2.879 3.917 3.988 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.589 3.732 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.920 2.932 ot_diis_step 106 11.8 0.006 0.006 2.824 2.824 transfer_pw2rs_140 234 14.5 1.705 1.710 2.702 2.742 build_core_ppl 11 7.9 2.682 2.720 2.682 2.720 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.640 2.641 dbcsr_sym_matrix_vector_mult 1206 12.5 0.036 0.036 2.599 2.600 dbcsr_complete_redistribute 312 11.8 0.988 0.989 2.291 2.443 gev_build_subspace 22 11.5 0.011 0.011 2.436 2.436 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.385 2.393 apply_single 119 13.8 0.001 0.001 2.385 2.392 dbcsr_mm_accdrv_process 9484 16.3 0.670 0.718 2.312 2.318 mp_sum_d 3883 11.6 1.537 2.300 1.537 2.300 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.236 2.251 2.242 2.257 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.187 2.191 qs_init_subsys 1 2.0 0.001 0.001 2.167 2.167 qs_env_setup 1 3.0 0.000 0.000 2.157 2.159 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.157 2.158 pw_env_rebuild 1 5.0 0.000 0.000 2.157 2.158 pw_zero 702 12.6 2.148 2.158 2.148 2.158 calculate_dm_sparse 117 9.7 0.001 0.001 2.149 2.156 pw_grid_setup 4 6.0 0.000 0.000 2.091 2.093 pw_grid_setup_internal 4 7.0 0.022 0.022 2.059 2.060 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.965 1.967 qs_create_task_list 11 7.9 0.000 0.000 1.828 1.888 generate_qs_task_list 11 8.9 0.945 0.955 1.828 1.887 qs_ot_get_p 119 10.6 0.001 0.001 1.860 1.869 multiply_cannon_sync_h2d 4200 15.6 1.755 1.781 1.755 1.781 pw_grid_sort 4 8.0 1.253 1.260 1.702 1.716 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.667 1.686 dbcsr_special_finalize 6300 15.6 0.037 0.037 1.509 1.513 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.331 1.474 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.471 1.471 dbcsr_merge_single_wm 4200 16.6 0.135 0.138 1.390 1.393 integrate_v_core_rspace 11 7.9 0.155 0.155 1.374 1.374 multiply_cannon_metrocomm1 4200 15.6 0.013 0.013 1.274 1.311 cp_fm_cholesky_invert 13 10.8 1.296 1.296 1.296 1.296 dbcsr_dot 1134 12.2 1.200 1.202 1.272 1.276 calculate_first_density_matrix 1 7.0 0.000 0.000 1.189 1.189 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.175 1.188 mp_sum_l 6329 13.5 0.850 1.176 0.850 1.176 jit_kernel_multiply 12 15.1 1.100 1.150 1.100 1.150 pw_scale 585 11.9 1.095 1.098 1.095 1.098 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1036.308, 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=354.99, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=265.463, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=126.514, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=124.959, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.719, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=75.663, 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 0.031 0.033 1009.979 1009.979 qs_energies 1 2.0 0.001 0.001 1008.463 1008.485 scf_env_do_scf 1 3.0 0.000 0.000 974.805 974.805 scf_env_do_scf_inner_loop 10 4.0 0.005 0.005 974.804 974.804 qs_scf_new_mos_kp 10 5.0 0.000 0.000 972.002 972.080 do_general_diag_kp 10 6.0 0.355 0.372 972.002 972.080 kpoint_operator_start 90000 7.0 0.378 0.379 675.558 675.622 kpoint_operator_launch 180000 8.0 0.577 0.593 675.117 675.176 kpoint_operator_densify 180000 9.0 1.687 1.709 638.523 639.916 rskp_transform 189000 9.7 416.888 495.031 416.888 495.031 dbcsr_desymmetrize_deep 756000 10.2 13.689 13.976 148.098 226.006 mp_alltoall_i22 1314000 11.2 105.254 194.307 105.254 194.307 kpoint_density_transform 10 7.0 0.772 0.787 138.819 138.825 dbcsr_complete_redistribute 558000 10.2 27.729 28.955 120.399 131.242 copy_dbcsr_to_fm 378000 9.7 4.338 4.378 129.069 130.273 cp_cfm_geeig 45000 7.0 0.464 0.464 102.629 103.155 cp_cfm_heevd 45000 8.0 0.090 0.093 77.545 77.969 cp_cfm_heevd_base 45000 9.0 77.455 77.876 77.455 77.876 transform_dmat 90000 8.0 62.165 73.406 62.165 73.406 copy_fm_to_dbcsr 180000 8.0 1.113 1.117 50.889 62.455 cp_fm_start_copy_general 558000 8.5 20.236 22.714 57.381 58.902 kpoint_density_matrices 10 7.0 0.481 0.489 37.050 37.059 parallel_gemm_fm_cosma 180000 8.0 36.379 36.393 36.379 36.393 wfs_update 1 3.0 0.191 0.194 32.581 32.603 dbcsr_finalize 1321252 11.2 5.733 5.740 31.667 31.883 mp_alltoall_d11v 3942000 11.8 30.177 31.409 30.177 31.409 mp_bcast_iv 2232001 9.5 13.868 25.490 13.868 25.490 hybrid_alltoall_any 756000 11.2 2.772 2.773 19.840 20.762 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="ZnO", label="ZnO", y=1009.979, 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=311.8380000000001, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="rskp_transform", label="rskp_transform", y=416.888, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="mp_alltoall_i22", label="mp_alltoall_i22", y=105.254, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="cp_cfm_heevd_base", label="cp_cfm_heevd_base", y=77.455, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="transform_dmat", label="transform_dmat", y=62.165, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="parallel_gemm_fm_cosma", label="parallel_gemm_fm_cosma", y=36.379, 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 0.023 113.150 113.150 qs_energies 1 2.0 0.000 0.000 112.810 112.812 mp2_main 1 3.0 0.000 0.000 105.915 105.917 mp2_gpw_main 1 4.0 0.000 0.000 104.165 104.167 rpa_ri_compute_en 1 5.0 0.000 0.000 95.803 95.809 rpa_num_int 1 6.0 0.001 0.001 95.786 95.789 dbt_total 2336 9.6 0.022 0.022 76.526 76.526 compute_mat_P_omega 1 7.0 0.002 0.002 72.793 72.793 compute_mat_P_omega_contract 10 8.0 5.521 5.610 72.409 72.425 dbt_contract 787 11.0 0.050 0.050 49.817 49.818 dbt_tas_total 1149 12.2 0.151 0.153 38.071 38.071 dbt_tas_multiply 807 12.1 0.003 0.004 37.358 37.359 dbt_tas_dbm 807 14.1 0.006 0.007 28.813 28.813 dbt_copy 1107 10.7 0.070 0.071 27.289 27.639 dbm_multiply 807 16.1 27.310 27.535 27.310 27.535 compute_mat_P_omega_calc_M_occ 250 9.0 5.553 5.638 25.529 25.529 dbt_tas_mm_1N 524 15.1 0.003 0.003 18.612 18.891 dbt_reshape 594 11.8 7.468 7.723 18.158 18.352 compute_QP_energies 1 7.0 0.000 0.000 16.229 16.229 compute_self_energy_cubic_gw 1 8.0 0.127 0.132 16.229 16.229 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.979 15.980 dbt_tas_reserve_blocks_index 3266 14.3 0.728 0.735 11.168 11.196 dbm_reserve_blocks 3634 15.3 10.753 10.771 10.753 10.771 dbt_crop 1042 12.0 7.194 7.361 9.592 9.810 dbt_reserve_blocks_index 2347 13.0 0.351 0.354 9.277 9.360 dbt_reserve_blocks_index_array 2289 12.1 0.012 0.012 9.064 9.126 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 9.057 9.057 mp_waitall_2 2656 15.9 8.853 8.914 8.853 8.914 mp2_ri_gpw_compute_in 1 5.0 0.001 0.002 8.347 8.347 dbt_communicate_buffer 594 12.8 0.013 0.013 7.982 8.036 dbt_tas_mm_2 251 15.0 0.003 0.003 7.678 7.678 contract_cubic_gw 21 9.0 0.000 0.000 7.381 7.381 scf_env_do_scf 1 3.0 0.000 0.000 6.326 6.326 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.326 6.326 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.796 5.823 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.693 5.703 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.847 4.893 dbt_tas_copy 511 11.5 2.652 2.712 4.690 4.794 multiply_cannon 30 9.1 0.011 0.017 4.637 4.686 multiply_cannon_loop 30 10.1 0.004 0.004 4.572 4.627 multiply_cannon_multrec 60 11.1 0.287 0.296 3.945 3.977 get_2c_integrals 1 6.0 0.000 0.000 3.752 3.753 trace_sigma_gw 21 9.0 0.554 0.600 3.731 3.731 mp_sync 8688 11.6 3.209 3.654 3.209 3.654 dbcsr_mm_accdrv_process 328 12.3 0.022 0.023 3.358 3.380 jit_kernel_multiply 17 11.6 3.329 3.351 3.329 3.351 qs_scf_new_mos 17 5.0 0.000 0.000 3.275 3.308 compute_2c_integrals 1 7.0 0.000 0.000 2.966 2.966 dbt_split_copyback 70 10.6 1.323 1.333 2.926 2.965 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.234 0.239 2.379 2.542 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.524 2.525 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.519 2.520 convert_to_new_pgrid 2421 14.1 0.037 0.037 2.494 2.500 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.487 2.488 rebuild_ks_matrix 17 6.0 0.000 0.000 2.480 2.481 dbm_copy 1614 15.1 2.458 2.464 2.458 2.464 fill_fm_L_from_L_loc_non_block 1 8.0 0.000 0.000 2.429 2.440 build_3c_integrals 5 6.0 1.542 1.563 2.205 2.368 fill_fm_L_from_L_loc_non_block 1 9.0 2.315 2.325 2.315 2.325 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=113.15, 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=51.57200000000001, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=27.31, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.753, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=8.853, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=7.468, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=7.194, 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 0.030 0.032 215.860 215.861 qs_forces 1 2.0 0.000 0.000 215.373 215.373 rebuild_ks_matrix 7 6.6 0.000 0.000 211.253 211.253 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 211.253 211.253 hfx_ks_matrix 7 8.6 0.000 0.000 207.200 207.205 dbt_total 849 11.0 0.010 0.010 153.928 153.928 hfx_ri_update_ks 7 9.6 0.000 0.000 111.652 111.652 hfx_ri_update_ks_Pmat 7 10.6 23.176 23.212 111.647 111.647 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 108.523 108.523 qs_energies 1 3.0 0.000 0.000 106.810 106.811 scf_env_do_scf 1 4.0 0.000 0.000 104.824 104.824 qs_ks_update_qs_env 8 6.0 0.000 0.000 102.737 102.737 hfx_ri_update_forces 1 7.0 1.503 1.571 95.546 95.550 dbt_contract 207 12.4 0.053 0.054 87.723 87.724 dbt_tas_total 369 13.4 0.084 0.085 72.076 72.076 dbt_tas_multiply 216 13.5 0.001 0.001 68.973 68.973 dbt_copy 423 11.8 0.047 0.047 60.883 61.438 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 56.609 56.609 hfx_ri_forces_Pmat_3c 1 8.0 4.048 4.062 54.541 54.641 dbt_tas_dbm 216 15.5 0.002 0.002 53.525 53.525 dbm_multiply 216 17.5 50.361 50.912 50.361 50.912 init_scf_loop 2 5.0 0.000 0.000 48.213 48.213 dbt_reshape 175 13.2 21.223 21.545 47.167 47.655 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 32.256 32.256 precalc_derivatives 1 8.0 2.041 2.067 32.230 32.233 mp_waitall_2 1022 16.5 24.448 24.464 24.448 24.464 dbt_tas_mm_2 91 16.5 0.001 0.001 22.125 22.125 dbt_communicate_buffer 175 14.2 0.005 0.005 19.946 19.988 dbt_crop 372 13.7 14.495 14.619 18.673 18.709 dbt_tas_reserve_blocks_index 1323 15.4 1.902 1.910 18.542 18.641 dbm_reserve_blocks 1491 16.3 17.319 17.418 17.319 17.418 build_3c_derivatives 3 9.0 2.905 3.124 17.077 17.078 dbt_tas_mm_3T 77 17.1 0.001 0.001 16.812 16.908 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 16.686 16.686 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 16.111 16.111 dbt_reserve_blocks_index 889 14.5 0.704 0.717 15.636 15.668 dbt_reserve_blocks_index_array 859 13.5 0.008 0.008 15.333 15.372 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 14.968 14.968 dbt_tas_mm_3N 37 15.4 0.000 0.000 12.021 12.359 mp_sync 2901 12.8 7.447 8.509 7.447 8.509 dbt_tas_copy 248 12.5 4.500 4.504 7.852 7.904 dbt_tas_replicate 168 15.1 2.587 2.604 5.830 5.834 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.577 5.577 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.822 4.822 dbt_tas_communicate_buffer 336 16.2 0.006 0.006 4.522 4.549 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.701 1.714 4.530 4.542 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=215.86, 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=79.33300000000003, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=50.361, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=24.448, 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=23.176, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=21.223, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=17.319, yerr=0.0 Running RI-MP2_ammonia.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-MP2_ammonia_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.013 105.347 105.347 qs_energies 1 2.0 0.000 0.000 105.149 105.149 mp2_main 1 3.0 0.000 0.000 97.831 97.831 mp2_gpw_main 1 4.0 0.001 0.001 97.334 97.334 mp2_ri_gpw_compute_in 1 5.0 0.588 0.593 52.519 52.536 mp2_ri_gpw_compute_en 1 5.0 0.099 0.100 44.750 44.767 mp2_ri_gpw_compute_in_loop 1 6.0 0.014 0.014 44.005 44.017 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.999 13.011 41.958 41.959 dbcsr_multiply_generic 2666 8.0 0.169 0.169 23.080 23.270 ao_to_mo_and_store_B_mult_1 1328 7.0 0.015 0.015 22.141 22.331 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.756 0.763 16.520 16.557 mp2_eri_3c_integrate_gpw 1328 7.0 0.018 0.019 16.062 16.246 local_gemm 1040 8.0 15.764 15.807 15.764 15.807 make_m2s 5332 9.0 0.060 0.062 13.213 13.290 make_images 5332 10.0 2.322 2.323 13.020 13.098 multiply_cannon 2666 9.0 0.424 0.424 9.174 9.435 hybrid_alltoall_any 6683 11.6 8.783 8.875 9.067 9.161 make_images_data 5332 11.0 0.073 0.074 8.984 9.075 multiply_cannon_loop 2666 10.0 0.206 0.206 7.984 8.239 get_2c_integrals 1 6.0 0.005 0.005 7.912 7.924 integrate_v_rspace 1338 8.0 1.057 1.065 7.828 7.854 fft_wrap_pw1pw2 26668 10.4 0.147 0.148 7.555 7.724 collocate_function 1328 8.0 5.217 5.265 7.162 7.330 compute_2c_integrals 1 7.0 0.006 0.008 7.313 7.315 compute_2c_integrals_loop_lm 1 8.0 0.014 0.024 7.026 7.135 mp2_eri_2c_integrate_gpw 1 9.0 2.209 2.250 7.012 7.130 scf_env_do_scf 1 3.0 0.000 0.000 6.426 6.427 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.425 6.427 mp2_ri_gpw_compute_en_comm 221 7.0 1.070 1.079 5.906 5.917 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.690 3.702 5.557 5.571 grid_integrate_task_list 1338 9.0 5.430 5.451 5.430 5.451 mp2_ri_gpw_compute_en_ener 1040 7.0 5.373 5.388 5.373 5.388 qs_scf_new_mos 10 5.0 0.000 0.000 4.733 4.738 fft_wrap_pw1pw2_20 10647 11.4 0.024 0.026 4.356 4.530 multiply_cannon_multrec 2676 11.0 2.004 2.171 4.171 4.360 pw_gpu_r3dc1d_3d 13282 12.2 3.686 3.884 3.686 3.884 mp_sendrecv_dm3 442 8.0 3.789 3.790 3.789 3.790 eigensolver 11 5.8 0.001 0.002 3.448 3.449 potential_pw2rs 2666 10.0 0.105 0.107 2.690 2.734 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.714 2.714 cp_fm_diag_elpa_base 11 7.8 2.622 2.641 2.712 2.712 pw_gpu_c1dr3d_3d 13280 12.7 2.612 2.637 2.612 2.637 replicate_iaK_2intgroup 1 6.0 2.238 2.238 2.381 2.382 copy_dbcsr_to_fm 1351 8.0 0.036 0.037 2.314 2.340 collocate_single_gaussian 1328 10.0 0.104 0.108 2.288 2.294 fft_wrap_pw1pw2_10 15957 11.5 0.022 0.023 2.242 2.244 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.176 2.235 fill_local_i_aL 884 7.5 2.208 2.209 2.208 2.209 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=105.347, 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=56.998, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=15.764, 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=12.999, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.783, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.43, 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=5.373, 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 0.083 0.083 189.459 189.459 qs_energies 1 2.0 0.000 0.000 188.271 188.271 scf_env_do_scf 1 3.0 0.000 0.000 174.382 174.382 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 174.382 174.382 qs_ks_update_qs_env 15 5.0 0.000 0.000 85.368 85.408 rebuild_ks_matrix 15 6.0 0.000 0.000 85.159 85.199 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 85.159 85.199 qs_scf_new_mos 15 5.0 0.000 0.000 56.914 57.000 fft_wrap_pw1pw2 1056 10.6 0.027 0.028 53.700 53.710 eigensolver 15 6.0 0.002 0.002 46.852 46.947 sum_up_and_integrate 15 8.0 0.001 0.001 41.802 41.858 integrate_v_rspace 15 9.0 0.047 0.048 41.777 41.832 qs_vxc_create 15 8.0 0.112 0.125 41.804 41.826 grid_integrate_task_list 15 10.0 34.108 34.147 34.108 34.147 calculate_dispersion_nonloc 15 9.0 1.279 1.283 32.951 32.953 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.464 29.467 calculate_rho_elec 16 6.0 0.192 0.193 29.464 29.467 cp_fm_diag_elpa 15 7.0 0.000 0.000 28.503 28.508 cp_fm_diag_elpa_base 15 8.0 26.727 27.285 28.498 28.498 pw_gpu_c1dr3d_3d_ps 555 12.6 5.535 5.547 27.445 27.479 fft_wrap_pw1pw2_150 735 11.8 0.005 0.005 27.308 27.310 pw_gpu_r3dc1d_3d_ps 501 12.5 5.433 5.837 26.220 26.243 grid_collocate_task_list 16 7.0 17.347 17.384 17.347 17.384 cp_fm_cholesky_restore 45 7.0 16.470 17.179 16.470 17.179 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 13.686 13.755 vdW_theta_forward 15 10.0 0.603 0.603 12.261 12.264 density_rs2pw 16 7.0 0.002 0.002 11.917 11.957 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.520 10.520 vdW_theta_inverse 15 10.0 0.423 0.424 9.882 9.886 mp_alltoall_z22v 1056 14.6 9.296 9.708 9.296 9.708 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 9.229 9.232 pw_gpu_ffc 555 13.6 9.054 9.082 9.054 9.082 pw_gpu_cff 501 13.5 8.747 8.780 8.747 8.780 xc_vxc_pw_create 15 9.0 0.191 0.192 8.741 8.747 potential_pw2rs 15 10.0 0.007 0.007 7.621 7.637 copy_dbcsr_to_fm 16 5.9 0.001 0.001 6.982 7.014 pw_gpu_sf 555 13.6 6.949 6.962 6.949 6.962 pw_gpu_fg 501 13.5 6.677 6.687 6.677 6.687 x_to_yz 555 13.6 1.005 1.010 5.874 5.938 dbcsr_complete_redistribute 46 8.3 1.715 1.736 5.854 5.928 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.711 5.714 yz_to_x 501 13.5 0.875 0.879 5.303 5.641 build_core_ppnl 1 5.0 5.071 5.122 5.071 5.122 xc_rho_set_and_dset_create 15 10.0 0.134 0.135 5.116 5.120 xc_pw_derive 90 11.0 0.001 0.001 5.079 5.090 cp_fm_uplo_to_full 30 8.0 3.646 4.813 3.646 4.813 gspace_mixing 14 5.0 0.136 0.136 4.187 4.187 fft_wrap_pw1pw2_70 31 10.5 0.000 0.000 3.828 3.894 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=189.459, 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=85.51100000000001, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.108, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=26.727, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.347, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=16.47, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=9.296, 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 2.238 2.273 167.061 167.062 qs_energies 1 2.0 0.000 0.000 164.692 164.693 ls_scf 1 3.0 0.000 0.000 156.981 156.982 ls_scf_main 1 4.0 0.001 0.001 145.334 145.334 density_matrix_trs4 5 5.0 0.004 0.004 116.369 116.416 dbcsr_multiply_generic 95 6.2 0.168 0.168 100.409 100.479 multiply_cannon 95 7.2 1.876 1.907 70.321 70.840 multiply_cannon_loop 95 8.2 0.173 0.173 58.533 59.049 multiply_cannon_multrec 190 9.2 44.593 44.787 49.941 50.141 ls_scf_dm_to_ks 5 5.0 0.000 0.000 27.052 27.100 make_m2s 190 7.2 0.015 0.015 25.613 25.615 make_images 190 8.2 5.705 5.823 25.049 25.050 matrix_ls_to_qs 5 6.0 0.000 0.000 18.063 18.082 dbcsr_complete_redistribute 11 7.5 10.909 10.972 15.353 15.355 matrix_decluster 5 7.0 0.000 0.000 13.981 13.983 arnoldi_extremal 6 6.2 0.000 0.000 11.938 11.939 arnoldi_normal_ev 6 7.2 0.005 0.005 11.938 11.939 build_subspace 12 8.2 0.033 0.033 11.703 11.703 qs_ks_update_qs_env 6 6.2 0.000 0.000 10.819 10.847 make_images_data 190 9.2 0.006 0.006 10.712 10.788 dbcsr_matrix_vector_mult 310 9.0 0.080 0.080 10.536 10.559 rebuild_ks_matrix 6 7.2 0.000 0.000 10.501 10.502 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.500 10.502 hybrid_alltoall_any 201 10.0 6.867 7.132 10.315 10.394 build_dftb_coulomb 6 9.2 0.835 0.838 10.196 10.197 dbcsr_matrix_vector_mult_local 310 10.0 10.001 10.022 10.004 10.027 ls_scf_init_scf 1 4.0 0.000 0.000 9.946 9.946 tb_ewald_overlap 6 10.2 9.071 9.169 9.071 9.169 calculate_norms 380 9.2 7.927 8.194 7.927 8.194 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.077 8.081 dbcsr_finalize 277 7.6 0.090 0.092 7.844 8.024 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.648 7.648 dbcsr_merge_all 247 8.6 1.644 1.829 7.220 7.408 matrix_sqrt_Newton_Schulz 1 6.0 0.001 0.001 7.333 7.334 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.992 7.069 build_neighbor_lists_sab_tbe 1 5.0 6.798 6.873 6.798 6.873 setup_rec_index_2d 190 8.2 5.308 5.346 5.308 5.346 dbcsr_copy 443 8.0 0.959 0.992 5.053 5.069 dbcsr_special_finalize 285 9.2 0.005 0.005 4.868 4.885 dbcsr_add_d 130 6.0 0.001 0.001 4.646 4.838 dbcsr_add_anytype 130 7.0 1.932 1.941 4.646 4.837 dbcsr_sort_indices 643 10.1 4.647 4.649 4.647 4.649 dbcsr_data_new 3509 9.3 4.529 4.544 4.529 4.544 dbcsr_dot 66 6.3 4.004 4.041 4.363 4.512 dbcsr_mm_accdrv_process 8119 10.0 0.491 0.493 4.288 4.296 dbcsr_copy_into_existing 5 8.0 4.081 4.098 4.081 4.098 mp_waitall_1 2666 10.6 3.887 4.026 3.887 4.026 dbcsr_mm_accdrv_process_sort 8119 11.0 3.797 3.806 3.797 3.806 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.615 3.618 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.615 3.618 tree_to_linear_d 11 10.5 3.588 3.594 3.588 3.594 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.585 3.588 dbcsr_mm_accdrv_init 95 11.2 0.309 0.326 3.585 3.588 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=167.061, 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=84.56, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=44.593, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=10.909, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=10.001, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.071, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.927, 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 0.005 0.006 51.019 51.019 lib_test 1 2.0 0.000 0.000 51.009 51.012 dbcsr_run_tests 3 3.0 0.000 0.001 51.008 51.011 test_multiplies_multiproc 3 4.0 0.001 0.001 39.719 39.779 dbcsr_multiply_generic 9 5.0 0.002 0.002 30.775 30.783 multiply_cannon 9 6.0 0.148 0.273 20.359 20.923 multiply_cannon_loop 9 7.0 0.003 0.003 18.762 19.056 multiply_cannon_multrec 18 8.0 10.093 10.396 17.550 17.856 dbcsr_make_random_matrix 9 4.0 7.813 7.853 11.142 11.201 dbcsr_finalize 27 5.7 0.001 0.001 7.661 7.715 dbcsr_merge_all 18 6.5 3.844 3.874 7.541 7.588 dbcsr_mm_accdrv_process 8199 9.0 1.336 1.454 7.229 7.233 dbcsr_redistribute 9 5.0 3.745 3.766 6.242 6.250 make_m2s 18 6.0 0.001 0.001 5.267 5.277 make_images 18 7.0 0.374 0.376 5.228 5.237 dbcsr_mm_accdrv_process_sort 8199 10.0 4.909 4.918 4.909 4.918 make_images_data 18 8.0 0.001 0.001 3.100 3.103 hybrid_alltoall_any 18 9.0 2.548 2.560 3.056 3.059 mp_alltoall_d11v 27 6.0 2.213 2.215 2.213 2.215 tree_to_linear_d 9 7.0 1.895 1.902 1.895 1.902 dbcsr_data_copy_aa2 18 7.5 1.661 1.670 1.661 1.670 dbcsr_data_release 507 7.7 1.507 1.517 1.507 1.517 dbcsr_data_new 354 7.4 1.013 1.144 1.013 1.144 jit_kernel_multiply 5 10.0 0.984 1.106 0.984 1.106 mp_sum_l 61 4.9 0.557 1.078 0.557 1.078 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.557 1.077 dbcsr_checksum 6 5.0 1.050 1.052 1.062 1.062 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=51.019, 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=20.615, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=10.093, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.813, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.909, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.844, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.745, 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 0.045 214.228 214.228 qs_mol_dyn_low 1 2.0 0.004 0.005 212.584 212.620 qs_forces 6 3.8 0.001 0.001 132.252 132.252 qs_energies 6 4.8 0.001 0.001 124.695 124.695 scf_env_do_scf 6 5.8 0.000 0.000 117.561 117.561 scf_env_do_scf_inner_loop 113 6.2 0.006 0.009 110.098 110.098 velocity_verlet 5 3.0 0.004 0.004 102.899 102.950 rebuild_ks_matrix 119 8.1 0.001 0.001 90.846 90.850 qs_ks_build_kohn_sham_matrix 119 9.1 0.022 0.022 90.845 90.849 qs_ks_update_qs_env 119 7.3 0.001 0.001 85.722 85.725 fft_wrap_pw1pw2 2059 12.4 0.043 0.045 71.622 71.649 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.010 68.663 68.678 qs_vxc_create 119 10.1 0.002 0.002 57.549 57.550 xc_vxc_pw_create 119 11.1 1.595 1.607 57.547 57.548 qmmm_el_coupling 6 3.8 0.000 0.000 42.035 42.068 qmmm_elec_with_gaussian 6 4.8 0.038 0.038 42.029 42.061 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 40.249 40.430 xc_pw_derive 714 13.1 0.009 0.010 40.055 40.061 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.487 10.514 38.465 38.472 qmmm_forces 6 3.8 0.002 0.002 35.361 35.361 qmmm_elec_gaussian_low_G 6 6.8 35.142 35.354 35.142 35.354 qmmm_forces_with_gaussian 6 4.8 0.050 0.050 34.584 34.979 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 33.087 33.484 pw_gpu_r3dc1d_3d_ps 964 14.0 9.566 9.593 33.102 33.132 xc_rho_set_and_dset_create 119 12.1 2.573 2.590 28.829 28.888 qmmm_forces_gaussian_low_G 6 6.8 27.779 28.197 27.779 28.197 xc_pw_divergence 119 12.1 0.006 0.006 26.719 26.760 qs_rho_update_rho_low 119 7.3 0.001 0.001 23.970 24.211 calculate_rho_elec 119 8.3 1.161 1.161 23.969 24.210 mp_alltoall_z22v 2059 16.4 18.479 18.755 18.479 18.755 density_rs2pw 119 9.3 0.008 0.008 17.619 17.826 sum_up_and_integrate 119 10.1 0.005 0.005 16.589 16.591 integrate_v_rspace 119 11.1 0.023 0.023 16.396 16.396 x_to_yz 1095 15.8 2.341 2.355 12.410 12.529 dbcsr_multiply_generic 2598 12.3 0.105 0.106 11.547 11.749 potential_pw2rs 119 12.1 0.034 0.034 10.603 10.605 yz_to_x 964 15.0 1.790 1.801 10.200 10.334 multiply_cannon 2598 13.3 0.236 0.236 9.824 10.115 multiply_cannon_loop 2598 14.3 0.268 0.271 9.309 9.596 qs_ks_ddapc 119 10.1 0.002 0.002 9.491 9.500 pw_gpu_sf 1095 15.8 8.795 8.837 8.795 8.837 pw_gpu_fg 964 15.0 8.243 8.329 8.243 8.329 init_scf_loop 6 6.8 0.000 0.000 7.460 7.460 qs_scf_new_mos 113 7.2 0.001 0.001 7.344 7.347 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.343 7.346 ot_scf_mini 113 9.2 0.002 0.002 7.046 7.049 multiply_cannon_multrec 5196 15.3 3.237 3.270 6.849 6.894 pw_gpu_ffc 1095 15.8 6.754 6.812 6.754 6.812 grid_integrate_task_list 119 12.1 5.769 5.771 5.769 5.771 xc_functional_eval 238 13.1 0.003 0.003 5.539 5.554 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.307 5.328 qmmm_forces_with_gaussian_LG 6 7.8 5.307 5.328 5.307 5.328 grid_collocate_task_list 119 9.3 5.152 5.172 5.152 5.172 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.156 5.157 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 5.107 5.139 qmmm_elec_with_gaussian_LG 6 7.8 5.107 5.139 5.107 5.139 pw_gpu_cff 964 15.0 5.020 5.026 5.020 5.026 ot_mini 113 10.2 0.001 0.001 4.853 4.856 pw_poisson_solve 125 9.9 0.003 0.003 4.784 4.788 init_scf_run 6 5.8 0.000 0.000 4.694 4.694 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.694 4.694 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=214.228, 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=112.775, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=35.142, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=27.779, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.479, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.487, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.566, yerr=0.0 Summary: Performance test took 59 minutes. Status: OK ---> Removed intermediate container f908648cdbc3 ---> 4041112c5760 Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in c065e7bff377 ---> Removed intermediate container c065e7bff377 ---> bb0386e50345 Step 47/47 : ENTRYPOINT [] ---> Running in 794d6bc7af14 ---> Removed intermediate container 794d6bc7af14 ---> 8a9c4ac57d67 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 8a9c4ac57d67 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: 2026-09-16 08:24:39+00:00