StartDate: 2026-10-01 00:07:18+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: f2099e58543d41b9fa86409ce7ed94927378ad0a CommitTime: 2026-09-30 20:38:21 +0800 CommitAuthor: RTChou76 CommitSubject: Store complex k-point ADMM overlap and projection in CFM (#6138) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=f2099e58543d41b9fa86409ce7ed94927378ad0a 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 500.3MB Step 1/47 : FROM docker.io/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 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 15a17189b2df: Waiting 02cb0e091e33: Waiting 2cd52cbb1ebe: Waiting 9c3d619183d2: Waiting 6e8af4fd0a07: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 2cd52cbb1ebe: Verifying Checksum 6e8af4fd0a07: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Verifying Checksum 9c3d619183d2: Download complete 7f7602a82106: Verifying Checksum 7f7602a82106: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 6cb9b761b877: Verifying Checksum 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: 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/ ---> Using cache ---> edd0ada5e677 Step 11/47 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 68ea2b985f87 Step 12/47 : RUN ./install_cp2k_toolchain.sh --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --with-libgint=install --with-sirius=install --gpu-ver=V100 --dry-run ---> Using cache ---> a38fb9321147 Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 94f36f5b034f Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 768a78d46ebf Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> b42b630cb117 Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 8f5c625f5713 Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> c7b140e0f58f Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 5979afc9abe9 Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 318e78a2de86 Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> eb252e02a94c Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> d96c6764f4ce Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> ae7b511f1ef7 Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 450ceae938d1 Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 70f6aae093f4 Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> 99921a6a46a5 Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in 1a2a4ae1f30a ==================== Installing GSL ==================== wget --tries=5 --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 1a2a4ae1f30a ---> fa8eff548112 Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> 45214e6f4b20 Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in c12bfead9d02 ==================== Installing HDF5 ==================== wget --tries=5 --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 123.00 seconds. ==================== Installing libvdwxc ==================== wget --tries=5 --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 --tries=5 --quiet https://www.cp2k.org/static/downloads/spglib-2.7.0.tar.gz -O spglib-2.7.0.tar.gz spglib-2.7.0.tar.gz: OK Checksum of spglib-2.7.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-2.7.0 Step spglib took 5.00 seconds. ==================== Installing libvori ==================== wget --tries=5 --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 12.00 seconds. Step libsmeagol took 0.00 seconds. Step libfci took 0.00 seconds. ==================== Installing fmt ==================== wget --tries=5 --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 c12bfead9d02 ---> f6dcabd191c7 Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> 92be8a2be0fd Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in b2973f53b763 Step dftd4 took 0.00 seconds. ==================== Installing tblite ==================== wget --tries=5 --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 41.00 seconds. ==================== Installing pugixml ==================== wget --tries=5 --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 --tries=5 --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 20.00 seconds. ==================== Installing SpLA ==================== wget --tries=5 --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 --tries=5 --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 425.00 seconds. Step trexio took 0.00 seconds. Step MCL took 0.00 seconds. ---> Removed intermediate container b2973f53b763 ---> 96e1d0d71896 Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> 6dc735f544f3 Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in 904ae7bb6a50 ==================== Installing DBCSR ==================== wget --tries=5 --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 122.00 seconds. ---> Removed intermediate container 904ae7bb6a50 ---> 552e880fc59a Step 33/47 : WORKDIR /opt/cp2k ---> Running in c933445f161c ---> Removed intermediate container c933445f161c ---> c179f9e17027 Step 34/47 : COPY ./src ./src ---> c70b9a5cf526 Step 35/47 : COPY ./data ./data ---> 161d97598436 Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> 37e18905f0fa Step 37/47 : COPY ./cmake ./cmake ---> a6325f9d4b78 Step 38/47 : COPY ./CMakeLists.txt . ---> dcaac93a1893 Step 39/47 : COPY ./CMakePresets.json . ---> 81a40c71e5b4 Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 1be7bc13ce9f Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 7ed981db14e4 ==================== 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 CUDA Libxc (7.1.2) -- 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.so (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 f2008-findloc -- Performing Test f2008-findloc - 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: ON - LibXC - Include directories: LIBXC_CPU_INCLUDE_DIRS-NOTFOUND - Libraries: Libxc::xc - 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 (0.8s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 7ed981db14e4 ---> d33cc4507092 Step 42/47 : COPY ./benchmarks ./benchmarks ---> aeeea4b28b8a Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> d637bca9ae26 Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> e645e94ae42c Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 4b6d2f5d700d ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc libxc_gpu 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 89 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 0.031 104.287 104.287 qs_mol_dyn_low 1 2.0 0.004 0.005 103.858 103.861 qs_forces 11 3.9 0.002 0.002 103.809 103.809 qs_energies 11 4.9 0.002 0.002 92.657 92.657 scf_env_do_scf 11 5.9 0.001 0.001 77.448 77.448 velocity_verlet 10 3.0 0.002 0.002 64.966 64.984 scf_env_do_scf_inner_loop 108 6.5 0.006 0.008 63.572 63.572 rebuild_ks_matrix 119 8.3 0.001 0.001 27.270 27.271 qs_ks_build_kohn_sham_matrix 119 9.3 0.025 0.025 27.269 27.270 dbcsr_multiply_generic 2286 12.5 0.149 0.150 25.539 25.662 qs_ks_update_qs_env 119 7.6 0.001 0.001 25.271 25.271 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.133 22.146 calculate_rho_elec 119 8.7 0.878 0.880 22.132 22.145 qs_scf_new_mos 108 7.5 0.001 0.001 21.161 21.170 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.160 21.169 ot_scf_mini 108 9.5 0.003 0.003 19.185 19.186 fft_wrap_pw1pw2 1201 11.6 0.023 0.023 16.726 16.758 sum_up_and_integrate 119 10.3 0.004 0.004 14.489 14.591 integrate_v_rspace 119 11.3 0.344 0.346 14.395 14.499 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.380 14.405 init_scf_loop 11 6.9 0.001 0.001 13.815 13.816 multiply_cannon 2286 13.5 0.346 0.348 12.835 12.863 multiply_cannon_loop 2286 14.5 0.275 0.275 11.742 11.778 ot_mini 108 10.5 0.001 0.001 11.052 11.053 make_m2s 4572 13.5 0.046 0.046 10.966 10.975 density_rs2pw 119 9.7 0.008 0.008 10.837 10.963 make_images 4572 14.5 1.143 1.147 10.787 10.794 prepare_preconditioner 11 7.9 0.000 0.000 10.519 10.521 make_preconditioner 11 8.9 0.000 0.000 10.519 10.521 grid_collocate_task_list 119 9.7 10.387 10.483 10.387 10.483 make_full_inverse_cholesky 11 9.9 0.002 0.002 9.436 9.704 pw_gpu_r3dc1d_3d_ps 606 13.1 2.305 2.314 8.605 8.607 pw_gpu_c1dr3d_3d_ps 595 14.2 2.183 2.201 8.092 8.126 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.906 8.043 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.807 7.807 grid_integrate_task_list 119 12.3 7.625 7.728 7.625 7.728 init_scf_run 11 5.9 0.000 0.000 6.763 6.763 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.763 6.763 qs_ot_get_derivative 108 11.5 0.002 0.002 6.758 6.758 make_images_data 4572 15.5 0.057 0.058 6.439 6.447 potential_pw2rs 119 12.3 0.035 0.035 6.426 6.428 multiply_cannon_multrec 4572 15.5 2.044 2.073 6.292 6.330 hybrid_alltoall_any 4572 16.5 4.825 4.842 6.213 6.219 copy_dbcsr_to_fm 153 11.3 0.144 0.146 5.533 5.539 transfer_dbcsr_to_fm 11 10.9 0.031 0.033 5.134 5.135 dbcsr_to_fm_plan_create 11 12.9 4.237 4.262 4.797 4.811 mp_alltoall_z22v 1201 15.6 4.270 4.301 4.270 4.301 ot_diis_step 108 11.5 0.006 0.006 4.270 4.270 build_core_ppl_forces 11 5.9 4.053 4.163 4.053 4.163 build_core_hamiltonian_matrix 11 6.9 0.001 0.002 3.984 4.053 wfi_extrapolate 11 7.9 0.001 0.001 3.974 3.974 dbcsr_mm_accdrv_process 9594 16.2 0.956 0.966 3.862 3.870 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.706 3.709 apply_single 119 13.6 0.001 0.001 3.706 3.708 mp_waitall_1 64495 16.9 3.604 3.604 3.604 3.604 qs_ot_get_p 119 10.4 0.001 0.001 3.587 3.588 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.451 3.461 calculate_dm_sparse 119 9.5 0.001 0.001 3.378 3.389 multiply_cannon_sync_h2d 4572 15.5 3.070 3.145 3.070 3.145 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.101 3.102 transfer_rs2pw 487 10.6 0.008 0.009 2.601 2.786 qs_create_task_list 11 7.9 0.000 0.000 2.576 2.654 generate_qs_task_list 11 8.9 1.176 1.189 2.575 2.653 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.645 2.646 yz_to_x 606 14.1 0.445 0.447 2.624 2.634 pw_poisson_solve 119 10.3 0.003 0.003 2.603 2.606 x_to_yz 595 15.2 0.474 0.477 2.565 2.581 cp_fm_cholesky_invert 11 10.9 2.387 2.387 2.387 2.387 transfer_rs2pw_140 130 11.5 1.497 1.509 2.165 2.358 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.352 2.354 calculate_first_density_matrix 1 7.0 0.000 0.000 2.335 2.335 qs_ot_p2m_diag 50 11.0 0.086 0.087 2.324 2.326 jit_kernel_multiply 10 15.6 2.307 2.307 2.307 2.307 pw_gpu_fg 606 14.1 2.266 2.273 2.266 2.273 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.199 2.200 build_core_ppl 11 7.9 2.074 2.125 2.074 2.125 dbcsr_complete_redistribute 318 12.2 0.739 0.765 1.845 2.113 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=104.287, 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=72.94300000000001, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.387, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.625, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.825, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.27, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="dbcsr_to_fm_plan_create", label="dbcsr_to_fm_plan_create", y=4.237, 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 0.030 95.080 95.080 qs_mol_dyn_low 1 2.0 0.004 0.005 94.638 94.640 qs_forces 11 3.9 0.002 0.002 94.591 94.591 qs_energies 11 4.9 0.001 0.001 83.741 83.744 scf_env_do_scf 11 5.9 0.001 0.001 68.210 68.211 velocity_verlet 10 3.0 0.001 0.002 60.336 60.352 scf_env_do_scf_inner_loop 96 6.5 0.005 0.008 54.523 54.523 rebuild_ks_matrix 107 8.3 0.001 0.001 24.794 24.795 qs_ks_build_kohn_sham_matrix 107 9.3 0.022 0.022 24.794 24.794 dbcsr_multiply_generic 1966 12.4 0.128 0.128 23.781 23.787 qs_ks_update_qs_env 107 7.6 0.001 0.001 22.675 22.675 qs_scf_new_mos 96 7.5 0.001 0.001 19.094 19.097 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.093 19.096 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.486 17.503 calculate_rho_elec 107 8.7 0.770 0.774 17.486 17.503 ot_scf_mini 96 9.5 0.003 0.003 17.370 17.371 fft_wrap_pw1pw2 1081 11.6 0.020 0.020 15.033 15.065 init_scf_loop 11 6.9 0.001 0.001 13.629 13.629 sum_up_and_integrate 107 10.3 0.004 0.004 13.381 13.385 integrate_v_rspace 107 11.3 0.311 0.312 13.300 13.304 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 12.923 12.965 multiply_cannon 1966 13.4 0.292 0.299 11.931 12.147 multiply_cannon_loop 1966 14.4 0.235 0.236 10.817 10.831 make_m2s 3932 13.4 0.039 0.039 10.343 10.564 make_images 3932 14.4 1.077 1.165 10.189 10.408 prepare_preconditioner 11 7.9 0.000 0.000 10.329 10.342 make_preconditioner 11 8.9 0.000 0.000 10.329 10.342 ot_mini 96 10.5 0.001 0.001 10.042 10.042 density_rs2pw 107 9.7 0.007 0.007 9.699 9.818 make_full_inverse_cholesky 11 9.9 0.002 0.002 9.215 9.473 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.293 8.293 pw_gpu_r3dc1d_3d_ps 546 13.1 2.106 2.185 7.809 7.809 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.644 7.752 grid_integrate_task_list 107 12.3 7.248 7.250 7.248 7.250 pw_gpu_c1dr3d_3d_ps 535 14.2 1.934 1.958 7.198 7.230 grid_collocate_task_list 107 9.7 6.994 7.085 6.994 7.085 init_scf_run 11 5.9 0.000 0.000 6.621 6.621 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.621 6.621 make_images_data 3932 15.4 0.049 0.049 6.148 6.168 qs_ot_get_derivative 96 11.5 0.001 0.002 6.037 6.038 hybrid_alltoall_any 3932 16.4 4.431 4.626 5.953 5.972 multiply_cannon_multrec 3932 15.4 1.781 1.807 5.926 5.957 potential_pw2rs 107 12.3 0.031 0.031 5.740 5.741 copy_dbcsr_to_fm 147 11.2 0.151 0.167 5.437 5.456 transfer_dbcsr_to_fm 11 10.9 0.034 0.040 5.060 5.083 dbcsr_to_fm_plan_create 11 12.9 4.266 4.271 4.715 4.726 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.145 4.221 ot_diis_step 96 11.5 0.005 0.005 3.985 3.985 build_core_ppl_forces 11 5.9 3.876 3.960 3.876 3.960 mp_alltoall_z22v 1081 15.6 3.857 3.953 3.857 3.953 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.785 3.817 dbcsr_mm_accdrv_process 8450 16.1 0.740 0.885 3.804 3.806 wfi_extrapolate 11 7.9 0.001 0.001 3.758 3.758 mp_waitall_1 55487 16.8 3.488 3.745 3.488 3.745 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.627 3.630 apply_single 107 13.6 0.001 0.001 3.626 3.630 qs_create_task_list 11 7.9 0.000 0.000 3.276 3.317 generate_qs_task_list 11 8.9 1.390 1.402 3.276 3.317 calculate_dm_sparse 107 9.5 0.001 0.001 3.131 3.132 qs_ot_get_p 107 10.4 0.001 0.001 3.098 3.098 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.086 3.087 multiply_cannon_sync_h2d 3932 15.4 2.766 2.824 2.766 2.824 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.751 2.752 jit_kernel_multiply 12 15.7 2.536 2.677 2.536 2.677 yz_to_x 546 14.1 0.391 0.398 2.402 2.482 transfer_rs2pw 439 10.6 0.007 0.007 2.323 2.463 calculate_first_density_matrix 1 7.0 0.000 0.000 2.428 2.428 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.316 2.317 pw_poisson_solve 107 10.3 0.002 0.003 2.292 2.294 x_to_yz 535 15.2 0.415 0.417 2.261 2.268 cp_fm_cholesky_invert 11 10.9 2.263 2.263 2.263 2.263 dbcsr_complete_redistribute 306 12.1 0.736 0.759 1.848 2.105 transfer_rs2pw_140 118 11.5 1.337 1.356 1.934 2.084 qs_ot_p2m_diag 44 11.0 0.077 0.078 2.038 2.039 pw_gpu_fg 546 14.1 2.012 2.017 2.012 2.017 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 1.988 1.988 build_core_ppl 11 7.9 1.955 1.982 1.955 1.982 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.650 1.909 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=95.08, 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=68.265, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.248, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.994, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.431, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="dbcsr_to_fm_plan_create", label="dbcsr_to_fm_plan_create", y=4.266, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=3.876, 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 0.042 0.043 240.406 240.406 qs_mol_dyn_low 1 2.0 0.004 0.004 239.715 239.718 qs_forces 11 3.9 0.002 0.002 239.667 239.667 qs_energies 11 4.9 0.001 0.001 208.623 208.623 velocity_verlet 10 3.0 0.001 0.002 189.081 189.098 scf_env_do_scf 11 5.9 0.001 0.002 188.328 188.329 scf_env_do_scf_inner_loop 106 6.8 0.006 0.008 163.022 163.022 rebuild_ks_matrix 117 8.5 0.001 0.001 122.758 122.760 qs_ks_build_kohn_sham_matrix 117 9.5 0.025 0.025 122.757 122.759 qs_ks_update_qs_env 120 7.8 0.001 0.001 109.182 109.186 fft_wrap_pw1pw2 2000 12.9 0.045 0.046 68.301 68.311 fft_wrap_pw1pw2_200 1298 14.3 0.008 0.009 64.736 64.757 qs_vxc_create 117 10.5 0.002 0.002 64.628 64.637 xc_vxc_pw_create 117 11.5 1.422 1.429 64.625 64.634 qs_rho_update_rho_low 117 7.9 0.001 0.001 61.233 61.244 calculate_rho_elec 117 8.9 1.206 1.208 61.233 61.243 sum_up_and_integrate 117 10.5 0.005 0.005 44.256 44.346 integrate_v_rspace 117 11.5 0.212 0.212 44.081 44.170 grid_collocate_task_list 117 9.9 42.037 42.145 42.037 42.145 xc_pw_derive 702 13.5 0.008 0.008 37.852 37.877 xc_rho_set_and_dset_create 117 12.5 0.897 0.903 37.643 37.673 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.136 10.164 36.535 36.591 grid_integrate_task_list 117 12.5 33.188 33.273 33.188 33.273 pw_gpu_r3dc1d_3d_ps 947 14.5 9.110 9.118 31.708 31.753 init_scf_loop 14 6.8 0.001 0.001 25.258 25.258 xc_pw_divergence 117 12.5 0.005 0.005 25.177 25.192 mp_alltoall_z22v 2000 16.9 18.317 18.408 18.317 18.408 density_rs2pw 117 9.9 0.008 0.009 17.957 18.078 dbcsr_multiply_generic 2035 12.5 0.139 0.142 17.634 17.712 xc_functional_eval 117 13.5 0.002 0.002 17.104 17.111 pbe_lda_eval 117 14.5 17.102 17.109 17.102 17.109 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 16.509 16.699 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.335 14.335 qs_scf_new_mos 106 7.8 0.001 0.001 13.157 13.158 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.157 13.157 x_to_yz 1053 16.2 2.323 2.326 12.028 12.067 ot_scf_mini 106 9.8 0.003 0.003 11.775 11.778 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.043 11.043 potential_pw2rs 117 12.5 0.055 0.056 10.681 10.685 yz_to_x 947 15.5 1.697 1.703 10.309 10.358 prepare_preconditioner 14 7.8 0.000 0.000 10.097 10.102 make_preconditioner 14 8.8 0.000 0.000 10.097 10.102 multiply_cannon 2035 13.5 0.294 0.297 8.857 8.862 init_scf_run 11 5.9 0.000 0.000 8.775 8.775 scf_env_initial_rho_setup 11 6.9 0.000 0.001 8.774 8.774 build_core_ppl_forces 11 5.9 8.381 8.557 8.381 8.557 pw_gpu_sf 1053 16.2 8.320 8.321 8.320 8.321 multiply_cannon_loop 2035 14.5 0.239 0.240 7.890 7.899 pw_gpu_fg 947 15.5 7.727 7.788 7.727 7.788 make_m2s 4070 13.5 0.042 0.043 7.265 7.265 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.098 7.143 ot_mini 106 10.8 0.001 0.001 7.114 7.115 make_images 4070 14.5 0.944 0.959 7.091 7.093 wfi_extrapolate 11 7.9 0.001 0.001 6.906 6.906 pw_gpu_ffc 1053 16.2 6.034 6.077 6.034 6.077 make_full_inverse_cholesky 14 9.8 0.000 0.000 5.468 5.613 build_overlap_matrix_low 22 6.9 5.197 5.201 5.271 5.274 build_kinetic_matrix_low 22 6.9 5.005 5.010 5.092 5.097 pw_gpu_cff 947 15.5 4.502 4.526 4.502 4.526 pw_poisson_solve 117 10.5 0.003 0.003 4.497 4.499 qs_ot_get_derivative 106 11.8 0.002 0.002 4.414 4.415 transfer_rs2pw 479 10.8 0.009 0.010 4.107 4.269 multiply_cannon_multrec 4070 15.5 1.707 1.721 4.115 4.131 make_full_single_inverse 14 9.8 0.002 0.002 4.061 4.062 make_images_data 4070 15.5 0.052 0.053 3.858 3.875 pw_derive 1053 13.8 3.824 3.843 3.824 3.843 hybrid_alltoall_any 4070 16.5 2.693 2.703 3.638 3.653 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.610 3.638 transfer_rs2pw_200 128 11.7 2.459 2.502 3.400 3.570 copy_dbcsr_to_fm 143 10.8 0.086 0.086 3.468 3.475 mp_waitall_1 57459 16.9 3.290 3.302 3.290 3.302 build_core_ppl 11 7.9 3.236 3.278 3.236 3.278 transfer_dbcsr_to_fm 14 10.8 0.004 0.006 3.108 3.110 transfer_pw2rs 479 13.4 0.006 0.006 2.952 2.953 dbcsr_to_fm_plan_create 14 12.8 2.616 2.730 2.928 2.928 ot_diis_step 106 11.8 0.005 0.005 2.679 2.680 fft_wrap_pw1pw2_70 234 13.2 0.001 0.002 2.579 2.607 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.528 2.529 pw_copy 1755 13.0 2.521 2.525 2.521 2.525 dbcsr_sym_matrix_vector_mult 1269 12.5 0.034 0.034 2.491 2.492 transfer_pw2rs_200 128 14.1 1.509 1.511 2.360 2.361 qs_create_task_list 11 7.9 0.000 0.000 2.346 2.359 generate_qs_task_list 11 8.9 1.310 1.313 2.346 2.358 gev_build_subspace 23 11.5 0.010 0.010 2.327 2.327 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.291 2.292 apply_single 120 13.8 0.001 0.001 2.290 2.291 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.153 2.154 2.159 2.160 dbcsr_mm_accdrv_process 9388 16.2 0.597 0.715 2.144 2.148 calculate_dm_sparse 117 9.7 0.001 0.001 2.050 2.054 pw_poisson_set 118 11.5 0.004 0.004 2.007 2.009 qs_ot_get_derivative_taylor 89 12.9 0.003 0.003 1.964 1.965 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.805 1.806 multiply_cannon_sync_h2d 4070 15.5 1.781 1.796 1.781 1.796 pw_integral_ab_c1d_c1d_gs 117 11.5 1.753 1.755 1.777 1.778 qs_ot_get_p 120 10.5 0.001 0.001 1.699 1.703 pw_axpy 1170 12.0 1.500 1.503 1.500 1.503 dbcsr_complete_redistribute 309 11.8 0.530 0.541 1.327 1.474 dbcsr_special_finalize 6105 15.5 0.033 0.034 1.427 1.432 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.389 1.389 dbcsr_merge_single_wm 4070 16.5 0.128 0.129 1.316 1.321 cp_fm_cholesky_invert 14 10.8 1.315 1.315 1.315 1.315 mp_sendrecv_dv 479 12.8 1.164 1.285 1.164 1.285 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.121 1.269 calculate_rho_core 11 7.9 0.161 0.162 1.210 1.255 multiply_cannon_metrocomm1 4070 15.5 0.012 0.012 1.202 1.240 dbcsr_dot 1125 12.2 1.129 1.131 1.208 1.212 jit_kernel_multiply 11 15.2 1.052 1.170 1.052 1.170 calculate_first_density_matrix 1 7.0 0.000 0.000 1.081 1.081 dbcsr_sort_data 4070 17.5 0.910 0.915 0.910 0.915 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.902 0.904 qs_ot_p2m_diag 19 11.0 0.036 0.036 0.811 0.811 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.805 0.805 dbcsr_copy 7812 13.3 0.191 0.192 0.779 0.780 build_core_ppnl_forces 11 5.9 0.760 0.776 0.760 0.776 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.758 0.760 calculate_ptrace_kp 234 9.5 0.001 0.001 0.757 0.759 grid_create_task_list 11 9.9 0.728 0.731 0.728 0.731 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.568 0.708 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.684 0.689 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.687 0.687 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.658 0.658 cp_fm_diag_elpa_base 19 14.0 0.648 0.651 0.658 0.658 cp_fm_cholesky_decompose 28 10.5 0.644 0.646 0.644 0.646 dbcsr_finalize 4471 13.9 0.057 0.058 0.624 0.630 mp_sum_d 3821 11.6 0.446 0.629 0.446 0.629 make_images_pack 4070 15.5 0.601 0.604 0.615 0.617 qs_init_subsys 1 2.0 0.001 0.001 0.607 0.607 qs_env_setup 1 3.0 0.000 0.000 0.599 0.600 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.599 0.600 pw_env_rebuild 1 5.0 0.000 0.000 0.599 0.600 cp_fm_uplo_to_full 47 13.4 0.432 0.582 0.432 0.582 pw_grid_setup 4 6.0 0.000 0.000 0.575 0.575 pw_grid_setup_internal 4 7.0 0.007 0.007 0.564 0.565 transfer_rs2pw_70 117 11.9 0.374 0.375 0.547 0.555 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.540 0.542 dbcsr_merge_all 4084 15.1 0.180 0.180 0.533 0.538 dbcsr_copy_into_existing 22 7.9 0.535 0.536 0.535 0.536 make_basis_sm 14 9.3 0.001 0.001 0.520 0.521 acc_transpose_blocks 4070 15.5 0.021 0.021 0.503 0.506 pw_zero 585 13.0 0.498 0.501 0.498 0.501 dbcsr_mm_accdrv_process_sort 9388 17.2 0.495 0.499 0.495 0.499 mp_alltoall_d11v 1442 13.8 0.465 0.473 0.465 0.473 transfer_pw2rs_70 117 14.5 0.296 0.296 0.458 0.460 pw_grid_sort 4 8.0 0.333 0.334 0.453 0.454 mp_sum_l 6134 13.5 0.362 0.440 0.362 0.440 dbcsr_sort_indices 10772 16.5 0.420 0.423 0.420 0.423 calculate_ecore_overlap 22 5.9 0.002 0.002 0.212 0.419 parallel_gemm_fm_cosma 96 8.9 0.405 0.406 0.405 0.406 compute_matrix_w 11 5.9 0.000 0.000 0.391 0.392 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.391 0.392 ot_scf_init 14 7.8 0.002 0.002 0.385 0.390 reorthogonalize_vectors 10 9.0 0.000 0.000 0.370 0.371 mp_alltoall_i22 476 13.8 0.194 0.339 0.194 0.339 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.217 0.218 0.330 0.331 mp_alltoall_i 14 13.8 0.209 0.330 0.209 0.330 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.314 0.314 dbcsr_add_d 1795 13.1 0.003 0.003 0.310 0.311 dbcsr_add_anytype 1795 14.1 0.165 0.167 0.307 0.308 distribute_tasks 11 9.9 0.293 0.293 0.293 0.293 integrate_v_core_rspace 11 7.9 0.069 0.070 0.276 0.277 pw_scale 468 12.0 0.275 0.275 0.275 0.275 setup_rec_index_2d 4070 14.5 0.273 0.275 0.273 0.275 multiply_cannon_multrec_finali 2035 16.5 0.004 0.005 0.264 0.267 dbcsr_mm_multrec_finalize 2035 17.5 0.020 0.021 0.260 0.262 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.256 0.257 dbcsr_make_untransposed_blocks 2481 13.4 0.231 0.232 0.243 0.243 dbcsr_mm_sched_finalize 2035 18.5 0.235 0.238 0.240 0.243 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=240.406, 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=119.626, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.037, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.188, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.317, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=17.102, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.136, 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 0.239 0.239 801.745 801.746 qs_mol_dyn_low 1 2.0 0.004 0.004 799.499 799.502 qs_forces 11 3.9 0.002 0.002 799.452 799.452 qs_energies 11 4.9 0.001 0.001 717.985 717.986 scf_env_do_scf 11 5.9 0.001 0.002 680.271 680.272 velocity_verlet 10 3.0 0.001 0.002 635.455 635.472 scf_env_do_scf_inner_loop 106 6.8 0.006 0.008 612.082 612.082 rebuild_ks_matrix 117 8.5 0.001 0.001 522.617 522.621 qs_ks_build_kohn_sham_matrix 117 9.5 0.026 0.026 522.616 522.620 qs_ks_update_qs_env 119 7.8 0.001 0.001 455.317 455.323 fft_wrap_pw1pw2 3053 12.6 0.070 0.070 428.342 428.371 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 410.851 410.869 qs_vxc_create 117 10.5 0.002 0.002 285.916 285.925 xc_vxc_pw_create 117 11.5 4.683 4.692 285.913 285.923 qs_rho_update_rho_low 117 7.9 0.001 0.001 222.739 222.747 calculate_rho_elec 234 8.9 6.697 6.702 222.737 222.745 pw_gpu_r3dc1d_3d_ps 1532 14.1 120.763 120.882 214.472 214.490 pw_gpu_c1dr3d_3d_ps 1521 15.1 118.844 119.025 213.782 213.793 sum_up_and_integrate 117 10.5 0.007 0.007 184.636 184.933 xc_pw_derive 702 13.5 0.011 0.011 184.731 184.785 integrate_v_rspace 234 11.5 0.421 0.421 183.808 184.111 density_rs2pw 234 9.9 0.021 0.021 161.473 161.888 xc_rho_set_and_dset_create 117 12.5 5.885 5.904 156.651 156.729 xc_pw_divergence 117 12.5 0.006 0.006 123.357 123.448 potential_pw2rs 234 12.5 0.270 0.276 95.716 95.783 grid_integrate_task_list 234 12.5 87.670 88.040 87.670 88.040 mp_alltoall_z22v 3053 16.6 69.743 69.914 69.743 69.914 init_scf_loop 13 6.8 0.001 0.001 68.142 68.142 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 68.046 68.047 xc_functional_eval 234 13.5 0.004 0.004 56.057 56.108 libxc_spin_unpolarized_eval 234 14.5 55.594 55.646 56.054 56.104 grid_collocate_task_list 234 9.9 54.458 54.879 54.458 54.879 yz_to_x 1532 15.1 7.600 7.656 43.317 43.493 x_to_yz 1521 16.1 8.662 8.676 42.688 42.754 transfer_rs2pw 947 10.9 0.020 0.020 34.507 34.986 pw_gpu_fg 1532 15.1 32.374 32.417 32.374 32.417 pw_gpu_sf 1521 16.1 31.452 31.539 31.452 31.539 transfer_rs2pw_400 245 11.8 24.899 24.946 30.225 30.686 transfer_pw2rs 947 13.5 0.016 0.016 28.587 28.590 transfer_pw2rs_400 245 14.3 20.468 20.573 25.447 25.458 init_scf_run 11 5.9 0.000 0.000 24.267 24.267 scf_env_initial_rho_setup 11 6.9 0.000 0.001 24.266 24.266 pw_gpu_ffc 1521 16.1 20.773 20.812 20.773 20.812 wfi_extrapolate 11 7.9 0.001 0.001 20.641 20.641 dbcsr_multiply_generic 2100 12.6 0.142 0.146 18.287 18.599 pw_gpu_cff 1532 15.1 17.866 17.870 17.866 17.870 pw_poisson_solve 117 10.5 0.003 0.003 16.615 16.619 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 13.746 13.752 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 13.236 13.411 qs_scf_new_mos 106 7.8 0.001 0.001 13.380 13.381 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.379 13.380 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 12.985 12.985 ot_scf_mini 106 9.8 0.003 0.003 11.998 12.005 pw_derive 1053 13.8 11.845 11.904 11.845 11.904 prepare_preconditioner 13 7.8 0.000 0.000 9.655 9.658 make_preconditioner 13 8.8 0.000 0.000 9.655 9.658 multiply_cannon 2100 13.6 0.301 0.302 9.133 9.159 pw_copy 2223 13.1 8.638 8.639 8.638 8.639 mp_waitall_1 59747 17.0 8.353 8.385 8.353 8.385 multiply_cannon_loop 2100 14.6 0.250 0.250 8.148 8.168 pw_integral_ab_c1d_c1d_gs 117 11.5 8.014 8.081 8.136 8.143 ot_mini 106 10.8 0.001 0.001 7.264 7.267 make_m2s 4200 13.6 0.042 0.043 7.245 7.246 make_images 4200 14.6 0.966 0.973 7.071 7.072 mp_sendrecv_dv 947 12.9 6.477 6.984 6.477 6.984 qs_env_update_s_mstruct 11 6.9 0.000 0.000 6.807 6.824 build_core_ppl_forces 11 5.9 6.177 6.345 6.177 6.345 pw_poisson_set 118 11.5 0.005 0.006 6.275 6.280 pw_axpy 1638 11.7 5.850 5.886 5.850 5.886 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 5.840 5.885 make_full_inverse_cholesky 13 9.8 0.000 0.000 5.203 5.335 calculate_rho_core 11 7.9 0.438 0.439 4.869 4.922 build_overlap_matrix_low 22 6.9 4.491 4.493 4.558 4.560 qs_ot_get_derivative 106 11.8 0.002 0.002 4.550 4.555 build_kinetic_matrix_low 22 6.9 4.312 4.320 4.389 4.400 multiply_cannon_multrec 4200 15.6 1.758 1.793 4.263 4.292 make_full_single_inverse 13 9.8 0.002 0.002 3.911 3.912 make_images_data 4200 15.6 0.056 0.056 3.819 3.823 transfer_rs2pw_140 234 11.9 2.673 2.694 3.592 3.626 hybrid_alltoall_any 4200 16.6 2.659 2.661 3.596 3.601 copy_dbcsr_to_fm 138 10.8 0.079 0.080 3.388 3.395 transfer_dbcsr_to_fm 13 10.8 0.003 0.005 3.043 3.046 dbcsr_to_fm_plan_create 13 12.8 2.406 2.435 2.854 2.866 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.778 2.790 ot_diis_step 106 11.8 0.005 0.005 2.693 2.693 transfer_pw2rs_140 234 14.5 1.609 1.612 2.528 2.536 build_core_ppl 11 7.9 2.478 2.524 2.478 2.524 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.471 2.471 dbcsr_sym_matrix_vector_mult 1206 12.5 0.033 0.033 2.433 2.434 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.275 2.286 apply_single 119 13.8 0.001 0.001 2.274 2.285 gev_build_subspace 22 11.5 0.009 0.010 2.283 2.283 dbcsr_mm_accdrv_process 9484 16.3 0.691 0.773 2.242 2.249 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.101 2.103 2.106 2.108 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.098 2.103 calculate_dm_sparse 117 9.7 0.001 0.001 2.079 2.088 pw_zero 702 12.6 2.056 2.068 2.056 2.068 multiply_cannon_sync_h2d 4200 15.6 1.820 1.930 1.820 1.930 qs_init_subsys 1 2.0 0.001 0.001 1.923 1.923 qs_env_setup 1 3.0 0.000 0.000 1.916 1.916 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 1.915 1.916 pw_env_rebuild 1 5.0 0.000 0.000 1.915 1.916 pw_grid_setup 4 6.0 0.000 0.000 1.847 1.848 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.832 1.833 pw_grid_setup_internal 4 7.0 0.019 0.020 1.815 1.816 qs_ot_get_p 119 10.6 0.001 0.001 1.748 1.754 qs_create_task_list 11 7.9 0.000 0.000 1.716 1.753 generate_qs_task_list 11 8.9 0.869 0.878 1.716 1.752 pw_grid_sort 4 8.0 1.108 1.111 1.490 1.495 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.435 1.435 dbcsr_special_finalize 6300 15.6 0.035 0.035 1.425 1.426 dbcsr_complete_redistribute 299 11.7 0.517 0.521 1.261 1.391 dbcsr_merge_single_wm 4200 16.6 0.130 0.133 1.312 1.312 integrate_v_core_rspace 11 7.9 0.148 0.148 1.302 1.305 multiply_cannon_metrocomm1 4200 15.6 0.012 0.012 1.229 1.290 dbcsr_dot 1134 12.2 1.127 1.127 1.202 1.217 cp_fm_cholesky_invert 13 10.8 1.208 1.208 1.208 1.208 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.063 1.194 calculate_first_density_matrix 1 7.0 0.000 0.000 1.169 1.169 pw_scale 585 11.9 1.142 1.149 1.142 1.149 jit_kernel_multiply 12 15.0 1.051 1.127 1.051 1.127 mp_sum_l 6329 13.5 0.757 1.037 0.757 1.037 mp_sum_d 3883 11.6 0.736 0.980 0.736 0.980 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.927 0.928 fft_wrap_pw1pw2_20 468 13.2 0.002 0.002 0.897 0.926 dbcsr_sort_data 4200 17.6 0.903 0.905 0.903 0.905 qs_ot_p2m_diag 19 11.0 0.034 0.035 0.827 0.828 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.803 0.805 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=801.745, 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=349.13100000000003, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=120.763, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=118.844, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=87.67, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=69.743, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=55.594, 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 0.025 0.027 85.765 85.766 qs_energies 1 2.0 0.001 0.001 84.422 84.422 scf_env_do_scf 1 3.0 0.000 0.000 83.418 83.418 scf_env_do_scf_inner_loop 10 4.0 0.004 0.005 83.418 83.418 qs_scf_new_mos_kp 10 5.0 0.000 0.000 80.884 80.957 do_general_diag_kp 10 6.0 33.132 33.161 80.884 80.957 cp_cfm_geeig_local 15008 7.0 29.771 30.180 29.771 30.180 kpoint_density_transform 10 7.0 0.014 0.014 16.371 16.371 kpoint_density_transform_regul 10 8.0 0.149 0.156 16.348 16.348 kp_density_fft 10 9.0 1.854 1.855 12.874 12.875 k_grid_to_cell_fft 910 10.0 2.529 2.563 9.121 9.263 fft3d_s 28881 11.0 6.566 6.675 6.592 6.700 mp_alltoall_z11v 910 10.0 1.899 2.039 1.899 2.039 qs_ks_update_qs_env 10 5.0 0.000 0.000 1.867 1.941 rebuild_ks_matrix 10 6.0 0.000 0.000 1.734 1.807 qs_ks_build_kohn_sham_matrix 10 7.0 0.008 0.008 1.734 1.807 copy_fm_to_dbcsr 8860 9.0 0.048 0.048 1.740 1.757 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="ZnO", label="ZnO", y=85.765, 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=11.86800000000001, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="do_general_diag_kp", label="do_general_diag_kp", y=33.132, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="cp_cfm_geeig_local", label="cp_cfm_geeig_local", y=29.771, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="fft3d_s", label="fft3d_s", y=6.566, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="k_grid_to_cell_fft", label="k_grid_to_cell_fft", y=2.529, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="mp_alltoall_z11v", label="mp_alltoall_z11v", y=1.899, 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 0.020 0.021 105.404 105.404 qs_energies 1 2.0 0.000 0.000 105.072 105.076 mp2_main 1 3.0 0.000 0.000 98.330 98.334 mp2_gpw_main 1 4.0 0.000 0.000 96.722 96.726 rpa_ri_compute_en 1 5.0 0.000 0.000 89.062 89.066 rpa_num_int 1 6.0 0.001 0.001 89.053 89.057 dbt_total 2336 9.6 0.021 0.021 71.682 71.683 compute_mat_P_omega 1 7.0 0.002 0.002 68.529 68.531 compute_mat_P_omega_contract 10 8.0 5.171 5.214 68.231 68.243 dbt_contract 787 11.0 0.047 0.047 47.220 47.231 dbt_tas_total 1149 12.2 0.138 0.139 36.835 36.835 dbt_tas_multiply 807 12.1 0.003 0.003 36.147 36.148 dbt_tas_dbm 807 14.1 0.006 0.006 27.655 27.655 dbm_multiply 807 16.1 26.268 26.460 26.268 26.460 dbt_copy 1107 10.7 0.066 0.067 24.962 25.028 compute_mat_P_omega_calc_M_occ 250 9.0 5.173 5.217 23.968 23.968 dbt_tas_mm_1N 524 15.1 0.003 0.003 17.790 18.025 dbt_reshape 594 11.8 6.879 7.095 16.621 16.722 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.076 15.076 compute_QP_energies 1 7.0 0.000 0.000 14.959 14.959 compute_self_energy_cubic_gw 1 8.0 0.119 0.123 14.958 14.958 dbt_tas_reserve_blocks_index 3266 14.3 0.670 0.678 10.686 10.795 dbm_reserve_blocks 3634 15.3 10.309 10.414 10.309 10.414 dbt_reserve_blocks_index 2347 13.0 0.322 0.324 8.950 8.957 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.894 8.895 dbt_crop 1042 12.0 6.541 6.617 8.778 8.876 dbt_reserve_blocks_index_array 2289 12.1 0.011 0.012 8.756 8.768 mp_waitall_2 2656 15.9 8.143 8.305 8.143 8.305 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 7.650 7.650 dbt_tas_mm_2 251 15.0 0.003 0.003 7.566 7.567 dbt_communicate_buffer 594 12.8 0.012 0.013 7.182 7.195 contract_cubic_gw 21 9.0 0.000 0.000 7.168 7.168 scf_env_do_scf 1 3.0 0.000 0.000 6.222 6.222 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.222 6.222 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.342 5.342 compute_mat_P_omega_copy_M_occ 250 9.0 0.001 0.002 5.223 5.250 dbt_tas_copy 511 11.5 2.398 2.409 4.268 4.361 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.309 4.340 multiply_cannon 30 9.1 0.013 0.014 4.121 4.149 multiply_cannon_loop 30 10.1 0.004 0.004 4.067 4.096 multiply_cannon_multrec 60 11.1 0.238 0.251 3.532 3.535 qs_scf_new_mos 17 5.0 0.001 0.001 3.348 3.380 get_2c_integrals 1 6.0 0.000 0.000 3.373 3.373 trace_sigma_gw 21 9.0 0.484 0.489 3.171 3.171 mp_sync 8688 11.6 2.939 3.157 2.939 3.157 dbcsr_mm_accdrv_process 328 12.3 0.022 0.022 3.023 3.023 jit_kernel_multiply 17 11.6 2.995 2.996 2.995 2.996 dbt_split_copyback 70 10.6 1.135 1.217 2.635 2.734 compute_2c_integrals 1 7.0 0.000 0.000 2.670 2.670 convert_to_new_pgrid 2421 14.1 0.035 0.036 2.402 2.408 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.228 0.231 2.241 2.379 dbm_copy 1614 15.1 2.367 2.372 2.367 2.372 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.368 2.370 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.368 2.368 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.340 2.340 rebuild_ks_matrix 17 6.0 0.000 0.000 2.333 2.333 fill_fm_L_from_L_loc_non_block 1 8.0 0.000 0.000 2.200 2.206 build_3c_integrals 5 6.0 1.418 1.451 2.026 2.164 fill_fm_L_from_L_loc_non_block 1 9.0 2.110 2.115 2.110 2.115 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=105.404, 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=47.263999999999996, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=26.268, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.309, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=8.143, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=6.879, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.541, 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 0.025 0.026 206.730 206.730 qs_forces 1 2.0 0.000 0.000 206.287 206.287 rebuild_ks_matrix 7 6.6 0.000 0.000 202.136 202.137 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 202.136 202.137 hfx_ks_matrix 7 8.6 0.000 0.000 198.135 198.143 dbt_total 849 11.0 0.009 0.009 147.139 147.139 hfx_ri_update_ks 7 9.6 0.000 0.000 112.897 112.898 hfx_ri_update_ks_Pmat 7 10.6 22.454 22.649 112.892 112.892 qs_energies 1 3.0 0.000 0.000 108.631 108.631 scf_env_do_scf 1 4.0 0.000 0.000 106.745 106.745 qs_ks_update_qs_env 8 6.0 0.000 0.000 104.525 104.526 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 97.619 97.619 hfx_ri_update_forces 1 7.0 1.027 1.044 85.235 85.244 dbt_contract 207 12.4 0.054 0.054 82.214 82.214 dbt_tas_total 369 13.4 0.080 0.080 66.942 66.942 dbt_tas_multiply 216 13.5 0.001 0.001 64.095 64.096 dbt_copy 423 11.8 0.047 0.048 60.022 60.169 scf_env_do_scf_inner_loop 6 5.0 0.000 0.000 54.262 54.262 init_scf_loop 2 5.0 0.000 0.000 52.482 52.482 dbt_tas_dbm 216 15.5 0.002 0.002 50.394 50.395 dbm_multiply 216 17.5 47.462 47.508 47.462 47.508 dbt_reshape 175 13.2 20.462 20.678 46.414 46.566 hfx_ri_forces_Pmat_3c 1 8.0 3.493 3.500 46.166 46.225 precalc_derivatives 1 8.0 2.211 2.214 33.049 33.049 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 31.910 31.910 mp_waitall_2 1022 16.5 23.899 24.048 23.899 24.048 dbt_tas_mm_2 91 16.5 0.001 0.001 21.430 21.430 dbt_communicate_buffer 175 14.2 0.005 0.005 20.053 20.190 dbt_tas_reserve_blocks_index 1323 15.4 1.775 1.777 18.302 18.445 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 18.298 18.298 dbt_crop 372 13.7 13.809 14.010 17.884 17.931 dbm_reserve_blocks 1491 16.3 17.148 17.276 17.148 17.276 build_3c_derivatives 3 9.0 2.858 3.124 16.812 16.817 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 16.343 16.343 dbt_tas_mm_3T 77 17.1 0.001 0.001 15.817 15.947 dbt_reserve_blocks_index 889 14.5 0.640 0.643 15.326 15.446 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 15.299 15.299 dbt_reserve_blocks_index_array 859 13.5 0.007 0.007 15.029 15.137 dbt_tas_mm_3N 37 15.4 0.000 0.000 10.740 10.811 dbt_tas_copy 248 12.5 4.204 4.233 7.583 7.590 mp_sync 2901 12.8 6.797 7.136 6.797 7.136 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.987 2.002 5.542 5.558 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.219 5.219 dbt_tas_replicate 168 15.1 2.231 2.234 4.987 5.035 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.498 4.501 hfx_ri_pre_scf_Pmat_RIx3C 9 13.0 0.000 0.000 4.348 4.403 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=206.73, yerr=0.0 Plot: name="RI-HFX_H2O-32_timings_6cpu_1gpu", title="Timings of RI-HFX_H2O-32 with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="rest", label="rest", y=75.30499999999998, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=47.462, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=23.899, 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=22.454, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=20.462, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=17.148, 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 0.013 102.393 102.393 qs_energies 1 2.0 0.000 0.000 102.196 102.197 mp2_main 1 3.0 0.000 0.000 93.862 93.863 mp2_gpw_main 1 4.0 0.001 0.001 93.309 93.310 mp2_ri_gpw_compute_in 1 5.0 0.553 0.554 49.799 49.822 mp2_ri_gpw_compute_en 1 5.0 0.095 0.097 43.448 43.472 mp2_ri_gpw_compute_in_loop 1 6.0 0.013 0.014 41.671 41.694 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.892 12.897 40.853 40.854 dbcsr_multiply_generic 2666 8.0 0.150 0.152 21.484 21.553 ao_to_mo_and_store_B_mult_1 1328 7.0 0.013 0.014 20.575 20.644 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.721 0.722 16.589 16.590 local_gemm 1040 8.0 15.868 15.868 15.868 15.868 mp2_eri_3c_integrate_gpw 1328 7.0 0.018 0.018 15.822 15.837 make_m2s 5332 9.0 0.053 0.054 11.929 12.048 make_images 5332 10.0 2.109 2.128 11.753 11.870 multiply_cannon 2666 9.0 0.391 0.392 8.911 8.963 make_images_data 5332 11.0 0.066 0.066 8.061 8.162 hybrid_alltoall_any 5332 12.0 7.874 7.972 7.897 7.995 multiply_cannon_loop 2666 10.0 0.194 0.201 7.775 7.881 integrate_v_rspace 1338 8.0 1.019 1.020 7.793 7.858 fft_wrap_pw1pw2 26668 10.4 0.142 0.143 7.670 7.783 get_2c_integrals 1 6.0 0.005 0.005 7.572 7.574 scf_env_do_scf 1 3.0 0.000 0.000 7.421 7.422 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 7.421 7.422 compute_2c_integrals 1 7.0 0.007 0.007 7.033 7.033 collocate_function 1328 8.0 4.945 4.953 6.921 6.999 compute_2c_integrals_loop_lm 1 8.0 0.022 0.022 6.821 6.867 mp2_eri_2c_integrate_gpw 1 9.0 2.030 2.087 6.799 6.845 qs_scf_new_mos 10 5.0 0.000 0.000 5.783 5.785 mp2_ri_gpw_compute_en_comm 221 7.0 1.014 1.016 5.506 5.532 grid_integrate_task_list 1338 9.0 5.425 5.489 5.425 5.489 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.586 3.612 5.035 5.066 mp2_ri_gpw_compute_en_ener 1040 7.0 4.751 4.774 4.751 4.774 fft_wrap_pw1pw2_20 10647 11.4 0.023 0.023 4.430 4.491 multiply_cannon_multrec 2676 11.0 1.959 2.023 4.018 4.101 pw_gpu_r3dc1d_3d 13282 12.2 3.760 3.883 3.760 3.883 mp_sendrecv_dm3 442 8.0 3.505 3.532 3.505 3.532 eigensolver 11 5.8 0.002 0.002 3.308 3.313 copy_dbcsr_to_fm 1351 8.0 0.082 0.086 3.260 3.264 potential_pw2rs 2666 10.0 0.097 0.097 2.738 2.778 pw_gpu_c1dr3d_3d 13280 12.7 2.718 2.731 2.718 2.731 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.638 2.639 cp_fm_diag_elpa_base 11 7.8 2.553 2.572 2.637 2.637 fft_wrap_pw1pw2_10 15957 11.5 0.021 0.021 2.329 2.378 collocate_single_gaussian 1328 10.0 0.093 0.096 2.265 2.321 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.180 2.226 replicate_iaK_2intgroup 1 6.0 2.059 2.067 2.196 2.204 fill_local_i_aL 884 7.5 2.101 2.103 2.101 2.103 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=102.393, 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=55.389, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=15.868, 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=12.892, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=7.874, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.425, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="collocate_function", label="collocate_function", y=4.945, 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 0.095 0.104 193.762 193.762 qs_energies 1 2.0 0.000 0.000 192.654 192.654 scf_env_do_scf 1 3.0 0.000 0.000 179.046 179.046 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 179.046 179.046 qs_ks_update_qs_env 15 5.0 0.000 0.000 84.698 84.740 rebuild_ks_matrix 15 6.0 0.000 0.000 84.497 84.538 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 84.497 84.538 qs_scf_new_mos 15 5.0 0.116 0.116 62.925 62.964 fft_wrap_pw1pw2 1071 10.6 0.028 0.028 52.689 52.725 eigensolver 15 6.0 0.002 0.002 44.972 45.047 sum_up_and_integrate 15 8.0 0.001 0.001 41.662 41.696 integrate_v_rspace 15 9.0 0.045 0.046 41.636 41.670 qs_vxc_create 15 8.0 0.173 0.187 41.353 41.362 grid_integrate_task_list 15 10.0 34.377 34.418 34.377 34.418 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.104 29.104 calculate_rho_elec 16 6.0 0.180 0.181 29.104 29.104 cp_fm_diag_elpa 15 7.0 0.000 0.000 27.568 27.573 cp_fm_diag_elpa_base 15 8.0 25.821 26.368 27.562 27.562 fft_wrap_pw1pw2_150 735 11.9 0.004 0.004 26.493 26.537 pw_gpu_r3dc1d_3d_ps 516 12.6 6.002 6.007 26.380 26.431 pw_gpu_c1dr3d_3d_ps 555 12.7 5.319 5.336 26.275 26.291 calculate_vxc_nlvdw 15 9.0 1.104 1.126 26.276 26.284 grid_collocate_task_list 16 7.0 17.527 17.550 17.527 17.550 cp_fm_cholesky_restore 45 7.0 15.584 16.279 15.584 16.279 copy_dbcsr_to_fm 16 5.9 0.486 0.498 15.322 15.373 dbcsr_to_fm_plan_create 16 6.9 13.033 13.036 14.452 14.492 fft_wrap_pw1pw2_200 212 11.3 0.001 0.001 14.344 14.381 vdW_theta_forward 15 10.0 0.587 0.593 11.832 11.862 density_rs2pw 16 7.0 0.002 0.002 11.378 11.403 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 9.731 9.731 vdW_theta_inverse 15 10.0 0.399 0.404 9.418 9.419 mp_alltoall_z22v 1071 14.6 8.963 8.998 8.963 8.998 pw_gpu_ffc 555 13.7 8.713 8.736 8.713 8.736 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.503 8.506 pw_gpu_cff 516 13.6 8.418 8.453 8.418 8.453 xc_vxc_pw_create 15 9.0 0.177 0.178 8.310 8.313 potential_pw2rs 15 10.0 0.006 0.006 7.213 7.220 pw_gpu_fg 516 13.6 6.805 6.856 6.805 6.856 pw_gpu_sf 555 13.7 6.615 6.629 6.615 6.629 x_to_yz 555 13.7 0.885 0.887 5.597 5.602 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.327 5.336 yz_to_x 516 13.6 0.850 0.851 5.101 5.132 prepare_nlvdw_density 15 9.0 0.070 0.072 4.927 4.933 xc_pw_derive 90 11.0 0.001 0.001 4.923 4.929 xc_rho_set_and_dset_create 15 10.0 0.120 0.122 4.803 4.815 build_core_ppnl 1 5.0 4.785 4.814 4.785 4.814 cp_fm_uplo_to_full 30 8.0 3.559 4.721 3.559 4.721 gspace_mixing 14 5.0 0.125 0.126 3.953 3.953 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=193.762, 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=87.42, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.377, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=25.821, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.527, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=15.584, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="dbcsr_to_fm_plan_create", label="dbcsr_to_fm_plan_create", y=13.033, 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 2.009 2.091 158.195 158.195 qs_energies 1 2.0 0.000 0.000 156.005 156.005 ls_scf 1 3.0 0.000 0.000 148.559 148.560 ls_scf_main 1 4.0 0.000 0.001 137.572 137.572 density_matrix_trs4 5 5.0 0.003 0.003 109.279 109.283 dbcsr_multiply_generic 95 6.2 0.158 0.161 94.304 94.317 multiply_cannon 95 7.2 1.814 2.102 65.884 66.256 multiply_cannon_loop 95 8.2 0.161 0.161 55.092 55.482 multiply_cannon_multrec 190 9.2 41.891 42.119 46.921 47.116 ls_scf_dm_to_ks 5 5.0 0.000 0.000 26.439 26.446 make_m2s 190 7.2 0.015 0.015 24.109 24.138 make_images 190 8.2 5.228 5.425 23.587 23.614 matrix_ls_to_qs 5 6.0 0.000 0.000 17.447 17.546 dbcsr_complete_redistribute 11 7.5 10.646 10.711 14.901 15.001 matrix_decluster 5 7.0 0.000 0.000 13.617 13.722 arnoldi_extremal 6 6.2 0.000 0.000 11.588 11.589 arnoldi_normal_ev 6 7.2 0.005 0.005 11.588 11.589 build_subspace 12 8.2 0.031 0.031 11.369 11.369 qs_ks_update_qs_env 6 6.2 0.000 0.000 10.762 10.855 dbcsr_matrix_vector_mult 310 9.0 0.073 0.073 10.231 10.470 rebuild_ks_matrix 6 7.2 0.000 0.000 10.421 10.423 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.421 10.423 make_images_data 190 9.2 0.006 0.006 10.202 10.384 build_dftb_coulomb 6 9.2 0.775 0.779 10.128 10.130 hybrid_alltoall_any 201 10.0 6.677 6.828 9.818 10.004 dbcsr_matrix_vector_mult_local 310 10.0 9.721 9.958 9.725 9.962 ls_scf_init_scf 1 4.0 0.000 0.000 9.347 9.349 tb_ewald_overlap 6 10.2 9.068 9.185 9.068 9.185 calculate_norms 380 9.2 7.609 7.830 7.609 7.830 ls_scf_init_matrix_S 1 5.0 0.000 0.000 7.542 7.547 dbcsr_finalize 277 7.6 0.107 0.108 7.384 7.491 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.388 7.388 dbcsr_merge_all 247 8.6 1.391 1.494 6.762 6.872 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.647 6.840 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 6.836 6.836 build_neighbor_lists_sab_tbe 1 5.0 6.462 6.653 6.462 6.653 dbcsr_copy 443 8.0 0.922 0.928 4.762 4.775 setup_rec_index_2d 190 8.2 4.694 4.709 4.694 4.709 dbcsr_special_finalize 285 9.2 0.005 0.005 4.657 4.661 dbcsr_sort_indices 643 10.1 4.444 4.454 4.444 4.454 dbcsr_data_new 3509 9.3 4.123 4.347 4.123 4.347 dbcsr_add_d 130 6.0 0.001 0.001 4.203 4.297 dbcsr_add_anytype 130 7.0 1.788 1.789 4.202 4.296 dbcsr_dot 66 6.3 3.730 3.731 3.913 4.062 dbcsr_mm_accdrv_process 8119 10.0 0.415 0.473 4.016 4.049 dbcsr_copy_into_existing 5 8.0 3.829 3.835 3.829 3.835 dbcsr_mm_accdrv_process_sort 8119 11.0 3.547 3.575 3.547 3.575 mp_waitall_1 2666 10.6 3.499 3.556 3.499 3.556 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.319 3.554 dbcsr_mm_csr_init 95 9.2 0.005 0.005 3.319 3.553 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.290 3.525 dbcsr_mm_accdrv_init 95 11.2 0.341 0.343 3.290 3.524 tree_to_linear_d 11 10.5 3.437 3.446 3.437 3.446 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=158.195, yerr=0.0 Plot: name="bench_dftb_timings_6cpu_1gpu", title="Timings of bench_dftb with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="rest", label="rest", y=79.25999999999999, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=41.891, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=10.646, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=9.721, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.068, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.609, yerr=0.0 Running dbcsr.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/dbcsr_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.006 0.006 48.288 48.289 lib_test 1 2.0 0.000 0.000 48.270 48.281 dbcsr_run_tests 3 3.0 0.000 0.001 48.270 48.280 test_multiplies_multiproc 3 4.0 0.001 0.001 37.333 37.379 dbcsr_multiply_generic 9 5.0 0.002 0.002 28.891 28.896 multiply_cannon 9 6.0 0.101 0.181 18.893 19.493 multiply_cannon_loop 9 7.0 0.002 0.002 17.522 18.010 multiply_cannon_multrec 18 8.0 9.455 9.988 16.325 16.809 dbcsr_make_random_matrix 9 4.0 7.455 7.561 10.794 10.840 dbcsr_finalize 27 5.7 0.001 0.001 7.462 7.636 dbcsr_merge_all 18 6.5 3.651 3.672 7.353 7.527 dbcsr_mm_accdrv_process 8199 9.0 1.226 1.347 6.650 6.705 dbcsr_redistribute 9 5.0 3.527 3.528 5.886 5.887 make_m2s 18 6.0 0.001 0.001 5.035 5.045 make_images 18 7.0 0.364 0.370 5.001 5.009 dbcsr_mm_accdrv_process_sort 8199 10.0 4.589 4.592 4.589 4.592 make_images_data 18 8.0 0.001 0.001 2.966 2.967 hybrid_alltoall_any 18 9.0 2.458 2.461 2.926 2.926 mp_alltoall_d11v 27 6.0 2.095 2.101 2.095 2.101 dbcsr_data_copy_aa2 18 7.5 1.754 1.905 1.754 1.905 tree_to_linear_d 9 7.0 1.814 1.814 1.814 1.814 dbcsr_data_release 507 7.7 1.401 1.417 1.401 1.417 mp_sum_l 61 4.9 0.588 1.176 0.588 1.176 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.588 1.175 dbcsr_data_new 354 7.4 0.961 1.087 0.961 1.087 dbcsr_checksum 6 5.0 1.025 1.026 1.036 1.036 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=48.288, 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=19.610999999999997, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.455, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.455, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.589, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.651, 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 0.043 0.044 203.188 203.188 qs_mol_dyn_low 1 2.0 0.004 0.004 201.654 201.689 qs_forces 6 3.8 0.001 0.001 127.267 127.267 qs_energies 6 4.8 0.001 0.001 120.114 120.114 scf_env_do_scf 6 5.8 0.001 0.001 113.266 113.266 scf_env_do_scf_inner_loop 113 6.2 0.006 0.009 106.130 106.130 velocity_verlet 5 3.0 0.003 0.004 96.302 96.350 rebuild_ks_matrix 119 8.1 0.001 0.001 87.341 87.341 qs_ks_build_kohn_sham_matrix 119 9.1 0.024 0.025 87.340 87.341 qs_ks_update_qs_env 119 7.3 0.001 0.001 82.430 82.430 fft_wrap_pw1pw2 2059 12.4 0.041 0.043 69.365 69.374 fft_wrap_pw1pw2_150 1321 13.9 0.008 0.008 66.504 66.615 qs_vxc_create 119 10.1 0.002 0.002 55.232 55.232 xc_vxc_pw_create 119 11.1 1.502 1.502 55.230 55.230 xc_pw_derive 714 13.1 0.008 0.009 38.693 38.753 qmmm_el_coupling 6 3.8 0.000 0.000 38.454 38.457 qmmm_elec_with_gaussian 6 4.8 0.036 0.036 38.449 38.451 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.037 10.071 37.052 37.137 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 36.553 37.002 qmmm_forces 6 3.8 0.001 0.001 33.139 33.139 qmmm_forces_with_gaussian 6 4.8 0.048 0.048 32.063 32.778 pw_gpu_r3dc1d_3d_ps 964 14.0 9.159 9.179 32.260 32.355 qmmm_elec_gaussian_low_G 6 6.8 31.865 32.307 31.865 32.307 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 30.656 31.363 xc_rho_set_and_dset_create 119 12.1 2.391 2.397 27.421 27.423 qmmm_forces_gaussian_low_G 6 6.8 25.643 26.358 25.643 26.358 xc_pw_divergence 119 12.1 0.005 0.005 25.924 25.928 qs_rho_update_rho_low 119 7.3 0.001 0.001 23.240 23.467 calculate_rho_elec 119 8.3 1.085 1.086 23.239 23.467 mp_alltoall_z22v 2059 16.4 17.532 17.646 17.532 17.646 density_rs2pw 119 9.3 0.007 0.007 16.975 17.175 sum_up_and_integrate 119 10.1 0.004 0.004 16.120 16.158 integrate_v_rspace 119 11.1 0.021 0.021 15.947 15.983 x_to_yz 1095 15.8 2.180 2.193 11.695 11.740 dbcsr_multiply_generic 2598 12.3 0.101 0.102 11.166 11.314 potential_pw2rs 119 12.1 0.032 0.032 10.227 10.228 yz_to_x 964 15.0 1.710 1.718 9.727 9.817 multiply_cannon 2598 13.3 0.225 0.226 9.494 9.764 multiply_cannon_loop 2598 14.3 0.266 0.267 9.004 9.271 qs_ks_ddapc 119 10.1 0.002 0.002 9.078 9.081 pw_gpu_fg 964 15.0 8.424 8.654 8.424 8.654 pw_gpu_sf 1095 15.8 8.529 8.532 8.529 8.532 init_scf_loop 6 6.8 0.000 0.000 7.133 7.133 qs_scf_new_mos 113 7.2 0.001 0.001 7.097 7.098 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.097 7.097 ot_scf_mini 113 9.2 0.002 0.002 6.805 6.806 pw_gpu_ffc 1095 15.8 6.774 6.777 6.774 6.777 multiply_cannon_multrec 5196 15.3 3.171 3.215 6.622 6.653 grid_integrate_task_list 119 12.1 5.698 5.735 5.698 5.735 xc_functional_eval 238 13.1 0.003 0.003 5.165 5.179 grid_collocate_task_list 119 9.3 5.141 5.157 5.141 5.157 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.013 5.022 qmmm_forces_with_gaussian_LG 6 7.8 5.013 5.022 5.013 5.022 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 4.942 4.942 pw_gpu_cff 964 15.0 4.885 4.910 4.885 4.910 ot_mini 113 10.2 0.001 0.001 4.694 4.695 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 4.688 4.694 qmmm_elec_with_gaussian_LG 6 7.8 4.688 4.694 4.688 4.694 pw_poisson_solve 125 9.9 0.003 0.003 4.550 4.551 init_scf_run 6 5.8 0.000 0.000 4.528 4.528 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.528 4.528 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=203.188, yerr=0.0 Plot: name="MQAE_single_node_timings_6cpu_1gpu", title="Timings of MQAE_single_node with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="rest", label="rest", y=108.95199999999998, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=31.865, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=25.643, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=17.532, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.037, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.159, yerr=0.0 Summary: Performance test took 39 minutes. Status: OK ---> Removed intermediate container 4b6d2f5d700d ---> 9edd416658c4 Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in df12eb04488e ---> Removed intermediate container df12eb04488e ---> e0640d30fce8 Step 47/47 : ENTRYPOINT [] ---> Running in c1b3408d2176 ---> Removed intermediate container c1b3408d2176 ---> f75596f1552e [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built f75596f1552e 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: 2026-10-01 01:24:32+00:00