StartDate: 2026-06-27 06:06:38+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: b76ce4ef5047157a87de63a589f22963fbc0758f CommitTime: 2026-06-26 12:17:11 +0200 CommitAuthor: SY Wang CommitSubject: Toolchain cleanup: Remove unused flags (stage0-2) (#5463) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=b76ce4ef5047157a87de63a589f22963fbc0758f SPACK_CACHE=gs://cp2k-spack-cache Build-Cache: Yes Populating docker build cache... done. DEPRECATED: The legacy builder is deprecated and will be removed in a future release. BuildKit is currently disabled; enable it by removing the DOCKER_BUILDKIT=0 environment-variable. Sending build context to Docker daemon 420.9MB Step 1/46 : FROM nvidia/cuda:12.9.1-devel-ubuntu24.04 12.9.1-devel-ubuntu24.04: Pulling from nvidia/cuda 32f112e3802c: Pulling fs layer 644e9b203583: Pulling fs layer 02559cd4bc8d: Pulling fs layer 2cd52cbb1ebe: Pulling fs layer 6e8af4fd0a07: Pulling fs layer 15a17189b2df: Pulling fs layer 02cb0e091e33: Pulling fs layer 9c3d619183d2: Pulling fs layer 7f7602a82106: Pulling fs layer 5a2aba542b08: Pulling fs layer 6cb9b761b877: Pulling fs layer 2cd52cbb1ebe: Waiting 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Verifying Checksum 9c3d619183d2: Download complete 7f7602a82106: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 6cb9b761b877: Verifying Checksum 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: Download complete 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/46 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/46 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/46 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/46 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/46 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/46 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> ae920e0abda3 Step 8/46 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 94839a704e2d Step 9/46 : RUN mkdir scripts ---> Using cache ---> 433a8b0a0499 Step 10/46 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/parse_if.py ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./tools/build_utils/fypp ./scripts/ ---> 2244701c5425 Step 11/46 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> 36c16fcc779d Step 12/46 : RUN ./install_cp2k_toolchain.sh --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --with-sirius=install --gpu-ver=V100 --dry-run ---> Running in 1326f88ccb58 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-sirius=install --gpu-ver=V100 --dry-run Parsing options and resolving conflicts... WARNING: (./install_cp2k_toolchain.sh, line 1163) 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 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 1326f88ccb58 ---> 84bd1a183c6f Step 13/46 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> acb04bb4f0bf Step 14/46 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Running in d1a39c590048 ==================== 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-0.3.33.tar.gz -O OpenBLAS-0.3.33.tar.gz OpenBLAS-0.3.33.tar.gz: OK Checksum of OpenBLAS-0.3.33.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 d1a39c590048 ---> ba4fd6ded34c Step 15/46 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> 8214a68a25df Step 16/46 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Running in 37207bcb56a5 ==================== 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 562.00 seconds. ---> Removed intermediate container 37207bcb56a5 ---> 98a572c4ac64 Step 17/46 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> 17fce3b77dd3 Step 18/46 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Running in 492432aef46f ==================== Installing OpenBLAS ==================== wget --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.33.tar.gz -O OpenBLAS-0.3.33.tar.gz OpenBLAS-0.3.33.tar.gz: OK Checksum of OpenBLAS-0.3.33.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/openblas-0.3.33 Installing OpenBLAS library for target SKYLAKEX Step openblas took 289.00 seconds. Step gmp took 0.00 seconds. ---> Removed intermediate container 492432aef46f ---> 911ca9c2da2e Step 19/46 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> 3c88e3fad6e2 Step 20/46 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Running in 50005cb5babc ==================== 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 160.00 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 516.00 seconds. ==================== Installing LIBXC ==================== wget --quiet https://www.cp2k.org/static/downloads/libxc-7.0.0.tar.bz2 -O libxc-7.0.0.tar.bz2 libxc-7.0.0.tar.bz2: OK Checksum of libxc-7.0.0.tar.bz2 Ok Installing from scratch into /opt/cp2k-toolchain/install/libxc-7.0.0 Step libxc took 418.00 seconds. Step greenx took 0.00 seconds. ---> Removed intermediate container 50005cb5babc ---> 00af004b0dd5 Step 21/46 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> 3d389a648067 Step 22/46 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in 3e7e9c885eb9 ==================== Installing Libxsmm ==================== wget --quiet https://www.cp2k.org/static/downloads/libxsmm-db07b74.tar.gz -O libxsmm-db07b74.tar.gz libxsmm-db07b74.tar.gz: OK Checksum of libxsmm-db07b74.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxsmm-db07b74 Step libxsmm took 21.00 seconds. ==================== Installing LIBXS ==================== wget --quiet https://codeload.github.com/hfp/libxs/tar.gz/ee1e6ab -O libxs-ee1e6ab.tar.gz libxs-ee1e6ab.tar.gz: OK Checksum of ee1e6ab Ok Installing from scratch into /opt/cp2k-toolchain/install/libxs-ee1e6ab Step libxs took 8.00 seconds. Step libxstream took 0.00 seconds. ==================== Installing ScaLAPACK ==================== wget --quiet https://www.cp2k.org/static/downloads/scalapack-2.2.3.tar.gz -O scalapack-2.2.3.tar.gz scalapack-2.2.3.tar.gz: OK Checksum of scalapack-2.2.3.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/scalapack-2.2.3 Step scalapack took 36.00 seconds. Step cusolvermp took 0.00 seconds. ==================== Installing COSMA ==================== wget --quiet https://www.cp2k.org/static/downloads/COSMA-v2.8.4.tar.gz -O COSMA-v2.8.4.tar.gz COSMA-v2.8.4.tar.gz: OK Checksum of COSMA-v2.8.4.tar.gz Ok wget --quiet https://www.cp2k.org/static/downloads/COSTA-v2.3.2.tar.gz -O COSTA-v2.3.2.tar.gz COSTA-v2.3.2.tar.gz: OK Checksum of COSTA-v2.3.2.tar.gz Ok wget --quiet https://www.cp2k.org/static/downloads/Tiled-MM-v2.3.2.tar.gz -O Tiled-MM-v2.3.2.tar.gz Tiled-MM-v2.3.2.tar.gz: OK Checksum of Tiled-MM-v2.3.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/COSMA-2.8.4 Step cosma took 64.00 seconds. ---> Removed intermediate container 3e7e9c885eb9 ---> 27de3aab891d Step 23/46 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> 71dee5b550b4 Step 24/46 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in 22e379e559eb ==================== Installing ELPA ==================== wget --quiet https://www.cp2k.org/static/downloads/elpa-2026.02.001.tar.gz -O elpa-2026.02.001.tar.gz elpa-2026.02.001.tar.gz: OK Checksum of elpa-2026.02.001.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/elpa-2026.02.001 Installing from scratch into /opt/cp2k-toolchain/install/elpa-2026.02.001/cpu Installing from scratch into /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia Step elpa took 306.00 seconds. ---> Removed intermediate container 22e379e559eb ---> 5d29c2cd86f9 Step 25/46 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> 5a998ef58d12 Step 26/46 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in 4799e11ef993 ==================== 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 72.00 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 4799e11ef993 ---> 4beda6ad7bb1 Step 27/46 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> 3672c67a3c11 Step 28/46 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in 8a4aeb7ee161 ==================== Installing HDF5 ==================== wget --quiet https://www.cp2k.org/static/downloads/hdf5-2.1.1.tar.gz -O hdf5-2.1.1.tar.gz hdf5-2.1.1.tar.gz: OK Checksum of hdf5-2.1.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/hdf5-2.1.1 Step hdf5 took 126.00 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 14.00 seconds. ==================== Installing Spglib ==================== wget --quiet https://www.cp2k.org/static/downloads/spglib-2.7.0.tar.gz -O spglib-2.7.0.tar.gz spglib-2.7.0.tar.gz: OK Checksum of spglib-2.7.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-2.7.0 Step spglib took 4.00 seconds. ==================== Installing libvori ==================== wget --quiet https://www.cp2k.org/static/downloads/libvori-220621.tar.gz -O libvori-220621.tar.gz libvori-220621.tar.gz: OK Checksum of libvori-220621.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvori-220621 Step libvori took 13.00 seconds. Step libsmeagol took 0.00 seconds. Step libfci took 0.00 seconds. ==================== Installing fmt ==================== wget --quiet https://www.cp2k.org/static/downloads/fmt-12.1.0.zip -O fmt-12.1.0.zip fmt-12.1.0.zip: OK Checksum of fmt-12.1.0.zip Ok Installing from scratch into /opt/cp2k-toolchain/install/fmt-12.1.0 Step fmt took 8.00 seconds. ---> Removed intermediate container 8a4aeb7ee161 ---> 0ba46d778987 Step 29/46 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> 64501eddd917 Step 30/46 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in d85ff7cd6ae6 Step dftd4 took 0.00 seconds. ==================== Installing tblite ==================== wget --quiet https://www.cp2k.org/static/downloads/tblite-0.6.0.tar.xz -O tblite-0.6.0.tar.xz tblite-0.6.0.tar.xz: OK Checksum of tblite-0.6.0.tar.xz Ok Step tblite took 40.00 seconds. ==================== Installing pugixml ==================== wget --quiet https://www.cp2k.org/static/downloads/pugixml-1.15.tar.gz -O pugixml-1.15.tar.gz pugixml-1.15.tar.gz: OK Checksum of pugixml-1.15.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/pugixml-1.15 Step pugixml took 8.00 seconds. ==================== Installing SpFFT ==================== wget --quiet https://www.cp2k.org/static/downloads/SpFFT-1.1.1.tar.gz -O SpFFT-1.1.1.tar.gz SpFFT-1.1.1.tar.gz: OK Checksum of SpFFT-1.1.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpFFT-1.1.1 Step spfft took 21.00 seconds. ==================== Installing SpLA ==================== wget --quiet https://www.cp2k.org/static/downloads/SpLA-1.6.1.tar.gz -O SpLA-1.6.1.tar.gz SpLA-1.6.1.tar.gz: OK Checksum of SpLA-1.6.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpLA-1.6.1 Step spla took 23.00 seconds. ==================== Installing SIRIUS ==================== wget --quiet https://www.cp2k.org/static/downloads/SIRIUS-7.11.1.tar.gz -O SIRIUS-7.11.1.tar.gz SIRIUS-7.11.1.tar.gz: OK Checksum of SIRIUS-7.11.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.11.1 Step sirius took 431.00 seconds. Step trexio took 0.00 seconds. Step MCL took 0.00 seconds. ---> Removed intermediate container d85ff7cd6ae6 ---> 9316da6aa359 Step 31/46 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> 52aac95d4dcf Step 32/46 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in 4218976c517f ==================== Installing DBCSR ==================== wget --quiet https://codeload.github.com/cp2k/dbcsr/tar.gz/4d85b72 -O dbcsr-4d85b72.tar.gz dbcsr-4d85b72.tar.gz: OK Checksum of 4d85b72 Ok Installing from scratch into /opt/cp2k-toolchain/install/dbcsr-4d85b72 Step DBCSR took 120.00 seconds. ---> Removed intermediate container 4218976c517f ---> baafd86d9c87 Step 33/46 : WORKDIR /opt/cp2k ---> Running in a68781fdd157 ---> Removed intermediate container a68781fdd157 ---> ac358d0a3615 Step 34/46 : COPY ./src ./src ---> bc10316edf66 Step 35/46 : COPY ./data ./data ---> ca85ee47a36f Step 36/46 : COPY ./tools/build_utils ./tools/build_utils ---> 77f115b3aad7 Step 37/46 : COPY ./cmake ./cmake ---> 013872cc9937 Step 38/46 : COPY ./CMakeLists.txt . ---> 292bf725638a Step 39/46 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 4862a710a20e Step 40/46 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 0a1fbd19137f ==================== Building CP2K ==================== -- The Fortran compiler identification is GNU 13.3.0 -- The C compiler identification is GNU 13.3.0 -- The CXX compiler identification is GNU 13.3.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/bin/gfortran - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/gcc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/g++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found PkgConfig: /usr/bin/pkg-config (found version "1.8.1") -- Found Python: /usr/bin/python3.12 (found version "3.12.3") found components: Interpreter -- Found MPI_C: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so (found version "5.0") -- Found MPI_CXX: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so (found version "5.0") -- Found MPI_Fortran: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpifort.so (found version "5.0") -- Found MPI: TRUE (found version "5.0") found components: C CXX Fortran -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE -- Found MPI: TRUE (found version "5.0") found components: CXX C Fortran -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: CXX C Fortran -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS) -- Checking for module 'openblas' -- Found openblas, version 0.3.33 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so ------------------------------------------------------------ - DBCSR - ------------------------------------------------------------ -- Found MPI: TRUE (found version "5.0") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- The CUDA compiler identification is NVIDIA 12.9.86 with host compiler GNU 13.3.0 -- Detecting CUDA compiler ABI info -- Detecting CUDA compiler ABI info - done -- Check for working CUDA compiler: /usr/local/cuda/bin/nvcc - skipped -- Detecting CUDA compile features -- Detecting CUDA compile features - done -- Found CUDAToolkit: /usr/local/cuda/targets/x86_64-linux/include (found version "12.9.86") -- Using LIBXS + LIBXSMM for Small Matrix Multiplication -- Checking for module 'scalapack' -- Package 'mpi', required by 'scalapack', not found Package 'lapack', required by 'scalapack', not found Package 'blas', required by 'scalapack', not found -- Found SCALAPACK: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a ----------------------------------------------------------- - CUDA - ----------------------------------------------------------- -- GPU architecture number: 52 -- GPU profiling enabled: OFF -- CUDA compiler and libraries found ------------------------------------------------------------ - OPENMP - ------------------------------------------------------------ -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Checking for one of the modules 'elpa_openmp' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "2.1.1") found components: C Fortran -- Found MPI: TRUE (found version "5.0") found components: CXX -- Found OPENBLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Checking for one of the modules 'fftw3' -- Checking for one of the modules 'fftw3f' -- Checking for one of the modules 'fftw3l' -- Checking for one of the modules 'fftw3q' -- Found Fftw: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Boost detected. satisfied by headers bundled with Libint2 distribution -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- mctc-lib: Find installed package -- multicharge: Find installed package -- DFTD4: found version 4.2.0, using v4.2+ API -- toml-f: Find installed package -- s-dftd3: Find installed package -- DFTD4: found version 4.2.0, using v4.2+ API -- Found GSL: /opt/cp2k-toolchain/install/gsl-2.8/include (found version "2.8") -- Checking for one of the modules 'libxc>=3.0.0' -- Found LibXC: /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a (Required is at least version "3.0.0") -- Found LibSPG: /opt/cp2k-toolchain/install/spglib-2.7.0/lib/libsymspg.a -- Found HDF5: hdf5-shared (found version "2.1.1") found components: C -- Found FFTW: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Looking for Fortran sgemm -- Looking for Fortran sgemm - not found -- Found BLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_CUDA: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Checking for one of the modules 's-dftd3' -- Checking for one of the modules 'mctc-lib' -- Found DFTD3: /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libs-dftd3.a -- Checking for one of the modules 'dftd4' -- Checking for one of the modules 'multicharge' -- Found DFTD4: /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libdftd4.a -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so;-lm;-ldl -- Checking for one of the modules 'scalapack' -- Checking for one of the modules 'elpa;elpa_openmp;elpa-openmp-2019.05.001;elpa_openmp-2019.11.001;elpa_openmp-2020.05.001;elpa-2019.05.001;elpa-2019.11.001;elpa-2020.05.001' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/lib/libelpa_openmp.so -- Checking for module 'libvdwxc>=0.5.0' -- Found libvdwxc, version 0.5.0 -- Checking for module 'fftw3' -- Found fftw3, version 3.3.11 -- Found LibVDWXC: vdwxc;fftw3 (Required is at least version "0.5.0") -- Setting build type to 'Release' as none was specified. -- Performing Test f2008-norm2 -- Performing Test f2008-norm2 - Success -- Performing Test f2008-block_construct -- Performing Test f2008-block_construct - Success -- Performing Test f2008-contiguous -- Performing Test f2008-contiguous - Success -- Performing Test f95-reshape-order-allocatable -- Performing Test f95-reshape-order-allocatable - Success -- FYPP preprocessor found. -- Adding libxs_jit.F from dependency libxs for compilation -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - vendor: OpenBLAS - include directories: /opt/cp2k-toolchain/install/openblas-0.3.33/include - libraries: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so - LAPACK - include directories: /opt/cp2k-toolchain/install/openblas-0.3.33/include - libraries: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so - MPI - include directories: /opt/cp2k-toolchain/install/mpich-5.0.1/include - libraries: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so;/opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so - MPI_F08: ON - ScaLAPACK - vendor: auto - include directories: - libraries: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a - Hardware Acceleration: - CUDA: - GPU architecture number: 52 - GPU profiling enabled: - GPU accelerated modules - ELPA module: ON - GRID module: ON - DBM module: ON - PW module: ON - LibXC - version: 7.0.0 - include directories: /opt/cp2k-toolchain/install/libxc-7.0.0/include/ - libraries: /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a - HDF5 - version: 2.1.1 - include directories: /opt/cp2k-toolchain/install/hdf5-2.1.1/include - libraries: hdf5-shared - FFTW3 - include directories: /opt/cp2k-toolchain/install/fftw-3.3.11/include - libraries: /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a - LIBXS - include directories: - libraries: - SpLA - include directories: /opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include;/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla - libraries: $;$;$;$;MPI::MPI_CXX;MPI::MPI_C;MPI::MPI_Fortran - SpLA GEMM offloading - DFTD4 - include directories : /opt/cp2k-toolchain/install/tblite-0.6.0/include;/opt/cp2k-toolchain/install/tblite-0.6.0/include/dftd4/GNU-13.3.0 - libraries : - TBLITE : - include directories : /opt/cp2k-toolchain/install/tblite-0.6.0/include;/opt/cp2k-toolchain/install/tblite-0.6.0/include/tblite/GNU-13.3.0 - tblite libraries : - SIRIUS - include directories: - libraries: - COSMA - include directories: /opt/cp2k-toolchain/install/COSMA-2.8.4/include - libraries: MPI::MPI_CXX;costa::costa;$;$;$<$:cosma::BLAS::blas>;$;$<$:Tiled-MM::Tiled-MM>;$<$:Tiled-MM::Tiled-MM>;$<$:semiprof::semiprof>;$<$:cosma::scalapack::scalapack> - Libint2 - include directories: - libraries: - ELPA - include directories: /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001 - libraries: /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -------------------------------------------------------------------- - - - List of dependencies not included in this build - - - -------------------------------------------------------------------- - DeePMD - PEXSI - ACE (libpace) - Spglib - LibSMEAGOL - MiMiC - openPMD - DLA-Future - PLUMED - LibFCI - GauXC - Libvori - LibTorch - TREXIO - GreenX After building and installing CP2K the regtests can be run with the following command: /opt/cp2k/tests/do_regtest.py /opt/cp2k/bin psmp -- Configuring done (12.9s) -- Generating done (0.5s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 0a1fbd19137f ---> 967a6494dd35 Step 41/46 : COPY ./benchmarks ./benchmarks ---> 5d0471c24365 Step 42/46 : COPY ./tools/regtesting ./tools/regtesting ---> ead2a940ae47 Step 43/46 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 7c31f913259c Step 44/46 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in db0e9f73159a ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 cosma libxs libxsmm dbcsr_acc libdftd4 dftd4_v4_2 s_dftd3 mctc-lib tblite sirius offload_cuda spla_gemm_offloading libvdwxc hdf5 ========== Checking Benchmark Inputs ========= Found 83 input files and 0 errors. ========== Running Performance Test ========== Plot: name="total_timings_6cpu_1gpu", title="Total Timings with 6 CPU Cores and 1 GPU", ylabel="time [s]" Running H2O-64.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.029 0.029 102.490 102.490 qs_mol_dyn_low 1 2.0 0.004 0.004 102.043 102.045 qs_forces 11 3.9 0.002 0.002 101.990 101.990 qs_energies 11 4.9 0.001 0.001 91.147 91.147 scf_env_do_scf 11 5.9 0.001 0.001 75.304 75.304 scf_env_do_scf_inner_loop 108 6.5 0.006 0.008 63.241 63.241 velocity_verlet 10 3.0 0.002 0.002 61.546 61.565 rebuild_ks_matrix 119 8.3 0.001 0.001 28.482 28.484 qs_ks_build_kohn_sham_matrix 119 9.3 0.020 0.020 28.481 28.483 qs_ks_update_qs_env 119 7.6 0.001 0.001 26.512 26.515 dbcsr_multiply_generic 2286 12.5 0.149 0.151 25.616 25.676 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.937 22.955 calculate_rho_elec 119 8.7 0.869 0.875 22.936 22.954 qs_scf_new_mos 108 7.5 0.001 0.001 20.998 21.000 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.998 20.999 ot_scf_mini 108 9.5 0.003 0.003 19.019 19.020 fft_wrap_pw1pw2 1201 11.6 0.023 0.023 16.878 16.941 sum_up_and_integrate 119 10.3 0.002 0.003 15.598 15.660 integrate_v_rspace 119 11.3 0.350 0.352 15.502 15.563 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.542 14.603 multiply_cannon 2286 13.5 0.349 0.353 12.838 12.850 init_scf_loop 11 6.9 0.000 0.000 11.980 11.981 multiply_cannon_loop 2286 14.5 0.268 0.270 11.752 11.766 density_rs2pw 119 9.7 0.008 0.008 11.101 11.319 ot_mini 108 10.5 0.001 0.001 11.111 11.112 make_m2s 4572 13.5 0.046 0.046 11.107 11.109 grid_collocate_task_list 119 9.7 10.926 11.099 10.926 11.099 make_images 4572 14.5 1.161 1.165 10.927 10.929 grid_integrate_task_list 119 12.3 8.619 8.683 8.619 8.683 pw_gpu_r3dc1d_3d_ps 606 13.1 2.385 2.404 8.672 8.678 pw_gpu_c1dr3d_3d_ps 595 14.2 2.278 2.301 8.177 8.234 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.623 7.774 init_scf_run 11 5.9 0.000 0.000 7.657 7.657 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.656 7.656 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.517 7.517 prepare_preconditioner 11 7.9 0.000 0.000 7.274 7.281 make_preconditioner 11 8.9 0.000 0.000 7.274 7.281 qs_ot_get_derivative 108 11.5 0.002 0.002 6.769 6.770 hybrid_alltoall_any 4725 16.4 4.842 4.843 6.600 6.615 potential_pw2rs 119 12.3 0.037 0.038 6.532 6.533 make_images_data 4572 15.5 0.057 0.057 6.479 6.483 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.076 6.347 multiply_cannon_multrec 4572 15.5 2.048 2.050 6.253 6.297 mp_alltoall_z22v 1201 15.6 4.259 4.319 4.259 4.319 ot_diis_step 108 11.5 0.006 0.006 4.318 4.318 wfi_extrapolate 11 7.9 0.001 0.001 4.014 4.014 build_core_ppl_forces 11 5.9 3.812 3.909 3.812 3.909 dbcsr_mm_accdrv_process 9594 16.2 0.612 0.614 3.823 3.866 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.800 3.840 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.745 3.745 apply_single 119 13.6 0.001 0.001 3.744 3.745 mp_waitall_1 64495 16.9 3.667 3.697 3.667 3.697 dbcsr_complete_redistribute 329 12.2 1.251 1.266 3.317 3.585 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.379 3.390 calculate_dm_sparse 119 9.5 0.001 0.001 3.372 3.376 qs_ot_get_p 119 10.4 0.001 0.001 3.350 3.352 multiply_cannon_sync_h2d 4572 15.5 3.092 3.100 3.092 3.100 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.063 3.064 transfer_rs2pw 487 10.6 0.008 0.008 2.784 3.018 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.739 2.740 yz_to_x 606 14.1 0.467 0.470 2.644 2.673 jit_kernel_multiply 12 15.8 2.621 2.667 2.621 2.667 pw_poisson_solve 119 10.3 0.003 0.003 2.664 2.665 x_to_yz 595 15.2 0.500 0.503 2.582 2.606 transfer_rs2pw_140 130 11.5 1.623 1.654 2.328 2.580 qs_create_task_list 11 7.9 0.000 0.000 2.497 2.526 generate_qs_task_list 11 8.9 1.143 1.147 2.496 2.526 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.520 2.520 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.354 2.355 calculate_first_density_matrix 1 7.0 0.000 0.000 2.334 2.334 cp_fm_cholesky_invert 11 10.9 2.233 2.233 2.233 2.233 pw_gpu_fg 606 14.1 2.217 2.225 2.217 2.225 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.220 2.221 qs_ot_p2m_diag 50 11.0 0.086 0.087 2.166 2.167 dbcsr_special_finalize 6858 15.5 0.041 0.041 2.080 2.085 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=102.49, 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=70.032, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.926, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=8.619, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.842, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.259, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=3.812, 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 0.028 0.028 95.863 95.863 qs_mol_dyn_low 1 2.0 0.004 0.004 95.417 95.420 qs_forces 11 3.9 0.002 0.002 95.370 95.370 qs_energies 11 4.9 0.001 0.001 84.361 84.362 scf_env_do_scf 11 5.9 0.001 0.001 67.658 67.658 velocity_verlet 10 3.0 0.001 0.002 59.195 59.211 scf_env_do_scf_inner_loop 96 6.5 0.005 0.008 55.275 55.275 rebuild_ks_matrix 107 8.3 0.001 0.001 26.344 26.346 qs_ks_build_kohn_sham_matrix 107 9.3 0.018 0.018 26.343 26.346 qs_ks_update_qs_env 107 7.6 0.001 0.001 24.236 24.239 dbcsr_multiply_generic 1966 12.4 0.132 0.132 22.996 23.022 qs_rho_update_rho_low 107 7.7 0.001 0.001 19.597 19.610 calculate_rho_elec 107 8.7 0.785 0.786 19.596 19.610 qs_scf_new_mos 96 7.5 0.001 0.001 18.547 18.553 qs_scf_loop_do_ot 96 8.5 0.001 0.001 18.547 18.552 ot_scf_mini 96 9.5 0.003 0.003 16.798 16.801 fft_wrap_pw1pw2 1081 11.6 0.021 0.021 15.269 15.299 sum_up_and_integrate 107 10.3 0.002 0.002 14.754 14.772 integrate_v_rspace 107 11.3 0.319 0.321 14.667 14.685 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.129 13.147 init_scf_loop 11 6.9 0.000 0.000 12.301 12.301 multiply_cannon 1966 13.4 0.293 0.293 11.516 11.519 multiply_cannon_loop 1966 14.4 0.231 0.235 10.585 10.597 density_rs2pw 107 9.7 0.007 0.007 9.950 10.065 make_m2s 3932 13.4 0.041 0.041 10.031 10.034 make_images 3932 14.4 1.034 1.042 9.870 9.872 ot_mini 96 10.5 0.001 0.001 9.826 9.828 grid_collocate_task_list 107 9.7 8.838 8.934 8.838 8.934 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.600 8.600 grid_integrate_task_list 107 12.3 8.421 8.439 8.421 8.439 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.731 7.887 pw_gpu_r3dc1d_3d_ps 546 13.1 2.177 2.178 7.831 7.838 prepare_preconditioner 11 7.9 0.000 0.000 7.621 7.623 make_preconditioner 11 8.9 0.000 0.000 7.621 7.623 init_scf_run 11 5.9 0.000 0.000 7.453 7.453 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.452 7.452 pw_gpu_c1dr3d_3d_ps 535 14.2 2.056 2.072 7.411 7.448 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.406 6.675 hybrid_alltoall_any 4079 16.3 4.393 4.403 5.986 5.995 qs_ot_get_derivative 96 11.5 0.002 0.002 5.981 5.981 potential_pw2rs 107 12.3 0.034 0.034 5.926 5.928 make_images_data 3932 15.4 0.050 0.051 5.861 5.870 multiply_cannon_multrec 3932 15.4 1.798 1.822 5.756 5.765 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.329 4.457 build_core_ppl_forces 11 5.9 3.933 4.048 3.933 4.048 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.872 3.937 wfi_extrapolate 11 7.9 0.001 0.001 3.896 3.896 mp_alltoall_z22v 1081 15.6 3.847 3.858 3.847 3.858 ot_diis_step 96 11.5 0.005 0.005 3.825 3.825 dbcsr_complete_redistribute 317 12.2 1.265 1.271 3.515 3.773 dbcsr_mm_accdrv_process 8450 16.1 0.719 0.868 3.612 3.617 qs_create_task_list 11 7.9 0.000 0.000 3.429 3.494 generate_qs_task_list 11 8.9 1.440 1.462 3.429 3.493 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.384 3.384 apply_single 107 13.6 0.001 0.001 3.384 3.384 mp_waitall_1 55487 16.8 3.229 3.229 3.229 3.229 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.117 3.117 calculate_dm_sparse 107 9.5 0.001 0.001 3.092 3.095 qs_ot_get_p 107 10.4 0.001 0.001 2.933 2.935 multiply_cannon_sync_h2d 3932 15.4 2.757 2.757 2.757 2.757 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.753 2.754 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.697 2.697 transfer_rs2pw 439 10.6 0.008 0.008 2.508 2.690 jit_kernel_multiply 12 15.7 2.361 2.513 2.361 2.513 pw_poisson_solve 107 10.3 0.003 0.003 2.409 2.414 yz_to_x 546 14.1 0.420 0.422 2.377 2.381 x_to_yz 535 15.2 0.449 0.449 2.338 2.343 cp_fm_cholesky_invert 11 10.9 2.315 2.315 2.315 2.315 transfer_rs2pw_140 118 11.5 1.484 1.503 2.107 2.299 calculate_first_density_matrix 1 7.0 0.000 0.000 2.265 2.265 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.181 2.181 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.173 2.174 build_core_ppl 11 7.9 1.995 2.041 1.995 2.041 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.765 2.035 pw_gpu_fg 546 14.1 1.988 1.996 1.988 1.996 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 1.993 1.995 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=95.863, yerr=0.0 Plot: name="H2O-64_nonortho_timings_6cpu_1gpu", title="Timings of H2O-64_nonortho with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="rest", label="rest", y=66.431, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=8.838, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=8.421, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.393, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=3.933, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=3.847, yerr=0.0 Running w64PBE.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/w64PBE_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.044 0.046 242.555 242.555 qs_mol_dyn_low 1 2.0 0.005 0.005 241.829 241.832 qs_forces 11 3.9 0.002 0.002 241.780 241.780 qs_energies 11 4.9 0.001 0.001 209.282 209.283 velocity_verlet 10 3.0 0.001 0.002 188.920 188.937 scf_env_do_scf 11 5.9 0.001 0.002 188.611 188.612 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 162.216 162.216 rebuild_ks_matrix 117 8.5 0.001 0.001 134.154 134.163 qs_ks_build_kohn_sham_matrix 117 9.5 0.020 0.020 134.153 134.163 qs_ks_update_qs_env 120 7.8 0.001 0.001 119.223 119.233 fft_wrap_pw1pw2 2000 12.9 0.047 0.047 69.814 69.930 fft_wrap_pw1pw2_200 1298 14.3 0.008 0.008 66.189 66.297 qs_vxc_create 117 10.5 0.004 0.004 66.281 66.285 xc_vxc_pw_create 117 11.5 1.453 1.460 66.277 66.282 sum_up_and_integrate 117 10.5 0.003 0.003 53.497 53.640 integrate_v_rspace 117 11.5 0.217 0.218 53.307 53.451 qs_rho_update_rho_low 117 7.9 0.001 0.001 52.575 52.584 calculate_rho_elec 117 8.9 1.237 1.243 52.574 52.583 grid_integrate_task_list 117 12.5 42.195 42.335 42.195 42.335 xc_pw_derive 702 13.5 0.009 0.009 38.905 38.984 xc_rho_set_and_dset_create 117 12.5 0.949 0.958 38.523 38.633 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.761 10.842 37.400 37.424 grid_collocate_task_list 117 9.9 32.824 32.873 32.824 32.873 pw_gpu_r3dc1d_3d_ps 947 14.5 9.633 9.658 32.355 32.447 init_scf_loop 14 6.8 0.001 0.001 26.329 26.330 xc_pw_divergence 117 12.5 0.005 0.006 25.891 25.984 mp_alltoall_z22v 2000 16.9 18.495 18.713 18.495 18.713 density_rs2pw 117 9.9 0.009 0.009 18.477 18.530 dbcsr_multiply_generic 2035 12.5 0.144 0.144 18.144 18.271 xc_functional_eval 117 13.5 0.002 0.002 17.376 17.466 pbe_lda_eval 117 14.5 17.374 17.464 17.374 17.464 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 16.620 16.755 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 15.714 15.715 qs_scf_new_mos 106 7.8 0.001 0.001 13.418 13.422 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.417 13.421 x_to_yz 1053 16.2 2.483 2.489 12.310 12.397 ot_scf_mini 106 9.8 0.003 0.003 12.001 12.010 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.327 11.328 potential_pw2rs 117 12.5 0.060 0.060 10.894 10.897 yz_to_x 947 15.5 1.835 1.835 10.502 10.626 multiply_cannon 2035 13.5 0.307 0.312 9.068 9.093 init_scf_run 11 5.9 0.000 0.000 8.847 8.847 scf_env_initial_rho_setup 11 6.9 0.000 0.001 8.847 8.847 prepare_preconditioner 14 7.8 0.000 0.000 8.611 8.614 make_preconditioner 14 8.8 0.000 0.000 8.611 8.614 build_core_ppl_forces 11 5.9 8.442 8.587 8.442 8.587 pw_gpu_sf 1053 16.2 8.379 8.380 8.379 8.380 multiply_cannon_loop 2035 14.5 0.241 0.242 8.068 8.096 make_m2s 4070 13.5 0.045 0.045 7.554 7.563 pw_gpu_fg 947 15.5 7.511 7.523 7.511 7.523 make_images 4070 14.5 1.007 1.011 7.372 7.381 ot_mini 106 10.8 0.001 0.001 7.305 7.314 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.157 7.210 wfi_extrapolate 11 7.9 0.001 0.002 6.112 6.112 pw_gpu_ffc 1053 16.2 5.931 5.948 5.931 5.948 build_kinetic_matrix_low 22 6.9 5.151 5.158 5.241 5.248 build_overlap_matrix_low 22 6.9 5.076 5.097 5.153 5.174 pw_poisson_solve 117 10.5 0.003 0.003 4.723 4.735 pw_gpu_cff 947 15.5 4.646 4.651 4.646 4.651 qs_ot_get_derivative 106 11.8 0.002 0.002 4.518 4.526 transfer_rs2pw 479 10.8 0.010 0.010 4.341 4.458 multiply_cannon_multrec 4070 15.5 1.788 1.824 4.255 4.297 make_full_single_inverse 14 9.8 0.002 0.002 4.296 4.296 pw_derive 1053 13.8 4.063 4.088 4.063 4.088 make_images_data 4070 15.5 0.053 0.054 3.953 3.958 hybrid_alltoall_any 4213 16.4 2.757 2.775 3.942 3.948 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.793 3.862 transfer_rs2pw_200 128 11.7 2.676 2.708 3.609 3.728 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.517 3.672 mp_waitall_1 57459 16.9 3.355 3.397 3.355 3.397 build_core_ppl 11 7.9 3.283 3.333 3.283 3.333 transfer_pw2rs 479 13.4 0.006 0.006 3.101 3.101 ot_diis_step 106 11.8 0.005 0.005 2.767 2.767 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.723 2.724 pw_copy 1755 13.0 2.681 2.695 2.681 2.695 dbcsr_sym_matrix_vector_mult 1269 12.5 0.036 0.036 2.688 2.688 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.630 2.640 gev_build_subspace 23 11.5 0.010 0.010 2.512 2.512 transfer_pw2rs_200 128 14.1 1.618 1.622 2.484 2.484 qs_create_task_list 11 7.9 0.000 0.000 2.462 2.471 generate_qs_task_list 11 8.9 1.361 1.373 2.462 2.471 dbcsr_complete_redistribute 323 11.8 0.910 0.936 2.230 2.416 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.364 2.371 apply_single 120 13.8 0.001 0.001 2.364 2.370 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.298 2.317 2.304 2.323 dbcsr_mm_accdrv_process 9388 16.2 0.460 0.605 2.202 2.206 pw_poisson_set 118 11.5 0.004 0.005 2.129 2.142 calculate_dm_sparse 117 9.7 0.001 0.001 2.085 2.089 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.002 2.007 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.973 1.975 multiply_cannon_sync_h2d 4070 15.5 1.787 1.873 1.787 1.873 pw_integral_ab_c1d_c1d_gs 117 11.5 1.818 1.820 1.846 1.854 qs_ot_get_p 120 10.5 0.001 0.001 1.668 1.679 pw_axpy 1170 12.0 1.594 1.601 1.594 1.601 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.488 1.530 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.360 1.513 dbcsr_special_finalize 6105 15.5 0.035 0.035 1.492 1.496 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.487 1.487 dbcsr_merge_single_wm 4070 16.5 0.138 0.140 1.378 1.382 jit_kernel_multiply 13 15.1 1.235 1.382 1.235 1.382 cp_fm_cholesky_invert 14 10.8 1.352 1.352 1.352 1.352 calculate_rho_core 11 7.9 0.164 0.165 1.280 1.340 dbcsr_dot 1125 12.2 1.167 1.170 1.240 1.245 mp_sendrecv_dv 479 12.8 1.155 1.239 1.155 1.239 multiply_cannon_metrocomm1 4070 15.5 0.012 0.012 1.221 1.237 calculate_first_density_matrix 1 7.0 0.000 0.000 1.164 1.164 transfer_dbcsr_to_fm 14 10.8 0.001 0.001 0.995 1.030 dbcsr_sort_data 4070 17.5 0.959 0.962 0.959 0.962 dbcsr_finalize 4628 13.9 0.061 0.062 0.924 0.954 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.798 0.949 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.909 0.909 dbcsr_merge_all 4098 15.1 0.182 0.183 0.815 0.846 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.814 0.814 dbcsr_copy 7812 13.3 0.205 0.206 0.803 0.809 grid_create_task_list 11 9.9 0.772 0.802 0.772 0.802 mp_alltoall_d11v 1899 13.8 0.786 0.802 0.786 0.802 build_core_ppnl_forces 11 5.9 0.773 0.784 0.773 0.784 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.782 0.783 calculate_ptrace_kp 234 9.5 0.001 0.001 0.781 0.783 qs_ot_p2m_diag 19 11.0 0.034 0.035 0.781 0.781 cp_fm_cholesky_decompose 28 10.5 0.708 0.743 0.708 0.743 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.687 0.689 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.660 0.660 make_images_pack 4070 15.5 0.635 0.644 0.649 0.658 cp_fm_uplo_to_full 47 13.4 0.492 0.652 0.492 0.652 qs_init_subsys 1 2.0 0.001 0.001 0.642 0.642 qs_env_setup 1 3.0 0.000 0.000 0.635 0.636 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.634 0.635 pw_env_rebuild 1 5.0 0.000 0.000 0.634 0.635 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.626 0.626 cp_fm_diag_elpa_base 19 14.0 0.615 0.618 0.625 0.625 pw_grid_setup 4 6.0 0.000 0.000 0.607 0.608 pw_grid_setup_internal 4 7.0 0.007 0.007 0.596 0.597 mp_sum_d 3821 11.6 0.436 0.593 0.436 0.593 transfer_rs2pw_70 117 11.9 0.394 0.394 0.565 0.566 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.554 0.557 dbcsr_copy_into_existing 22 7.9 0.543 0.547 0.544 0.548 make_basis_sm 14 9.3 0.001 0.001 0.546 0.547 pw_zero 585 13.0 0.533 0.534 0.533 0.534 acc_transpose_blocks 4070 15.5 0.022 0.023 0.514 0.515 mp_sum_l 6134 13.5 0.346 0.510 0.346 0.510 dbcsr_mm_accdrv_process_sort 9388 17.2 0.506 0.508 0.506 0.508 pw_grid_sort 4 8.0 0.354 0.354 0.482 0.482 transfer_pw2rs_70 117 14.5 0.315 0.316 0.478 0.479 dbcsr_sort_indices 10929 16.5 0.440 0.440 0.440 0.440 ot_scf_init 14 7.8 0.002 0.002 0.406 0.410 compute_matrix_w 11 5.9 0.000 0.000 0.407 0.408 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.407 0.408 dbcsr_data_copy_aa2 2343 15.5 0.387 0.392 0.387 0.392 reorthogonalize_vectors 10 9.0 0.000 0.000 0.386 0.387 mp_alltoall_i22 633 13.6 0.212 0.370 0.212 0.370 parallel_gemm_fm_cosma 96 8.9 0.367 0.369 0.367 0.369 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.221 0.224 0.344 0.346 dbcsr_desymmetrize_deep 143 11.8 0.094 0.096 0.338 0.339 calculate_ecore_overlap 22 5.9 0.002 0.002 0.210 0.335 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.325 0.332 dbcsr_add_d 1795 13.1 0.003 0.003 0.321 0.323 dbcsr_add_anytype 1795 14.1 0.171 0.173 0.318 0.319 distribute_tasks 11 9.9 0.314 0.317 0.314 0.317 pw_scale 468 12.0 0.301 0.305 0.301 0.305 setup_rec_index_2d 4070 14.5 0.280 0.283 0.280 0.283 integrate_v_core_rspace 11 7.9 0.069 0.069 0.282 0.282 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.265 0.268 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.261 0.266 dbcsr_mm_multrec_finalize 2035 17.5 0.021 0.022 0.260 0.263 dbcsr_make_untransposed_blocks 2481 13.4 0.243 0.245 0.255 0.256 pw_multiply_with 117 11.5 0.251 0.253 0.251 0.253 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=242.555, 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=120.906, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=42.195, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=32.824, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.495, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=17.374, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.761, yerr=0.0 Running w64SCAN.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/w64SCAN_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.189 0.189 902.945 902.946 qs_mol_dyn_low 1 2.0 0.004 0.005 900.636 900.639 qs_forces 11 3.9 0.002 0.002 900.590 900.590 qs_energies 11 4.9 0.001 0.001 819.281 819.281 scf_env_do_scf 11 5.9 0.001 0.002 781.763 781.764 velocity_verlet 10 3.0 0.002 0.002 714.989 715.005 scf_env_do_scf_inner_loop 106 6.8 0.006 0.010 700.886 700.887 rebuild_ks_matrix 117 8.5 0.001 0.001 635.083 635.088 qs_ks_build_kohn_sham_matrix 117 9.5 0.020 0.020 635.082 635.087 qs_ks_update_qs_env 119 7.8 0.001 0.001 567.760 567.764 fft_wrap_pw1pw2 3053 12.6 0.070 0.070 430.535 430.572 fft_wrap_pw1pw2_400 1649 13.9 0.010 0.010 412.741 412.774 qs_vxc_create 117 10.5 0.004 0.004 384.544 384.545 xc_vxc_pw_create 117 11.5 4.600 4.602 384.540 384.542 xc_rho_set_and_dset_create 117 12.5 6.014 6.031 257.203 257.300 pw_gpu_c1dr3d_3d_ps 1521 15.1 120.601 120.707 215.950 215.972 pw_gpu_r3dc1d_3d_ps 1532 14.1 122.027 122.089 214.497 214.512 qs_rho_update_rho_low 117 7.9 0.001 0.001 212.656 212.658 calculate_rho_elec 234 8.9 6.691 6.696 212.654 212.656 sum_up_and_integrate 117 10.5 0.005 0.005 197.053 197.348 integrate_v_rspace 234 11.5 0.418 0.420 196.189 196.478 xc_pw_derive 702 13.5 0.011 0.011 184.526 184.531 density_rs2pw 234 9.9 0.020 0.020 165.111 165.326 xc_functional_eval 234 13.5 0.003 0.003 155.059 155.133 libxc_lda_eval 234 14.5 155.050 155.123 155.056 155.129 xc_pw_divergence 117 12.5 0.006 0.007 121.453 121.479 grid_integrate_task_list 234 12.5 98.851 99.226 98.851 99.226 potential_pw2rs 234 12.5 0.290 0.292 96.918 97.002 init_scf_loop 13 6.8 0.000 0.000 80.811 80.812 mp_alltoall_z22v 3053 16.6 72.259 72.408 72.259 72.408 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 68.082 68.082 yz_to_x 1532 15.1 7.671 7.678 44.629 44.651 x_to_yz 1521 16.1 9.092 9.101 44.393 44.547 grid_collocate_task_list 234 9.9 40.677 40.902 40.677 40.902 transfer_rs2pw 947 10.9 0.020 0.021 35.967 36.263 transfer_rs2pw_400 245 11.8 25.710 25.785 31.365 31.646 pw_gpu_sf 1521 16.1 30.993 31.026 30.993 31.026 pw_gpu_fg 1532 15.1 30.351 30.374 30.351 30.374 transfer_pw2rs 947 13.5 0.016 0.016 29.556 29.558 transfer_pw2rs_400 245 14.3 20.808 21.017 26.259 26.277 init_scf_run 11 5.9 0.000 0.000 23.905 23.905 scf_env_initial_rho_setup 11 6.9 0.000 0.001 23.904 23.904 pw_gpu_ffc 1521 16.1 19.934 19.940 19.934 19.940 wfi_extrapolate 11 7.9 0.002 0.002 19.598 19.598 dbcsr_multiply_generic 2100 12.6 0.144 0.146 18.409 18.732 pw_poisson_solve 117 10.5 0.003 0.003 17.450 17.464 pw_gpu_cff 1532 15.1 17.336 17.338 17.336 17.338 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.008 14.104 qs_scf_new_mos 106 7.8 0.001 0.001 13.493 13.494 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.492 13.493 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 13.053 13.221 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.132 13.132 pw_derive 1053 13.8 12.123 12.144 12.123 12.144 ot_scf_mini 106 9.8 0.003 0.003 12.087 12.090 multiply_cannon 2100 13.6 0.305 0.311 9.095 9.120 pw_copy 2223 13.1 9.078 9.087 9.078 9.087 mp_waitall_1 59747 17.0 8.875 9.030 8.875 9.030 pw_integral_ab_c1d_c1d_gs 117 11.5 8.161 8.197 8.471 8.479 prepare_preconditioner 13 7.8 0.000 0.000 8.220 8.220 make_preconditioner 13 8.8 0.000 0.000 8.219 8.220 multiply_cannon_loop 2100 14.6 0.243 0.243 8.089 8.115 make_m2s 4200 13.6 0.043 0.044 7.426 7.432 ot_mini 106 10.8 0.001 0.001 7.342 7.346 make_images 4200 14.6 0.992 0.996 7.245 7.250 mp_sendrecv_dv 947 12.9 6.861 7.207 6.861 7.207 qs_env_update_s_mstruct 11 6.9 0.000 0.000 6.938 6.985 pw_poisson_set 118 11.5 0.006 0.006 6.649 6.664 build_core_ppl_forces 11 5.9 6.030 6.177 6.030 6.177 pw_axpy 1638 11.7 5.920 5.924 5.920 5.924 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 5.843 5.917 calculate_rho_core 11 7.9 0.439 0.440 4.969 5.047 qs_ot_get_derivative 106 11.8 0.002 0.002 4.571 4.575 build_kinetic_matrix_low 22 6.9 4.414 4.423 4.498 4.510 build_overlap_matrix_low 22 6.9 4.319 4.320 4.390 4.392 multiply_cannon_multrec 4200 15.6 1.801 1.822 4.262 4.288 make_full_single_inverse 13 9.8 0.002 0.002 3.930 3.930 hybrid_alltoall_any 4338 16.5 2.712 2.714 3.906 3.919 transfer_rs2pw_140 234 11.9 2.916 2.938 3.875 3.912 make_images_data 4200 15.6 0.052 0.053 3.879 3.881 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.490 3.630 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.838 2.878 ot_diis_step 106 11.8 0.005 0.005 2.751 2.751 transfer_pw2rs_140 234 14.5 1.708 1.714 2.661 2.677 build_core_ppl 11 7.9 2.498 2.553 2.498 2.553 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.465 2.466 dbcsr_complete_redistribute 312 11.8 0.959 0.982 2.281 2.436 dbcsr_sym_matrix_vector_mult 1206 12.5 0.034 0.034 2.434 2.434 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.327 2.336 apply_single 119 13.8 0.001 0.001 2.327 2.336 gev_build_subspace 22 11.5 0.009 0.009 2.273 2.273 dbcsr_mm_accdrv_process 9484 16.3 0.748 0.765 2.198 2.201 pw_zero 702 12.6 2.145 2.155 2.145 2.155 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.118 2.122 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.112 2.112 2.117 2.118 calculate_dm_sparse 117 9.7 0.001 0.001 2.106 2.107 qs_init_subsys 1 2.0 0.001 0.001 2.034 2.034 qs_env_setup 1 3.0 0.000 0.000 2.026 2.026 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.025 2.026 pw_env_rebuild 1 5.0 0.000 0.000 2.025 2.026 pw_grid_setup 4 6.0 0.000 0.000 1.961 1.962 pw_grid_setup_internal 4 7.0 0.020 0.021 1.930 1.931 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.894 1.896 multiply_cannon_sync_h2d 4200 15.6 1.782 1.874 1.782 1.874 qs_create_task_list 11 7.9 0.000 0.000 1.733 1.761 generate_qs_task_list 11 8.9 0.887 0.896 1.733 1.761 qs_ot_get_p 119 10.6 0.001 0.001 1.713 1.715 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.674 1.698 pw_grid_sort 4 8.0 1.155 1.175 1.562 1.585 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.344 1.483 dbcsr_special_finalize 6300 15.6 0.035 0.035 1.469 1.476 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.413 1.416 dbcsr_merge_single_wm 4200 16.6 0.135 0.137 1.354 1.361 integrate_v_core_rspace 11 7.9 0.151 0.152 1.341 1.342 multiply_cannon_metrocomm1 4200 15.6 0.012 0.012 1.233 1.274 mp_sum_d 3885 11.5 1.116 1.267 1.116 1.267 cp_fm_cholesky_invert 13 10.8 1.235 1.235 1.235 1.235 dbcsr_dot 1134 12.2 1.151 1.156 1.221 1.234 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.192 1.214 calculate_first_density_matrix 1 7.0 0.000 0.000 1.146 1.146 pw_scale 585 11.9 1.111 1.112 1.111 1.112 mp_sum_l 6329 13.5 0.738 1.037 0.738 1.037 jit_kernel_multiply 10 15.1 0.941 0.961 0.941 0.961 dbcsr_finalize 4788 14.0 0.062 0.063 0.935 0.952 dbcsr_sort_data 4200 17.6 0.944 0.950 0.944 0.950 transfer_fm_to_dbcsr 13 9.8 0.000 0.000 0.799 0.938 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.936 0.936 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=902.945, 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=334.15700000000004, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_lda_eval", label="libxc_lda_eval", y=155.05, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=122.027, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=120.601, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=98.851, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=72.259, yerr=0.0 Running GW_PBE_4benzene.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/GW_PBE_4benzene_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.021 111.963 111.964 qs_energies 1 2.0 0.000 0.000 111.637 111.639 mp2_main 1 3.0 0.000 0.000 102.925 102.927 mp2_gpw_main 1 4.0 0.000 0.000 101.271 101.274 rpa_ri_compute_en 1 5.0 0.000 0.000 93.040 93.041 rpa_num_int 1 6.0 0.001 0.001 93.028 93.028 dbt_total 2336 9.6 0.021 0.021 74.136 74.137 compute_mat_P_omega 1 7.0 0.001 0.002 69.959 69.960 compute_mat_P_omega_contract 10 8.0 5.174 5.212 69.652 69.669 dbt_contract 787 11.0 0.049 0.049 48.665 48.667 dbt_tas_total 1149 12.2 0.145 0.147 37.938 37.938 dbt_tas_multiply 807 12.1 0.003 0.003 37.246 37.246 dbt_tas_dbm 807 14.1 0.006 0.006 28.808 28.808 dbm_multiply 807 16.1 27.348 27.402 27.348 27.402 dbt_copy 1107 10.7 0.068 0.068 26.002 26.083 compute_mat_P_omega_calc_M_occ 250 9.0 5.233 5.234 24.478 24.478 dbt_tas_mm_1N 524 15.1 0.003 0.003 18.344 18.523 dbt_reshape 594 11.8 7.149 7.316 17.376 17.465 compute_QP_energies 1 7.0 0.000 0.000 15.744 15.744 compute_self_energy_cubic_gw 1 8.0 0.116 0.117 15.743 15.744 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.358 15.358 dbt_tas_reserve_blocks_index 3266 14.3 0.648 0.658 10.986 11.181 dbm_reserve_blocks 3634 15.3 10.645 10.837 10.645 10.837 dbt_reserve_blocks_index 2347 13.0 0.322 0.326 9.212 9.273 dbt_reserve_blocks_index_array 2289 12.1 0.012 0.012 9.014 9.055 dbt_crop 1042 12.0 6.712 6.739 8.991 9.038 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 9.036 9.036 mp_waitall_2 2656 15.9 8.419 8.522 8.419 8.522 mp2_ri_gpw_compute_in 1 5.0 0.001 0.002 8.219 8.219 dbt_tas_mm_2 251 15.0 0.003 0.003 7.712 7.712 dbt_communicate_buffer 594 12.8 0.012 0.012 7.561 7.693 contract_cubic_gw 21 9.0 0.000 0.000 7.369 7.369 scf_env_do_scf 1 3.0 0.000 0.000 7.255 7.255 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 7.255 7.255 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.509 5.522 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.462 5.477 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.579 4.592 dbt_tas_copy 511 11.5 2.518 2.557 4.418 4.516 multiply_cannon 30 9.1 0.011 0.014 4.380 4.397 multiply_cannon_loop 30 10.1 0.004 0.004 4.318 4.332 get_2c_integrals 1 6.0 0.000 0.000 3.845 3.845 qs_ks_build_kohn_sham_matrix 18 6.9 0.002 0.002 3.823 3.824 qs_ks_update_qs_env 17 5.0 0.000 0.000 3.791 3.792 rebuild_ks_matrix 17 6.0 0.000 0.000 3.784 3.785 multiply_cannon_multrec 60 11.1 0.252 0.274 3.721 3.725 trace_sigma_gw 21 9.0 0.490 0.569 3.367 3.367 dbcsr_mm_accdrv_process 328 12.3 0.022 0.022 3.198 3.220 jit_kernel_multiply 17 11.6 3.170 3.192 3.170 3.192 mp_sync 8688 11.6 2.998 3.185 2.998 3.185 compute_2c_integrals 1 7.0 0.000 0.000 3.057 3.057 qs_scf_new_mos 17 5.0 0.000 0.000 2.919 2.952 dbt_split_copyback 70 10.6 1.163 1.219 2.725 2.806 convert_to_new_pgrid 2421 14.1 0.035 0.035 2.483 2.515 fill_fm_L_from_L_loc_non_block 1 8.0 0.000 0.000 2.434 2.507 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.229 0.232 2.333 2.491 dbm_copy 1614 15.1 2.448 2.481 2.448 2.481 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.405 2.411 fill_fm_L_from_L_loc_non_block 1 9.0 2.338 2.409 2.338 2.409 compute_W_cubic_GW 10 7.0 0.004 0.004 2.305 2.309 parallel_gemm_fm_cosma 105 8.4 2.237 2.254 2.237 2.254 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=111.963, 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=51.69, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=27.348, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.645, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=8.419, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=7.149, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.712, 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 0.023 0.025 217.212 217.212 qs_forces 1 2.0 0.000 0.000 216.747 216.747 rebuild_ks_matrix 7 6.6 0.000 0.000 211.994 211.994 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 211.994 211.994 hfx_ks_matrix 7 8.6 0.000 0.000 206.725 206.726 dbt_total 849 11.0 0.009 0.010 155.828 155.828 hfx_ri_update_ks 7 9.6 0.000 0.000 117.348 117.348 hfx_ri_update_ks_Pmat 7 10.6 22.680 22.698 117.343 117.343 qs_energies 1 3.0 0.000 0.000 114.860 114.860 scf_env_do_scf 1 4.0 0.000 0.000 112.130 112.130 qs_ks_update_qs_env 8 6.0 0.000 0.000 110.151 110.151 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 101.850 101.850 dbt_contract 207 12.4 0.056 0.056 90.058 90.059 hfx_ri_update_forces 1 7.0 1.037 1.041 89.375 89.376 dbt_tas_total 369 13.4 0.084 0.085 73.312 73.312 dbt_tas_multiply 216 13.5 0.001 0.001 70.291 70.292 dbt_copy 423 11.8 0.047 0.047 60.335 61.127 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 58.320 58.320 dbt_tas_dbm 216 15.5 0.002 0.002 55.215 55.215 init_scf_loop 2 5.0 0.000 0.000 53.808 53.808 hfx_ri_forces_Pmat_3c 1 8.0 3.698 3.788 52.992 52.994 dbm_multiply 216 17.5 51.541 51.555 51.541 51.555 dbt_reshape 175 13.2 20.887 21.006 46.560 46.817 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 33.612 33.612 precalc_derivatives 1 8.0 1.875 1.885 29.893 29.893 mp_waitall_2 1022 16.5 23.985 24.135 23.985 24.135 dbt_tas_mm_2 91 16.5 0.001 0.001 22.858 22.858 dbt_communicate_buffer 175 14.2 0.005 0.005 19.761 19.929 dbt_crop 372 13.7 14.924 15.145 19.268 19.585 dbt_tas_reserve_blocks_index 1323 15.4 1.703 1.708 18.844 19.291 dbm_reserve_blocks 1491 16.3 17.804 18.255 17.804 18.255 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 18.047 18.047 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 17.044 17.045 dbt_tas_mm_3T 77 17.1 0.001 0.001 16.930 17.032 build_3c_derivatives 3 9.0 2.732 2.760 16.368 16.376 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 16.372 16.372 dbt_reserve_blocks_index 889 14.5 0.652 0.654 15.506 15.600 dbt_reserve_blocks_index_array 859 13.5 0.008 0.008 15.226 15.308 dbt_tas_mm_3N 37 15.4 0.000 0.000 12.512 12.748 mp_sync 2901 12.8 8.142 8.818 8.142 8.818 dbt_tas_copy 248 12.5 4.451 4.635 8.188 8.720 dbt_tas_replicate 168 15.1 2.504 2.528 5.499 5.500 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.413 5.414 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.975 2.000 5.305 5.331 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.602 4.603 hfx_ri_pre_scf_Pmat_RIx3C 9 13.0 0.000 0.000 4.336 4.357 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=217.212, 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=80.315, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=51.541, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=23.985, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=22.68, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=20.887, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=17.804, 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 0.011 0.011 105.791 105.791 qs_energies 1 2.0 0.000 0.000 105.603 105.603 mp2_main 1 3.0 0.000 0.000 96.337 96.337 mp2_gpw_main 1 4.0 0.001 0.001 95.958 95.958 mp2_ri_gpw_compute_in 1 5.0 0.547 0.554 51.550 51.620 mp2_ri_gpw_compute_en 1 5.0 0.100 0.103 44.345 44.415 mp2_ri_gpw_compute_in_loop 1 6.0 0.013 0.013 43.384 43.447 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.887 13.014 41.666 41.669 dbcsr_multiply_generic 2666 8.0 0.161 0.165 21.625 21.999 ao_to_mo_and_store_B_mult_1 1328 7.0 0.015 0.015 20.711 21.085 mp2_eri_3c_integrate_gpw 1328 7.0 0.019 0.019 16.991 17.361 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.735 0.745 16.475 16.650 local_gemm 1040 8.0 15.741 15.905 15.741 15.905 make_m2s 5332 9.0 0.059 0.060 12.666 12.791 make_images 5332 10.0 2.264 2.266 12.473 12.597 integrate_v_rspace 1338 8.0 1.047 1.059 10.276 10.450 multiply_cannon 2666 9.0 0.408 0.427 8.294 8.782 hybrid_alltoall_any 6683 11.6 8.320 8.464 8.595 8.735 make_images_data 5332 11.0 0.070 0.073 8.505 8.644 grid_integrate_task_list 1338 9.0 7.918 8.085 7.918 8.085 fft_wrap_pw1pw2 26668 10.4 0.146 0.153 7.587 7.805 multiply_cannon_loop 2666 10.0 0.200 0.204 7.166 7.622 get_2c_integrals 1 6.0 0.005 0.005 7.604 7.619 scf_env_do_scf 1 3.0 0.000 0.000 7.542 7.543 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 7.541 7.543 collocate_function 1328 8.0 4.931 4.985 6.997 7.210 compute_2c_integrals 1 7.0 0.008 0.009 7.020 7.021 compute_2c_integrals_loop_lm 1 8.0 0.023 0.023 6.692 6.835 mp2_eri_2c_integrate_gpw 1 9.0 2.022 2.088 6.669 6.812 mp2_ri_gpw_compute_en_comm 221 7.0 1.033 1.044 6.063 6.432 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.604 3.625 5.439 5.496 mp2_ri_gpw_compute_en_ener 1040 7.0 5.074 5.154 5.074 5.154 fft_wrap_pw1pw2_20 10647 11.4 0.022 0.024 4.407 4.634 mp_sendrecv_dm3 442 8.0 4.006 4.366 4.006 4.366 qs_scf_new_mos 10 5.0 0.000 0.000 4.323 4.328 multiply_cannon_multrec 2676 11.0 1.670 1.885 3.754 4.022 pw_gpu_r3dc1d_3d 13282 12.2 3.740 3.973 3.740 3.973 eigensolver 11 5.8 0.002 0.002 3.025 3.028 potential_pw2rs 2666 10.0 0.102 0.104 2.627 2.665 pw_gpu_c1dr3d_3d 13280 12.7 2.585 2.595 2.585 2.595 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.373 2.374 cp_fm_diag_elpa_base 11 7.8 2.289 2.306 2.372 2.372 qs_ks_update_qs_env 10 5.0 0.000 0.000 2.338 2.342 rebuild_ks_matrix 10 6.0 0.000 0.000 2.321 2.325 qs_ks_build_kohn_sham_matrix 10 7.0 0.001 0.001 2.321 2.325 copy_dbcsr_to_fm 1351 8.0 0.035 0.037 2.251 2.295 collocate_single_gaussian 1328 10.0 0.096 0.099 2.220 2.260 replicate_iaK_2intgroup 1 6.0 2.090 2.092 2.231 2.232 fft_wrap_pw1pw2_10 15957 11.5 0.021 0.022 2.221 2.228 fill_local_i_aL 884 7.5 2.191 2.198 2.191 2.198 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.101 2.143 sum_up_and_integrate 10 8.0 0.000 0.000 2.132 2.136 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=105.791, yerr=0.0 Plot: name="RI-MP2_ammonia_timings_6cpu_1gpu", title="Timings of RI-MP2_ammonia with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="rest", label="rest", y=55.851, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=15.741, 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=12.887, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.32, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.918, 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=5.074, 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 0.078 0.079 262.055 262.055 qs_energies 1 2.0 0.000 0.000 260.989 260.989 scf_env_do_scf 1 3.0 0.000 0.000 247.462 247.462 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 247.462 247.462 qs_ks_update_qs_env 15 5.0 0.000 0.000 162.397 162.403 rebuild_ks_matrix 15 6.0 0.000 0.000 162.187 162.193 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 162.187 162.193 sum_up_and_integrate 15 8.0 0.000 0.000 100.062 100.074 integrate_v_rspace 15 9.0 0.048 0.048 100.036 100.047 grid_integrate_task_list 15 10.0 92.706 92.713 92.706 92.713 qs_vxc_create 15 8.0 0.123 0.127 60.592 60.601 qs_scf_new_mos 15 5.0 0.000 0.000 54.870 54.880 fft_wrap_pw1pw2 1086 10.0 0.027 0.028 53.224 53.267 calculate_dispersion_nonloc 15 9.0 10.906 10.921 51.973 51.974 eigensolver 15 6.0 0.002 0.002 45.012 45.088 qs_rho_update_rho_low 16 5.0 0.000 0.000 28.200 28.200 calculate_rho_elec 16 6.0 0.179 0.179 28.200 28.200 cp_fm_diag_elpa 15 7.0 0.000 0.000 27.737 27.741 cp_fm_diag_elpa_base 15 8.0 25.906 26.509 27.731 27.732 fft_wrap_pw1pw2_150 765 11.0 0.004 0.005 27.607 27.641 pw_gpu_c1dr3d_3d_ps 585 12.1 5.672 5.707 27.472 27.474 pw_gpu_r3dc1d_3d_ps 501 11.9 5.650 5.729 25.718 25.759 grid_collocate_task_list 16 7.0 16.539 16.577 16.539 16.577 cp_fm_cholesky_restore 45 7.0 15.346 16.110 15.346 16.110 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 13.705 13.717 density_rs2pw 16 7.0 0.002 0.002 11.474 11.511 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 9.616 9.616 vdW_energy 15 10.0 9.508 9.534 9.508 9.534 mp_alltoall_z22v 1086 14.0 9.095 9.124 9.095 9.124 pw_gpu_ffc 585 13.1 8.876 8.938 8.876 8.938 xc_vxc_pw_create 15 9.0 0.180 0.180 8.496 8.500 pw_gpu_cff 501 12.9 8.402 8.411 8.402 8.411 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.351 8.403 potential_pw2rs 15 10.0 0.007 0.007 7.281 7.287 pw_gpu_sf 585 13.1 6.917 6.926 6.917 6.926 copy_dbcsr_to_fm 16 5.9 0.001 0.001 6.758 6.777 pw_gpu_fg 501 12.9 6.589 6.623 6.589 6.623 x_to_yz 585 13.1 1.025 1.027 5.974 5.992 dbcsr_complete_redistribute 46 8.3 1.741 1.768 5.804 5.881 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.360 5.360 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=262.055, yerr=0.0 Plot: name="diag_cu144_broy_timings_6cpu_1gpu", title="Timings of diag_cu144_broy with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="rest", label="rest", y=100.65200000000002, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=92.706, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=25.906, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=16.539, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=15.346, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=10.906, 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 2.025 2.042 162.759 162.759 qs_energies 1 2.0 0.000 0.000 160.638 160.639 ls_scf 1 3.0 0.000 0.000 153.656 153.657 ls_scf_main 1 4.0 0.000 0.001 142.086 142.086 density_matrix_trs4 5 5.0 0.004 0.004 113.427 113.428 dbcsr_multiply_generic 95 6.2 0.174 0.174 98.526 98.537 multiply_cannon 95 7.2 1.216 1.524 69.664 69.736 multiply_cannon_loop 95 8.2 0.174 0.174 58.825 58.834 multiply_cannon_multrec 190 9.2 45.172 45.518 50.523 50.841 ls_scf_dm_to_ks 5 5.0 0.000 0.000 26.784 26.792 make_m2s 190 7.2 0.015 0.015 24.350 24.417 make_images 190 8.2 5.457 5.699 23.775 23.842 matrix_ls_to_qs 5 6.0 0.000 0.000 17.730 17.732 dbcsr_complete_redistribute 11 7.5 10.667 10.711 15.103 15.105 matrix_decluster 5 7.0 0.000 0.000 13.783 13.791 arnoldi_extremal 6 6.2 0.000 0.000 11.212 11.222 arnoldi_normal_ev 6 7.2 0.005 0.005 11.211 11.221 qs_ks_update_qs_env 6 6.2 0.000 0.000 10.954 10.964 build_subspace 12 8.2 0.032 0.032 10.962 10.962 rebuild_ks_matrix 6 7.2 0.000 0.000 10.600 10.600 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.600 10.600 build_dftb_coulomb 6 9.2 0.794 0.799 10.301 10.301 make_images_data 190 9.2 0.006 0.006 9.905 10.088 dbcsr_matrix_vector_mult 310 9.0 0.074 0.075 9.945 10.064 ls_scf_init_scf 1 4.0 0.000 0.000 9.860 9.861 hybrid_alltoall_any 201 10.0 6.583 6.587 9.550 9.726 dbcsr_matrix_vector_mult_local 310 10.0 9.459 9.579 9.463 9.583 tb_ewald_overlap 6 10.2 9.092 9.268 9.092 9.268 dbcsr_finalize 277 7.6 0.112 0.121 7.765 7.968 ls_scf_init_matrix_S 1 5.0 0.000 0.000 7.926 7.928 calculate_norms 380 9.2 7.630 7.876 7.630 7.876 dbcsr_merge_all 247 8.6 1.574 1.763 7.143 7.337 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 7.164 7.166 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 6.921 6.921 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.363 6.372 build_neighbor_lists_sab_tbe 1 5.0 6.171 6.174 6.171 6.174 dbcsr_data_new 3509 9.3 4.958 5.264 4.958 5.264 dbcsr_copy 443 8.0 0.985 0.989 4.944 4.957 dbcsr_special_finalize 285 9.2 0.005 0.005 4.818 4.824 setup_rec_index_2d 190 8.2 4.748 4.784 4.748 4.784 dbcsr_add_d 130 6.0 0.001 0.001 4.464 4.636 dbcsr_add_anytype 130 7.0 1.840 1.842 4.463 4.635 dbcsr_sort_indices 643 10.1 4.570 4.589 4.570 4.589 dbcsr_mm_accdrv_process 8119 10.0 0.409 0.462 4.278 4.300 dbcsr_dot 66 6.3 3.844 3.854 4.107 4.235 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.903 4.176 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.902 4.176 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.873 4.146 dbcsr_mm_accdrv_init 95 11.2 0.120 0.146 3.873 4.146 dbcsr_copy_into_existing 5 8.0 3.946 3.956 3.947 3.956 dbcsr_mm_accdrv_process_sort 8119 11.0 3.817 3.838 3.817 3.838 mp_waitall_1 2666 10.6 3.381 3.640 3.381 3.640 tree_to_linear_d 11 10.5 3.578 3.580 3.578 3.580 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=162.759, 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=80.73899999999999, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=45.172, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=10.667, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=9.459, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.092, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.63, yerr=0.0 Running dbcsr.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/dbcsr_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.004 0.005 48.261 48.261 lib_test 1 2.0 0.000 0.000 48.253 48.256 dbcsr_run_tests 3 3.0 0.000 0.000 48.252 48.254 test_multiplies_multiproc 3 4.0 0.001 0.001 37.370 37.392 dbcsr_multiply_generic 9 5.0 0.002 0.002 28.924 28.926 multiply_cannon 9 6.0 0.104 0.188 18.932 19.535 multiply_cannon_loop 9 7.0 0.002 0.003 17.663 18.253 multiply_cannon_multrec 18 8.0 9.395 9.973 16.371 16.946 dbcsr_make_random_matrix 9 4.0 7.493 7.518 10.746 10.768 dbcsr_finalize 27 5.7 0.001 0.001 7.337 7.342 dbcsr_merge_all 18 6.5 3.607 3.614 7.220 7.229 dbcsr_mm_accdrv_process 8199 9.0 1.214 1.454 6.742 6.744 dbcsr_redistribute 9 5.0 3.527 3.534 5.909 5.915 make_m2s 18 6.0 0.001 0.001 5.052 5.058 make_images 18 7.0 0.364 0.366 5.016 5.023 dbcsr_mm_accdrv_process_sort 8199 10.0 4.605 4.609 4.605 4.609 make_images_data 18 8.0 0.001 0.001 2.972 2.974 hybrid_alltoall_any 18 9.0 2.456 2.457 2.927 2.928 mp_alltoall_d11v 27 6.0 2.110 2.122 2.110 2.122 tree_to_linear_d 9 7.0 1.858 1.863 1.858 1.863 dbcsr_data_copy_aa2 18 7.5 1.620 1.625 1.620 1.625 dbcsr_data_release 507 7.7 1.399 1.401 1.399 1.401 mp_sum_l 61 4.9 0.612 1.206 0.612 1.206 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.612 1.205 jit_kernel_multiply 6 10.0 0.923 1.164 0.923 1.164 dbcsr_checksum 6 5.0 1.057 1.068 1.068 1.068 dbcsr_data_new 354 7.4 0.932 1.011 0.932 1.011 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=48.261, 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=19.634, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.395, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.493, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.605, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.607, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.527, 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 0.047 0.048 211.206 211.206 qs_mol_dyn_low 1 2.0 0.004 0.004 209.703 209.739 qs_forces 6 3.8 0.001 0.001 134.490 134.490 qs_energies 6 4.8 0.000 0.000 127.185 127.186 scf_env_do_scf 6 5.8 0.000 0.000 119.741 119.741 scf_env_do_scf_inner_loop 113 6.2 0.006 0.009 111.176 111.176 velocity_verlet 5 3.0 0.003 0.003 98.381 98.429 rebuild_ks_matrix 119 8.1 0.000 0.000 93.928 93.930 qs_ks_build_kohn_sham_matrix 119 9.1 0.019 0.019 93.927 93.929 qs_ks_update_qs_env 119 7.3 0.001 0.001 88.845 88.847 fft_wrap_pw1pw2 2059 12.4 0.043 0.043 70.246 70.292 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 67.378 67.417 qs_vxc_create 119 10.1 0.003 0.003 56.250 56.253 xc_vxc_pw_create 119 11.1 1.520 1.521 56.247 56.250 qmmm_el_coupling 6 3.8 0.000 0.000 39.895 39.904 qmmm_elec_with_gaussian 6 4.8 0.022 0.022 39.889 39.898 xc_pw_derive 714 13.1 0.009 0.009 39.396 39.410 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 38.512 38.694 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.587 10.622 37.814 37.865 qmmm_elec_gaussian_low_G 6 6.8 33.704 33.871 33.704 33.871 pw_gpu_r3dc1d_3d_ps 964 14.0 9.540 9.575 32.377 32.381 qmmm_forces 6 3.8 0.001 0.001 32.331 32.331 qmmm_forces_with_gaussian 6 4.8 0.023 0.024 31.145 31.774 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 29.801 30.428 xc_rho_set_and_dset_create 119 12.1 2.440 2.449 28.034 28.049 xc_pw_divergence 119 12.1 0.005 0.005 26.292 26.308 qmmm_forces_gaussian_low_G 6 6.8 24.784 25.379 24.784 25.379 qs_rho_update_rho_low 119 7.3 0.001 0.001 24.439 24.650 calculate_rho_elec 119 8.3 1.085 1.087 24.438 24.649 sum_up_and_integrate 119 10.1 0.002 0.002 21.207 21.212 integrate_v_rspace 119 11.1 0.020 0.020 21.024 21.029 mp_alltoall_z22v 2059 16.4 17.814 17.970 17.814 17.970 density_rs2pw 119 9.3 0.007 0.007 17.288 17.567 x_to_yz 1095 15.8 2.322 2.342 12.061 12.128 dbcsr_multiply_generic 2598 12.3 0.099 0.100 11.021 11.192 grid_integrate_task_list 119 12.1 10.557 10.562 10.557 10.562 potential_pw2rs 119 12.1 0.034 0.035 10.447 10.448 yz_to_x 964 15.0 1.782 1.788 9.857 9.921 multiply_cannon 2598 13.3 0.222 0.222 9.369 9.642 qs_ks_ddapc 119 10.1 0.002 0.002 9.302 9.303 multiply_cannon_loop 2598 14.3 0.255 0.256 8.878 9.146 pw_gpu_sf 1095 15.8 8.746 8.748 8.746 8.748 init_scf_loop 6 6.8 0.000 0.000 8.561 8.561 pw_gpu_fg 964 15.0 7.909 7.953 7.909 7.953 qs_scf_new_mos 113 7.2 0.001 0.001 7.004 7.005 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.003 7.004 ot_scf_mini 113 9.2 0.002 0.002 6.714 6.716 multiply_cannon_multrec 5196 15.3 3.179 3.200 6.526 6.560 pw_gpu_ffc 1095 15.8 6.404 6.420 6.404 6.420 grid_collocate_task_list 119 9.3 6.027 6.069 6.027 6.069 init_scf_run 6 5.8 0.000 0.000 5.271 5.271 scf_env_initial_rho_setup 6 6.8 0.000 0.000 5.270 5.270 xc_functional_eval 238 13.1 0.003 0.003 5.204 5.208 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.113 5.114 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.017 5.049 qmmm_forces_with_gaussian_LG 6 7.8 5.017 5.048 5.017 5.048 pw_gpu_cff 964 15.0 5.005 5.018 5.005 5.018 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 4.808 4.823 qmmm_elec_with_gaussian_LG 6 7.8 4.808 4.823 4.808 4.823 pw_poisson_solve 125 9.9 0.003 0.003 4.779 4.781 ot_mini 113 10.2 0.001 0.001 4.696 4.698 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=211.206, 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=113.75999999999999, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=33.704, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=24.784, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=17.814, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.587, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=10.557, yerr=0.0 Summary: Performance test took 41 minutes. Status: OK ---> Removed intermediate container db0e9f73159a ---> ff0da1f348a4 Step 45/46 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 65dc7deb3df2 ---> Removed intermediate container 65dc7deb3df2 ---> 64827e276a01 Step 46/46 : ENTRYPOINT [] ---> Running in eddf01f806e4 ---> Removed intermediate container eddf01f806e4 ---> a9fc402d5d2c [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built a9fc402d5d2c Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-perf-cuda-volta:master Pushing new image... done. #################### Running Image cp2k-perf-cuda-volta #################### Uploading artifacts... done EndDate: 2026-06-27 08:04:34+00:00