StartDate: 2026-09-22 00:06:49+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 73bd903fc9e36f67181bfe48bc8d6758af3eb095 CommitTime: 2026-09-22 01:20:05 +0800 CommitAuthor: Zilong HE CommitSubject: Add compiler info to the `CP2K|` header (#6076) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=73bd903fc9e36f67181bfe48bc8d6758af3eb095 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 430.8MB 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 2cd52cbb1ebe: Waiting 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 02cb0e091e33: Waiting 9c3d619183d2: Waiting 5a2aba542b08: Waiting 7f7602a82106: Waiting 6cb9b761b877: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 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: 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 ---> 86bcd13b275b Step 11/47 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 4b3f40595567 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 ---> 608e4e6feb30 Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 1b07c6bd9e58 Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 5bbe76dad3a0 Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 0ddbcb949fce Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 950b5cf15234 Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 57ceb6f5d8ca Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> e8f102e0077a Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 5de9c1c7ddf7 Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> fadce28ceee6 Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 770a0a39cda4 Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> a79078017754 Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 9c67038831af Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 204c109218cc Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 0880df0dc1c0 Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 4cdd87b4cf6e Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> 299e04c5aa50 Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> fd4d77741611 Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> be1963c7437c Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in 1d654dcd3865 Step dftd4 took 0.00 seconds. ==================== Installing tblite ==================== wget --quiet https://www.cp2k.org/static/downloads/tblite-0.7.0.tar.xz -O tblite-0.7.0.tar.xz tblite-0.7.0.tar.xz: OK Checksum of tblite-0.7.0.tar.xz Ok Step tblite took 41.00 seconds. ==================== Installing pugixml ==================== wget --quiet https://www.cp2k.org/static/downloads/pugixml-1.15.tar.gz -O pugixml-1.15.tar.gz pugixml-1.15.tar.gz: OK Checksum of pugixml-1.15.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/pugixml-1.15 Step pugixml took 9.00 seconds. ==================== Installing SpFFT ==================== wget --quiet https://www.cp2k.org/static/downloads/SpFFT-1.1.1.tar.gz -O SpFFT-1.1.1.tar.gz SpFFT-1.1.1.tar.gz: OK Checksum of SpFFT-1.1.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpFFT-1.1.1 Step spfft took 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 Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.11.1/cuda Step sirius took 430.00 seconds. Step trexio took 0.00 seconds. Step MCL took 0.00 seconds. ---> Removed intermediate container 1d654dcd3865 ---> 51e77f167177 Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> 12c3c8bff932 Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in f8c7b0c68b92 ==================== Installing DBCSR ==================== wget --quiet https://www.cp2k.org/static/downloads/dbcsr-2.10.0.tar.gz -O dbcsr-2.10.0.tar.gz dbcsr-2.10.0.tar.gz: OK Checksum of dbcsr-2.10.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/dbcsr-2.10.0 Installing from scratch into /opt/cp2k-toolchain/install/dbcsr-2.10.0-cuda Step DBCSR took 122.00 seconds. ---> Removed intermediate container f8c7b0c68b92 ---> f6fc6dcbf0c1 Step 33/47 : WORKDIR /opt/cp2k ---> Running in dc7933c31626 ---> Removed intermediate container dc7933c31626 ---> d03034a63131 Step 34/47 : COPY ./src ./src ---> 2dc79157c258 Step 35/47 : COPY ./data ./data ---> 329fa17ddc94 Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> 76b5b45273c2 Step 37/47 : COPY ./cmake ./cmake ---> 115e251abebe Step 38/47 : COPY ./CMakeLists.txt . ---> 641edbbf181d Step 39/47 : COPY ./CMakePresets.json . ---> 59fa6e2f9d42 Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 52c810b3005c Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in a5587c065a53 ==================== Building CP2K ==================== -- The Fortran compiler identification is GNU 13.3.0 -- The C compiler identification is GNU 13.3.0 -- The CXX compiler identification is GNU 13.3.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/bin/gfortran - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/gcc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/g++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found PkgConfig: /usr/bin/pkg-config (found version "1.8.1") -- Found Python: /usr/bin/python3.12 (found version "3.12.3") found components: Interpreter -- Found MPI_C: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so (found version "5.0") -- Found MPI_CXX: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so (found version "5.0") -- Found MPI_Fortran: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpifort.so (found version "5.0") -- Found MPI: TRUE (found version "5.0") found components: C CXX Fortran -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS _mkl_interface_library _mkl_thread_library _mkl_core_library _mkl_scalapack_library _mkl_blacs_library) -- Checking for module 'openblas' -- Found openblas, version 0.3.34 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Checking for module 'scalapack' -- Package 'mpi', required by 'scalapack', not found Package 'lapack', required by 'scalapack', not found Package 'blas', required by 'scalapack', not found -- Found SCALAPACK: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a -- Found Threads: TRUE -- Using LIBXS + LIBXSMM for Small Matrix Multiplication -- CP2K_WITH_GPU is deprecated in favor of CMAKE_HIP_ARCHITECTURES or CMAKE_CUDA_ARCHITECTURES ------------------------------------------------------------ - DBCSR - ------------------------------------------------------------ -- Found MPI: TRUE (found version "5.0") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- The CUDA compiler identification is NVIDIA 12.9.86 with host compiler GNU 13.3.0 -- Detecting CUDA compiler ABI info -- Detecting CUDA compiler ABI info - done -- Check for working CUDA compiler: /usr/local/cuda/bin/nvcc - skipped -- Detecting CUDA compile features -- Detecting CUDA compile features - done -- Found CUDAToolkit: /usr/local/cuda/targets/x86_64-linux/include (found version "12.9.86") ----------------------------------------------------------- - CUDA - ----------------------------------------------------------- -- GPU architecture number: 70 -- GPU profiling enabled: OFF -- CUDA compiler and libraries found ------------------------------------------------------------ - OPENMP - ------------------------------------------------------------ -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Checking for one of the modules 'elpa_openmp' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "2.2.0") found components: C Fortran -- Found MPI: TRUE (found version "5.0") found components: CXX -- Found OPENBLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Checking for one of the modules 'fftw3' -- Checking for one of the modules 'fftw3f' -- Checking for one of the modules 'fftw3l' -- Checking for one of the modules 'fftw3q' -- Found Fftw: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Boost detected. satisfied by headers bundled with Libint2 distribution -- Found LibGint: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a -- Component omp of Spglib: NOT FOUND -- Component fortran of Spglib: FOUND (LIB_TYPE: static) -- Found package: Spglib -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- multicharge: Find installed package -- toml-f: Find installed package -- s-dftd3: Find installed package -- Found GSL: /opt/cp2k-toolchain/install/gsl-2.8/include (found version "2.8") -- Checking for one of the modules 'libxc>=3.0.0' -- Found LibXC: /opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxc.a (Required is at least version "3.0.0") -- Found LibSPG: /opt/cp2k-toolchain/install/spglib-2.7.0/lib/libsymspg.a -- Found HDF5: hdf5-shared (found version "2.2.0") found components: C -- Found FFTW: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Looking for Fortran sgemm -- Looking for Fortran sgemm - not found -- Found BLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_CUDA: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Checking for one of the modules 's-dftd3' -- Checking for one of the modules 'mctc-lib' -- Found DFTD3: /opt/cp2k-toolchain/install/tblite-0.7.0/lib/libs-dftd3.a -- Checking for one of the modules 'dftd4' -- Checking for one of the modules 'multicharge' -- Found DFTD4: /opt/cp2k-toolchain/install/tblite-0.7.0/lib/libdftd4.a -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so;-lm;-ldl -- Checking for one of the modules 'scalapack' -- Checking for one of the modules 'elpa;elpa_openmp;elpa-openmp-2019.05.001;elpa_openmp-2019.11.001;elpa_openmp-2020.05.001;elpa-2019.05.001;elpa-2019.11.001;elpa-2020.05.001' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so -- Checking for module 'libvdwxc>=0.5.0' -- Found libvdwxc, version 0.5.0 -- Checking for module 'fftw3' -- Found fftw3, version 3.3.11 -- Found LibVDWXC: vdwxc;fftw3 (Required is at least version "0.5.0") -- Setting build type to 'Release' as none was specified. -- Performing Test f2008-norm2 -- Performing Test f2008-norm2 - Success -- Performing Test f2008-block_construct -- Performing Test f2008-block_construct - Success -- Performing Test f2008-contiguous -- Performing Test f2008-contiguous - Success -- Performing Test f95-reshape-order-allocatable -- Performing Test f95-reshape-order-allocatable - Success -- FYPP preprocessor found. -- Adding libxs_jit.F from dependency libxs for compilation -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - Vendor: OpenBLAS - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.34/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so - LAPACK - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.34/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so - MPI - Include directories: /opt/cp2k-toolchain/install/mpich-5.0.1/include - Libraries: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so;/opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so - MPI_F08: Enabled - ScaLAPACK - Vendor: auto - Include directories: - Libraries: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a - Hardware acceleration - Backend: CUDA - GPU architectures: 70 - GPU profiling enabled: OFF - GPU-accelerated modules - ELPA: ON - GRID: ON - DBM: ON - PW: ON - LibXC - Include directories: /opt/cp2k-toolchain/install/libxc-7.1.2/include/ - Libraries: /opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxc.a - Spglib - Include directories: /opt/cp2k-toolchain/install/spglib-2.7.0/include;$ - HDF5 - Include directories: /opt/cp2k-toolchain/install/hdf5-2.2.0/include - Libraries: hdf5-shared - FFTW3 - Include directories: /opt/cp2k-toolchain/install/fftw-3.3.11/include - Libraries: /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a - LIBXS - Include directories: - Libraries: - SpLA - Include directories: /opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include;/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla - Libraries: $;$;$;$;MPI::MPI_CXX;MPI::MPI_C;MPI::MPI_Fortran - SpLA GEMM offloading - DFTD4 - Enabled via TBLITE - Include directories: /opt/cp2k-toolchain/install/tblite-0.7.0/include;/opt/cp2k-toolchain/install/tblite-0.7.0/include/dftd4/GNU-13.3.0 - Libraries: - TBLITE - Include directories: - Libraries: - SIRIUS - Include directories: - Libraries: - COSMA - Include directories: /opt/cp2k-toolchain/install/COSMA-2.8.4-cuda/include - Libraries: MPI::MPI_CXX;costa::costa;$;$;$<$:cosma::BLAS::blas>;$;$<$:Tiled-MM::Tiled-MM>;$<$:Tiled-MM::Tiled-MM>;$<$:semiprof::semiprof>;$<$:cosma::scalapack::scalapack> - Libint2 - Include directories: - Libraries: - LibGint - include directories: /opt/cp2k-toolchain/install/libGint-v1/include - libraries: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a - ELPA - Include directories: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/include/elpa_openmp-2026.02.002 - Libraries: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -------------------------------------------------------------------- - - - Dependencies not included in this build - - - -------------------------------------------------------------------- - DeePMD - PEXSI - ACE (libpace) - LibSMEAGOL - MiMiC - DLA-Future - PLUMED - LibFCI - GauXC - Libvori - LibTorch - TREXIO - OpenPMD - GreenX After building and installing CP2K, run the regtests with: /opt/cp2k/tests/do_regtest.py /opt/cp2k/bin psmp -- Configuring done (13.1s) -- Generating done (0.7s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container a5587c065a53 ---> 9ad8a392bf6b Step 42/47 : COPY ./benchmarks ./benchmarks ---> 73365f16ec60 Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> 3653319f6087 Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 44d1ddd0c193 Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 0d2ad3477a2d ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 cosma libxs libxsmm dbcsr_acc spglib openblas libdftd4 s_dftd3 mctc-lib tblite sirius offload_cuda spla_gemm_offloading libvdwxc hdf5 libGint ========== Checking Benchmark Inputs ========= Found 87 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 0.033 0.035 110.177 110.177 qs_mol_dyn_low 1 2.0 0.005 0.005 109.692 109.695 qs_forces 11 3.9 0.002 0.003 109.638 109.638 qs_energies 11 4.9 0.002 0.002 97.638 97.639 scf_env_do_scf 11 5.9 0.001 0.001 81.133 81.133 velocity_verlet 10 3.0 0.002 0.002 68.137 68.156 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 66.534 66.534 rebuild_ks_matrix 119 8.3 0.001 0.001 28.340 28.340 qs_ks_build_kohn_sham_matrix 119 9.3 0.024 0.024 28.339 28.340 dbcsr_multiply_generic 2286 12.5 0.177 0.186 27.501 27.512 qs_ks_update_qs_env 119 7.6 0.001 0.001 26.333 26.334 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.722 22.745 calculate_rho_elec 119 8.7 0.944 0.954 22.721 22.744 qs_scf_new_mos 108 7.5 0.001 0.001 22.669 22.678 qs_scf_loop_do_ot 108 8.5 0.001 0.001 22.668 22.677 ot_scf_mini 108 9.5 0.003 0.003 20.558 20.560 fft_wrap_pw1pw2 1201 11.6 0.025 0.026 17.492 17.532 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 15.021 15.090 sum_up_and_integrate 119 10.3 0.005 0.005 14.747 14.774 integrate_v_rspace 119 11.3 0.375 0.379 14.628 14.656 init_scf_loop 11 6.9 0.001 0.001 14.533 14.533 multiply_cannon 2286 13.5 0.385 0.387 13.821 13.850 multiply_cannon_loop 2286 14.5 0.301 0.307 12.603 12.625 ot_mini 108 10.5 0.001 0.001 11.907 11.907 make_m2s 4572 13.5 0.052 0.053 11.828 11.841 make_images 4572 14.5 1.210 1.222 11.633 11.645 density_rs2pw 119 9.7 0.010 0.010 11.519 11.634 prepare_preconditioner 11 7.9 0.000 0.000 11.102 11.111 make_preconditioner 11 8.9 0.000 0.000 11.102 11.111 grid_collocate_task_list 119 9.7 10.221 10.297 10.221 10.297 make_full_inverse_cholesky 11 9.9 0.002 0.002 10.003 10.281 pw_gpu_r3dc1d_3d_ps 606 13.1 2.456 2.480 8.992 9.014 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.002 8.641 8.792 pw_gpu_c1dr3d_3d_ps 595 14.2 2.317 2.344 8.467 8.486 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.419 8.419 grid_integrate_task_list 119 12.3 7.473 7.504 7.473 7.504 init_scf_run 11 5.9 0.000 0.000 7.385 7.386 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.385 7.385 qs_ot_get_derivative 108 11.5 0.002 0.002 7.365 7.365 multiply_cannon_multrec 4572 15.5 2.071 2.123 6.862 6.880 make_images_data 4572 15.5 0.063 0.064 6.837 6.858 potential_pw2rs 119 12.3 0.038 0.039 6.780 6.781 hybrid_alltoall_any 4572 16.5 5.098 5.129 6.586 6.606 copy_dbcsr_to_fm 153 11.3 0.147 0.148 5.879 5.882 transfer_dbcsr_to_fm 11 10.9 0.032 0.034 5.448 5.449 dbcsr_to_fm_plan_create 11 12.9 4.432 4.786 5.101 5.116 mp_alltoall_z22v 1201 15.6 4.584 4.685 4.584 4.685 ot_diis_step 108 11.5 0.007 0.007 4.517 4.517 build_core_ppl_forces 11 5.9 4.364 4.473 4.364 4.473 dbcsr_mm_accdrv_process 9594 16.2 1.209 1.700 4.384 4.422 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.324 4.375 wfi_extrapolate 11 7.9 0.001 0.002 4.129 4.129 mp_waitall_1 64495 16.9 3.936 4.001 3.936 4.001 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.894 3.897 apply_single 119 13.6 0.001 0.001 3.893 3.896 qs_ot_get_p 119 10.4 0.002 0.002 3.815 3.818 calculate_dm_sparse 119 9.5 0.001 0.001 3.751 3.760 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.667 3.677 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.198 3.199 multiply_cannon_sync_h2d 4572 15.5 3.090 3.121 3.090 3.121 transfer_rs2pw 487 10.6 0.010 0.010 2.848 2.992 jit_kernel_multiply 11 15.4 2.531 2.987 2.531 2.987 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.912 2.912 yz_to_x 606 14.1 0.500 0.502 2.837 2.887 pw_poisson_solve 119 10.3 0.003 0.003 2.879 2.880 x_to_yz 595 15.2 0.538 0.541 2.784 2.830 qs_create_task_list 11 7.9 0.000 0.001 2.764 2.807 generate_qs_task_list 11 8.9 1.284 1.287 2.763 2.807 calculate_first_density_matrix 1 7.0 0.000 0.000 2.761 2.761 cp_fm_cholesky_invert 11 10.9 2.560 2.560 2.560 2.560 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.529 2.530 transfer_rs2pw_140 130 11.5 1.693 1.711 2.372 2.526 qs_ot_p2m_diag 50 11.0 0.093 0.095 2.482 2.485 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.437 2.437 pw_gpu_fg 606 14.1 2.263 2.301 2.263 2.301 dbcsr_special_finalize 6858 15.5 0.046 0.046 2.276 2.280 build_core_ppl 11 7.9 2.205 2.254 2.205 2.254 dbcsr_complete_redistribute 318 12.2 0.752 0.785 1.929 2.205 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=110.177, 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=78.369, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.221, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.473, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=5.098, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.584, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="dbcsr_to_fm_plan_create", label="dbcsr_to_fm_plan_create", y=4.432, 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 0.030 0.032 100.346 100.346 qs_mol_dyn_low 1 2.0 0.005 0.005 99.860 99.862 qs_forces 11 3.9 0.002 0.002 99.811 99.811 qs_energies 11 4.9 0.001 0.001 88.058 88.060 scf_env_do_scf 11 5.9 0.001 0.001 71.189 71.190 velocity_verlet 10 3.0 0.002 0.002 63.847 63.864 scf_env_do_scf_inner_loop 96 6.5 0.005 0.008 56.381 56.381 rebuild_ks_matrix 107 8.3 0.001 0.001 25.578 25.578 qs_ks_build_kohn_sham_matrix 107 9.3 0.020 0.020 25.577 25.577 dbcsr_multiply_generic 1966 12.4 0.140 0.140 24.688 24.717 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.455 23.455 qs_scf_new_mos 96 7.5 0.001 0.001 19.881 19.883 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.880 19.882 ot_scf_mini 96 9.5 0.003 0.003 18.043 18.044 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.974 17.993 calculate_rho_elec 107 8.7 0.832 0.834 17.974 17.992 fft_wrap_pw1pw2 1081 11.6 0.022 0.023 15.537 15.552 init_scf_loop 11 6.9 0.001 0.001 14.743 14.743 sum_up_and_integrate 107 10.3 0.004 0.004 13.598 13.626 integrate_v_rspace 107 11.3 0.333 0.333 13.504 13.532 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.333 13.338 multiply_cannon 1966 13.4 0.320 0.323 12.423 12.518 multiply_cannon_loop 1966 14.4 0.247 0.252 11.325 11.339 prepare_preconditioner 11 7.9 0.000 0.000 11.296 11.307 make_preconditioner 11 8.9 0.000 0.000 11.296 11.307 make_m2s 3932 13.4 0.043 0.043 10.668 10.763 make_images 3932 14.4 1.119 1.154 10.500 10.595 ot_mini 96 10.5 0.001 0.001 10.487 10.488 make_full_inverse_cholesky 11 9.9 0.002 0.002 10.045 10.323 density_rs2pw 107 9.7 0.008 0.008 10.183 10.290 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 9.248 9.249 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.002 8.387 8.572 pw_gpu_r3dc1d_3d_ps 546 13.1 2.204 2.244 7.998 8.004 pw_gpu_c1dr3d_3d_ps 535 14.2 2.052 2.062 7.511 7.532 grid_integrate_task_list 107 12.3 7.198 7.227 7.198 7.227 grid_collocate_task_list 107 9.7 6.935 7.016 6.935 7.016 init_scf_run 11 5.9 0.000 0.000 6.946 6.946 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.945 6.946 qs_ot_get_derivative 96 11.5 0.002 0.002 6.410 6.412 multiply_cannon_multrec 3932 15.4 1.835 1.839 6.349 6.380 make_images_data 3932 15.4 0.053 0.053 6.220 6.225 hybrid_alltoall_any 3932 16.4 4.574 4.658 6.007 6.012 potential_pw2rs 107 12.3 0.034 0.034 5.973 5.974 copy_dbcsr_to_fm 147 11.2 0.157 0.166 5.895 5.904 transfer_dbcsr_to_fm 11 10.9 0.044 0.058 5.493 5.516 dbcsr_to_fm_plan_create 11 12.9 4.585 4.720 5.116 5.130 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.597 4.778 build_core_ppl_forces 11 5.9 4.208 4.341 4.208 4.341 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.193 4.265 dbcsr_mm_accdrv_process 8450 16.1 1.310 1.633 4.167 4.196 ot_diis_step 96 11.5 0.005 0.005 4.055 4.055 mp_alltoall_z22v 1081 15.6 3.998 4.028 3.998 4.028 wfi_extrapolate 11 7.9 0.001 0.001 3.826 3.826 qs_create_task_list 11 7.9 0.000 0.000 3.687 3.795 generate_qs_task_list 11 8.9 1.560 1.586 3.687 3.795 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.620 3.620 apply_single 107 13.6 0.001 0.001 3.619 3.620 mp_waitall_1 55487 16.8 3.501 3.546 3.501 3.546 calculate_dm_sparse 107 9.5 0.001 0.001 3.417 3.417 qs_ot_get_p 107 10.4 0.001 0.001 3.235 3.236 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.170 3.170 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.813 2.813 multiply_cannon_sync_h2d 3932 15.4 2.756 2.759 2.756 2.759 transfer_rs2pw 439 10.6 0.008 0.008 2.528 2.703 calculate_first_density_matrix 1 7.0 0.000 0.000 2.653 2.654 jit_kernel_multiply 10 15.3 2.291 2.586 2.291 2.586 yz_to_x 546 14.1 0.435 0.437 2.484 2.519 pw_poisson_solve 107 10.3 0.003 0.003 2.491 2.496 cp_fm_cholesky_invert 11 10.9 2.492 2.493 2.492 2.493 x_to_yz 535 15.2 0.460 0.462 2.410 2.420 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.345 2.345 dbcsr_complete_redistribute 306 12.1 0.766 0.814 2.049 2.322 transfer_rs2pw_140 118 11.5 1.475 1.486 2.117 2.296 build_core_ppl 11 7.9 2.127 2.177 2.127 2.177 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.130 2.133 build_overlap_matrix_low 22 6.9 2.017 2.031 2.114 2.128 qs_ot_p2m_diag 44 11.0 0.081 0.082 2.112 2.114 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.833 2.111 build_kinetic_matrix_low 22 6.9 1.932 1.947 2.036 2.054 pw_gpu_fg 546 14.1 1.998 2.017 1.998 2.017 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=100.346, 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=72.846, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.198, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.935, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="dbcsr_to_fm_plan_create", label="dbcsr_to_fm_plan_create", y=4.585, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.574, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.208, 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 0.048 0.048 250.049 250.050 qs_mol_dyn_low 1 2.0 0.004 0.005 249.289 249.291 qs_forces 11 3.9 0.002 0.002 249.236 249.236 qs_energies 11 4.9 0.001 0.002 216.579 216.579 velocity_verlet 10 3.0 0.002 0.002 196.887 196.906 scf_env_do_scf 11 5.9 0.001 0.002 194.976 194.976 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 168.382 168.382 rebuild_ks_matrix 117 8.5 0.001 0.001 127.449 127.453 qs_ks_build_kohn_sham_matrix 117 9.5 0.023 0.024 127.448 127.452 qs_ks_update_qs_env 120 7.8 0.001 0.001 113.418 113.419 fft_wrap_pw1pw2 2000 12.9 0.050 0.051 70.952 70.953 qs_vxc_create 117 10.5 0.003 0.003 67.722 67.738 xc_vxc_pw_create 117 11.5 1.507 1.528 67.720 67.736 fft_wrap_pw1pw2_200 1298 14.3 0.009 0.009 67.253 67.291 qs_rho_update_rho_low 117 7.9 0.001 0.001 62.321 62.333 calculate_rho_elec 117 8.9 1.256 1.256 62.320 62.332 sum_up_and_integrate 117 10.5 0.005 0.006 44.994 45.006 integrate_v_rspace 117 11.5 0.220 0.221 44.781 44.792 grid_collocate_task_list 117 9.9 42.206 42.297 42.206 42.297 xc_pw_derive 702 13.5 0.011 0.011 39.571 39.598 xc_rho_set_and_dset_create 117 12.5 0.961 0.962 39.467 39.479 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.816 10.875 38.015 38.054 grid_integrate_task_list 117 12.5 33.386 33.390 33.386 33.390 pw_gpu_r3dc1d_3d_ps 947 14.5 9.729 9.932 32.874 32.913 init_scf_loop 14 6.8 0.001 0.001 26.544 26.544 xc_pw_divergence 117 12.5 0.007 0.007 26.310 26.316 mp_alltoall_z22v 2000 16.9 19.090 19.387 19.090 19.387 density_rs2pw 117 9.9 0.010 0.010 18.831 18.935 dbcsr_multiply_generic 2035 12.5 0.152 0.153 18.650 18.659 xc_functional_eval 117 13.5 0.002 0.002 17.909 17.916 pbe_lda_eval 117 14.5 17.907 17.915 17.907 17.915 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 17.603 17.819 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.827 14.828 qs_scf_new_mos 106 7.8 0.001 0.001 13.934 13.939 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.934 13.939 x_to_yz 1053 16.2 2.663 2.665 12.798 12.896 ot_scf_mini 106 9.8 0.003 0.003 12.483 12.484 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 12.016 12.016 potential_pw2rs 117 12.5 0.059 0.059 11.174 11.190 yz_to_x 947 15.5 1.905 1.909 10.861 11.064 prepare_preconditioner 14 7.8 0.000 0.000 10.734 10.734 make_preconditioner 14 8.8 0.000 0.000 10.734 10.734 multiply_cannon 2035 13.5 0.322 0.324 9.271 9.285 init_scf_run 11 5.9 0.000 0.000 9.090 9.090 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.090 9.090 build_core_ppl_forces 11 5.9 8.884 9.076 8.884 9.076 pw_gpu_sf 1053 16.2 8.418 8.425 8.418 8.425 multiply_cannon_loop 2035 14.5 0.253 0.256 8.213 8.217 make_m2s 4070 13.5 0.045 0.045 7.826 7.833 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.700 7.774 make_images 4070 14.5 1.031 1.031 7.641 7.649 pw_gpu_fg 947 15.5 7.587 7.634 7.587 7.634 ot_mini 106 10.8 0.001 0.001 7.590 7.591 wfi_extrapolate 11 7.9 0.002 0.002 7.088 7.088 pw_gpu_ffc 1053 16.2 5.965 5.972 5.965 5.972 make_full_inverse_cholesky 14 9.8 0.000 0.000 5.752 5.911 build_overlap_matrix_low 22 6.9 5.656 5.669 5.745 5.759 build_kinetic_matrix_low 22 6.9 5.399 5.417 5.493 5.511 pw_poisson_solve 117 10.5 0.003 0.003 4.894 4.898 qs_ot_get_derivative 106 11.8 0.002 0.002 4.708 4.709 transfer_rs2pw 479 10.8 0.010 0.010 4.501 4.676 pw_gpu_cff 947 15.5 4.633 4.641 4.633 4.641 make_full_single_inverse 14 9.8 0.002 0.002 4.332 4.333 multiply_cannon_multrec 4070 15.5 1.763 1.767 4.305 4.305 pw_derive 1053 13.8 4.251 4.252 4.251 4.252 make_images_data 4070 15.5 0.056 0.056 4.084 4.085 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.909 3.964 transfer_rs2pw_200 128 11.7 2.709 2.720 3.755 3.930 hybrid_alltoall_any 4070 16.5 2.858 2.871 3.851 3.851 copy_dbcsr_to_fm 143 10.8 0.090 0.092 3.617 3.623 build_core_ppl 11 7.9 3.441 3.501 3.441 3.501 mp_waitall_1 57459 16.9 3.483 3.491 3.483 3.491 transfer_dbcsr_to_fm 14 10.8 0.004 0.006 3.242 3.245 transfer_pw2rs 479 13.4 0.007 0.007 3.142 3.143 dbcsr_to_fm_plan_create 14 12.8 2.738 2.840 3.053 3.054 ot_diis_step 106 11.8 0.005 0.006 2.860 2.860 pw_copy 1755 13.0 2.845 2.849 2.845 2.849 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.716 2.718 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.685 2.716 dbcsr_sym_matrix_vector_mult 1269 12.5 0.037 0.037 2.669 2.671 qs_create_task_list 11 7.9 0.000 0.000 2.529 2.543 generate_qs_task_list 11 8.9 1.402 1.415 2.528 2.542 transfer_pw2rs_200 128 14.1 1.625 1.629 2.512 2.512 gev_build_subspace 23 11.5 0.011 0.011 2.496 2.496 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.451 2.454 apply_single 120 13.8 0.001 0.001 2.451 2.453 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.299 2.302 2.305 2.307 dbcsr_mm_accdrv_process 9388 16.2 0.700 0.759 2.273 2.274 pw_poisson_set 118 11.5 0.005 0.006 2.237 2.241 calculate_dm_sparse 117 9.7 0.001 0.001 2.180 2.184 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.084 2.085 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.910 1.911 pw_integral_ab_c1d_c1d_gs 117 11.5 1.839 1.841 1.863 1.865 multiply_cannon_sync_h2d 4070 15.5 1.770 1.811 1.770 1.811 qs_ot_get_p 120 10.5 0.001 0.002 1.780 1.783 pw_axpy 1170 12.0 1.679 1.688 1.679 1.688 dbcsr_complete_redistribute 309 11.8 0.578 0.604 1.436 1.590 dbcsr_special_finalize 6105 15.5 0.036 0.037 1.584 1.585 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.475 1.477 dbcsr_merge_single_wm 4070 16.5 0.139 0.141 1.465 1.466 mp_sendrecv_dv 479 12.8 1.276 1.442 1.276 1.442 cp_fm_cholesky_invert 14 10.8 1.398 1.398 1.398 1.398 calculate_rho_core 11 7.9 0.169 0.169 1.324 1.397 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.233 1.390 multiply_cannon_metrocomm1 4070 15.5 0.013 0.013 1.300 1.329 dbcsr_dot 1125 12.2 1.189 1.195 1.272 1.276 calculate_first_density_matrix 1 7.0 0.000 0.000 1.177 1.178 jit_kernel_multiply 12 15.1 1.056 1.117 1.056 1.117 dbcsr_sort_data 4070 17.5 1.035 1.037 1.035 1.037 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.969 0.971 dbcsr_copy 7812 13.3 0.214 0.215 0.847 0.857 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.845 0.846 qs_ot_p2m_diag 19 11.0 0.036 0.036 0.845 0.845 build_core_ppnl_forces 11 5.9 0.812 0.827 0.812 0.827 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.649 0.810 grid_create_task_list 11 9.9 0.795 0.804 0.795 0.804 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.795 0.796 calculate_ptrace_kp 234 9.5 0.001 0.001 0.794 0.795 mp_sum_d 3821 11.6 0.513 0.759 0.513 0.759 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.719 0.719 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.702 0.712 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.688 0.689 cp_fm_diag_elpa_base 19 14.0 0.678 0.680 0.688 0.688 cp_fm_cholesky_decompose 28 10.5 0.677 0.680 0.677 0.680 make_images_pack 4070 15.5 0.660 0.662 0.674 0.677 qs_init_subsys 1 2.0 0.001 0.001 0.668 0.668 qs_env_setup 1 3.0 0.000 0.000 0.659 0.660 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.659 0.659 pw_env_rebuild 1 5.0 0.000 0.000 0.659 0.659 dbcsr_finalize 4471 13.9 0.061 0.061 0.649 0.650 pw_grid_setup 4 6.0 0.000 0.000 0.632 0.633 cp_fm_uplo_to_full 47 13.4 0.467 0.631 0.467 0.631 pw_grid_setup_internal 4 7.0 0.007 0.008 0.621 0.621 dbcsr_copy_into_existing 22 7.9 0.574 0.582 0.574 0.583 transfer_rs2pw_70 117 11.9 0.399 0.400 0.578 0.579 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.564 0.566 pw_zero 585 13.0 0.558 0.561 0.558 0.561 make_basis_sm 14 9.3 0.001 0.001 0.553 0.553 dbcsr_merge_all 4084 15.1 0.181 0.182 0.552 0.553 acc_transpose_blocks 4070 15.5 0.023 0.023 0.530 0.535 dbcsr_mm_accdrv_process_sort 9388 17.2 0.517 0.520 0.517 0.520 mp_alltoall_d11v 1442 13.8 0.495 0.514 0.495 0.514 calculate_ecore_overlap 22 5.9 0.002 0.002 0.274 0.508 pw_grid_sort 4 8.0 0.377 0.377 0.503 0.505 transfer_pw2rs_70 117 14.5 0.317 0.319 0.487 0.489 dbcsr_sort_indices 10772 16.5 0.441 0.443 0.441 0.443 parallel_gemm_fm_cosma 96 8.9 0.429 0.430 0.429 0.430 ot_scf_init 14 7.8 0.002 0.002 0.411 0.412 compute_matrix_w 11 5.9 0.000 0.000 0.404 0.405 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.404 0.405 reorthogonalize_vectors 10 9.0 0.000 0.000 0.394 0.394 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.243 0.244 0.368 0.369 mp_alltoall_i22 476 13.8 0.212 0.363 0.212 0.363 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.351 0.353 mp_sum_l 6134 13.5 0.331 0.332 0.331 0.332 dbcsr_add_d 1795 13.1 0.003 0.003 0.330 0.330 dbcsr_add_anytype 1795 14.1 0.176 0.178 0.326 0.327 distribute_tasks 11 9.9 0.316 0.320 0.316 0.320 mp_alltoall_i 14 13.8 0.207 0.317 0.207 0.317 pw_scale 468 12.0 0.313 0.315 0.313 0.315 setup_rec_index_2d 4070 14.5 0.291 0.292 0.291 0.292 integrate_v_core_rspace 11 7.9 0.072 0.072 0.287 0.287 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.269 0.275 dbcsr_mm_multrec_finalize 2035 17.5 0.024 0.024 0.264 0.270 pw_multiply_with 117 11.5 0.266 0.266 0.266 0.266 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.262 0.264 dbcsr_make_untransposed_blocks 2481 13.4 0.244 0.245 0.257 0.257 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=250.049, 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=126.644, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.206, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.386, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.09, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=17.907, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.816, 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 0.203 0.208 1025.677 1025.677 qs_mol_dyn_low 1 2.0 0.004 0.004 1023.329 1023.332 qs_forces 11 3.9 0.002 0.002 1023.278 1023.278 qs_energies 11 4.9 0.002 0.002 920.348 920.348 scf_env_do_scf 11 5.9 0.001 0.002 881.034 881.035 velocity_verlet 10 3.0 0.002 0.002 816.048 816.066 scf_env_do_scf_inner_loop 106 6.8 0.007 0.009 789.781 789.781 rebuild_ks_matrix 117 8.5 0.001 0.001 735.667 735.668 qs_ks_build_kohn_sham_matrix 117 9.5 0.025 0.025 735.666 735.667 qs_ks_update_qs_env 119 7.8 0.001 0.001 647.734 647.734 qs_vxc_create 117 10.5 0.003 0.003 491.157 491.169 xc_vxc_pw_create 117 11.5 4.752 4.764 491.155 491.166 fft_wrap_pw1pw2 3053 12.6 0.076 0.077 440.165 440.686 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 421.871 422.365 xc_rho_set_and_dset_create 117 12.5 6.168 6.177 361.212 361.667 xc_functional_eval 234 13.5 0.004 0.004 256.151 256.597 libxc_spin_unpolarized_eval 234 14.5 256.142 256.587 256.147 256.593 qs_rho_update_rho_low 117 7.9 0.001 0.001 230.484 230.485 calculate_rho_elec 234 8.9 6.896 6.896 230.483 230.484 pw_gpu_c1dr3d_3d_ps 1521 15.1 123.352 123.434 221.085 221.115 pw_gpu_r3dc1d_3d_ps 1532 14.1 124.878 124.937 218.984 219.476 sum_up_and_integrate 117 10.5 0.008 0.008 189.520 189.755 xc_pw_derive 702 13.5 0.012 0.012 188.902 189.466 integrate_v_rspace 234 11.5 0.437 0.437 188.612 188.847 density_rs2pw 234 9.9 0.022 0.023 168.763 169.119 xc_pw_divergence 117 12.5 0.008 0.008 123.798 124.349 potential_pw2rs 234 12.5 0.291 0.294 99.320 99.392 init_scf_loop 13 6.8 0.001 0.001 91.203 91.204 grid_integrate_task_list 234 12.5 88.854 89.018 88.854 89.018 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 88.707 88.707 mp_alltoall_z22v 3053 16.6 73.877 74.514 73.877 74.514 grid_collocate_task_list 234 9.9 54.670 55.027 54.670 55.027 yz_to_x 1532 15.1 7.923 7.930 45.886 46.277 x_to_yz 1521 16.1 9.794 9.797 45.708 45.957 transfer_rs2pw 947 10.9 0.021 0.022 36.762 37.178 transfer_rs2pw_400 245 11.8 26.329 26.437 32.093 32.490 pw_gpu_sf 1521 16.1 31.557 31.725 31.557 31.725 pw_gpu_fg 1532 15.1 30.651 30.704 30.651 30.704 transfer_pw2rs 947 13.5 0.017 0.017 30.097 30.104 transfer_pw2rs_400 245 14.3 21.480 21.727 26.760 26.791 init_scf_run 11 5.9 0.000 0.000 25.007 25.007 scf_env_initial_rho_setup 11 6.9 0.000 0.001 25.006 25.006 wfi_extrapolate 11 7.9 0.002 0.002 21.378 21.378 pw_gpu_ffc 1521 16.1 20.440 20.472 20.440 20.472 dbcsr_multiply_generic 2100 12.6 0.152 0.154 19.038 19.283 pw_poisson_solve 117 10.5 0.004 0.004 18.064 18.091 pw_gpu_cff 1532 15.1 17.414 17.426 17.414 17.426 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.387 14.466 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 13.998 14.195 qs_scf_new_mos 106 7.8 0.001 0.001 14.014 14.019 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.013 14.018 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.805 13.806 pw_derive 1053 13.8 12.686 12.718 12.686 12.718 ot_scf_mini 106 9.8 0.003 0.003 12.563 12.566 prepare_preconditioner 13 7.8 0.000 0.000 10.235 10.238 make_preconditioner 13 8.8 0.000 0.000 10.234 10.238 pw_copy 2223 13.1 9.630 9.642 9.630 9.642 multiply_cannon 2100 13.6 0.322 0.325 9.320 9.334 mp_waitall_1 59747 17.0 8.798 9.007 8.798 9.007 pw_integral_ab_c1d_c1d_gs 117 11.5 8.315 8.369 8.546 8.556 multiply_cannon_loop 2100 14.6 0.256 0.258 8.270 8.274 make_m2s 4200 13.6 0.046 0.046 7.715 7.726 ot_mini 106 10.8 0.001 0.001 7.581 7.583 make_images 4200 14.6 1.015 1.017 7.532 7.544 mp_sendrecv_dv 947 12.9 7.002 7.529 7.002 7.529 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.155 7.170 pw_poisson_set 118 11.5 0.007 0.007 7.041 7.068 build_core_ppl_forces 11 5.9 6.452 6.628 6.452 6.628 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 6.269 6.324 pw_axpy 1638 11.7 6.224 6.228 6.224 6.228 make_full_inverse_cholesky 13 9.8 0.000 0.000 5.498 5.638 calculate_rho_core 11 7.9 0.456 0.457 5.064 5.120 build_overlap_matrix_low 22 6.9 4.818 4.827 4.901 4.909 qs_ot_get_derivative 106 11.8 0.002 0.002 4.744 4.746 build_kinetic_matrix_low 22 6.9 4.642 4.647 4.728 4.733 multiply_cannon_multrec 4200 15.6 1.796 1.797 4.335 4.337 make_full_single_inverse 13 9.8 0.002 0.002 4.135 4.136 make_images_data 4200 15.6 0.057 0.057 4.026 4.031 transfer_rs2pw_140 234 11.9 2.943 2.943 3.939 3.967 hybrid_alltoall_any 4200 16.6 2.823 2.831 3.796 3.801 copy_dbcsr_to_fm 138 10.8 0.084 0.086 3.533 3.539 transfer_dbcsr_to_fm 13 10.8 0.005 0.009 3.171 3.171 dbcsr_to_fm_plan_create 13 12.8 2.619 2.664 2.968 2.978 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.916 2.959 ot_diis_step 106 11.8 0.005 0.006 2.816 2.816 transfer_pw2rs_140 234 14.5 1.728 1.729 2.696 2.720 build_core_ppl 11 7.9 2.626 2.670 2.626 2.670 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.622 2.622 dbcsr_sym_matrix_vector_mult 1206 12.5 0.035 0.035 2.579 2.580 gev_build_subspace 22 11.5 0.011 0.011 2.424 2.425 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.390 2.393 apply_single 119 13.8 0.001 0.001 2.389 2.393 pw_zero 702 12.6 2.278 2.279 2.278 2.279 dbcsr_mm_accdrv_process 9484 16.3 0.909 1.198 2.264 2.271 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.215 2.221 2.221 2.226 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.200 2.200 calculate_dm_sparse 117 9.7 0.001 0.001 2.170 2.172 qs_init_subsys 1 2.0 0.001 0.001 2.051 2.051 qs_env_setup 1 3.0 0.000 0.000 2.043 2.044 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.043 2.044 pw_env_rebuild 1 5.0 0.000 0.000 2.042 2.044 pw_grid_setup 4 6.0 0.000 0.000 1.978 1.979 pw_grid_setup_internal 4 7.0 0.020 0.020 1.946 1.947 qs_create_task_list 11 7.9 0.000 0.000 1.851 1.893 generate_qs_task_list 11 8.9 0.927 0.934 1.850 1.893 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.885 1.887 qs_ot_get_p 119 10.6 0.001 0.001 1.852 1.854 multiply_cannon_sync_h2d 4200 15.6 1.806 1.833 1.806 1.833 pw_grid_sort 4 8.0 1.199 1.203 1.611 1.615 dbcsr_special_finalize 6300 15.6 0.037 0.037 1.560 1.561 dbcsr_complete_redistribute 299 11.7 0.553 0.557 1.368 1.504 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.463 1.464 dbcsr_merge_single_wm 4200 16.6 0.135 0.137 1.440 1.441 integrate_v_core_rspace 11 7.9 0.158 0.159 1.382 1.384 mp_sum_d 3883 11.6 1.173 1.378 1.173 1.378 multiply_cannon_metrocomm1 4200 15.6 0.013 0.013 1.282 1.314 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.165 1.305 cp_fm_cholesky_invert 13 10.8 1.286 1.286 1.286 1.286 dbcsr_dot 1134 12.2 1.168 1.169 1.239 1.239 calculate_first_density_matrix 1 7.0 0.000 0.000 1.171 1.171 jit_kernel_multiply 12 15.0 0.836 1.130 0.836 1.130 pw_scale 585 11.9 1.120 1.120 1.120 1.120 mp_sum_l 6329 13.5 0.792 1.031 0.792 1.031 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1025.677, 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=358.57399999999996, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=256.142, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=124.878, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=123.352, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.854, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=73.877, 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 0.026 0.027 89.285 89.285 qs_energies 1 2.0 0.001 0.001 87.854 87.854 scf_env_do_scf 1 3.0 0.000 0.000 86.799 86.799 scf_env_do_scf_inner_loop 10 4.0 0.004 0.005 86.799 86.799 qs_scf_new_mos_kp 10 5.0 0.000 0.000 84.269 84.339 do_general_diag_kp 10 6.0 34.297 34.490 84.269 84.339 cp_cfm_geeig_local 15105 7.0 30.882 30.965 30.882 30.965 kpoint_density_transform 10 7.0 0.014 0.014 17.209 17.214 kpoint_density_transform_group 10 8.0 0.154 0.162 17.176 17.176 kp_density_fft 10 9.0 2.091 2.097 13.593 13.593 k_grid_to_cell_fft 910 10.0 2.756 2.775 9.518 9.527 fft3d_s 28881 11.0 6.736 6.747 6.762 6.771 mp_alltoall_z11v 910 10.0 1.984 1.988 1.984 1.988 qs_ks_update_qs_env 10 5.0 0.000 0.000 1.853 1.923 copy_fm_to_dbcsr 8860 9.0 0.050 0.051 1.786 1.800 rebuild_ks_matrix 10 6.0 0.000 0.000 1.716 1.787 qs_ks_build_kohn_sham_matrix 10 7.0 0.008 0.008 1.716 1.787 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="ZnO", label="ZnO", y=89.285, 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=12.522999999999996, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="do_general_diag_kp", label="do_general_diag_kp", y=34.297, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="cp_cfm_geeig_local", label="cp_cfm_geeig_local", y=30.882, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="fft3d_s", label="fft3d_s", y=6.736, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="k_grid_to_cell_fft", label="k_grid_to_cell_fft", y=2.756, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="kp_density_fft", label="kp_density_fft", y=2.091, 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 0.022 109.283 109.283 qs_energies 1 2.0 0.000 0.000 108.943 108.944 mp2_main 1 3.0 0.000 0.000 101.862 101.864 mp2_gpw_main 1 4.0 0.000 0.000 100.146 100.147 rpa_ri_compute_en 1 5.0 0.000 0.000 92.816 92.817 rpa_num_int 1 6.0 0.001 0.001 92.807 92.808 dbt_total 2336 9.6 0.022 0.022 74.580 74.580 compute_mat_P_omega 1 7.0 0.002 0.002 71.507 71.507 compute_mat_P_omega_contract 10 8.0 5.320 5.355 71.133 71.143 dbt_contract 787 11.0 0.049 0.049 48.583 48.588 dbt_tas_total 1149 12.2 0.149 0.150 37.578 37.579 dbt_tas_multiply 807 12.1 0.003 0.003 36.861 36.862 dbt_tas_dbm 807 14.1 0.006 0.006 28.486 28.487 dbm_multiply 807 16.1 27.002 27.266 27.002 27.266 dbt_copy 1107 10.7 0.068 0.070 26.491 26.814 compute_mat_P_omega_calc_M_occ 250 9.0 5.382 5.383 24.942 24.942 dbt_tas_mm_1N 524 15.1 0.003 0.003 18.356 18.587 dbt_reshape 594 11.8 7.358 7.462 17.574 17.649 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.662 15.662 compute_QP_energies 1 7.0 0.000 0.000 15.291 15.291 compute_self_energy_cubic_gw 1 8.0 0.122 0.124 15.291 15.291 dbt_tas_reserve_blocks_index 3266 14.3 0.682 0.691 11.205 11.304 dbm_reserve_blocks 3634 15.3 10.829 10.940 10.829 10.940 dbt_reserve_blocks_index 2347 13.0 0.340 0.348 9.389 9.477 dbt_crop 1042 12.0 6.882 6.986 9.208 9.393 dbt_reserve_blocks_index_array 2289 12.1 0.011 0.011 9.188 9.294 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 9.031 9.032 mp_waitall_2 2656 15.9 8.267 8.307 8.267 8.307 dbt_tas_mm_2 251 15.0 0.003 0.003 7.676 7.677 dbt_communicate_buffer 594 12.8 0.013 0.014 7.460 7.507 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 7.319 7.319 contract_cubic_gw 21 9.0 0.000 0.000 6.987 6.987 scf_env_do_scf 1 3.0 0.000 0.000 6.531 6.531 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.531 6.531 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.714 5.737 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.597 5.601 dbt_tas_copy 511 11.5 2.644 2.678 4.609 4.642 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.548 4.584 multiply_cannon 30 9.1 0.008 0.008 4.346 4.379 multiply_cannon_loop 30 10.1 0.004 0.005 4.291 4.324 multiply_cannon_multrec 60 11.1 0.261 0.277 3.735 3.738 qs_scf_new_mos 17 5.0 0.001 0.001 3.482 3.527 mp_sync 8688 11.6 3.002 3.511 3.002 3.511 trace_sigma_gw 21 9.0 0.500 0.508 3.281 3.281 dbcsr_mm_accdrv_process 328 12.3 0.023 0.024 3.189 3.198 jit_kernel_multiply 17 11.6 3.158 3.168 3.158 3.168 dbt_split_copyback 70 10.6 1.214 1.383 2.799 2.994 get_2c_integrals 1 6.0 0.000 0.000 2.783 2.783 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.509 2.510 fft_wrap_pw1pw2 301 10.2 0.006 0.006 2.503 2.508 convert_to_new_pgrid 2421 14.1 0.036 0.037 2.487 2.504 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.477 2.477 rebuild_ks_matrix 17 6.0 0.000 0.000 2.469 2.469 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.228 0.229 2.329 2.467 dbm_copy 1614 15.1 2.451 2.467 2.451 2.467 build_3c_integrals 5 6.0 1.524 1.588 2.198 2.336 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=109.283, yerr=0.0 Plot: name="GW_PBE_4benzene_timings_6cpu_1gpu", title="Timings of GW_PBE_4benzene with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="rest", label="rest", y=48.945, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=27.002, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.829, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=8.267, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=7.358, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.882, 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 0.029 0.031 219.016 219.016 qs_forces 1 2.0 0.000 0.000 218.537 218.537 rebuild_ks_matrix 7 6.6 0.000 0.000 213.998 213.998 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 213.998 213.998 hfx_ks_matrix 7 8.6 0.000 0.000 209.839 209.842 dbt_total 849 11.0 0.010 0.010 156.249 156.249 hfx_ri_update_ks 7 9.6 0.000 0.000 117.862 117.862 hfx_ri_update_ks_Pmat 7 10.6 23.392 23.414 117.856 117.857 qs_energies 1 3.0 0.000 0.000 113.246 113.246 scf_env_do_scf 1 4.0 0.000 0.000 111.262 111.262 qs_ks_update_qs_env 8 6.0 0.000 0.000 108.753 108.754 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 105.252 105.252 hfx_ri_update_forces 1 7.0 1.093 1.097 91.975 91.977 dbt_contract 207 12.4 0.056 0.057 88.512 88.513 dbt_tas_total 369 13.4 0.088 0.090 71.899 71.899 dbt_tas_multiply 216 13.5 0.001 0.001 68.894 68.895 dbt_copy 423 11.8 0.048 0.048 62.484 62.554 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 56.922 56.922 init_scf_loop 2 5.0 0.000 0.000 54.338 54.339 dbt_tas_dbm 216 15.5 0.002 0.002 53.910 53.910 hfx_ri_forces_Pmat_3c 1 8.0 3.980 4.001 52.776 52.843 dbm_multiply 216 17.5 50.490 50.552 50.490 50.552 dbt_reshape 175 13.2 21.334 21.415 47.418 47.561 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 33.069 33.069 precalc_derivatives 1 8.0 2.039 2.053 32.486 32.488 mp_waitall_2 1022 16.5 24.116 24.214 24.116 24.214 dbt_tas_mm_2 91 16.5 0.001 0.001 22.390 22.390 dbt_communicate_buffer 175 14.2 0.005 0.005 20.021 20.029 dbt_tas_reserve_blocks_index 1323 15.4 1.855 1.859 19.601 19.704 dbt_crop 372 13.7 14.969 15.066 19.252 19.470 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 18.555 18.555 dbm_reserve_blocks 1491 16.3 18.415 18.530 18.415 18.530 build_3c_derivatives 3 9.0 3.044 3.099 18.369 18.371 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 17.113 17.113 dbt_tas_mm_3T 77 17.1 0.000 0.001 16.902 16.992 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 15.880 15.880 dbt_reserve_blocks_index 889 14.5 0.695 0.696 15.651 15.806 dbt_reserve_blocks_index_array 859 13.5 0.008 0.008 15.357 15.506 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.986 12.063 dbt_tas_copy 248 12.5 4.981 5.036 9.376 9.481 mp_sync 2901 12.8 7.580 7.919 7.580 7.919 dbt_tas_replicate 168 15.1 2.457 2.458 5.396 5.464 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 2.048 2.062 5.447 5.461 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.443 5.443 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.704 4.705 dbt_tas_reserve_blocks_templat 266 13.6 0.118 0.119 4.460 4.514 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=219.016, 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=81.26899999999998, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=50.49, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=24.116, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=23.392, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=21.334, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=18.415, yerr=0.0 Running RI-MP2_ammonia.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-MP2_ammonia_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.015 108.071 108.071 qs_energies 1 2.0 0.000 0.000 107.870 107.870 mp2_main 1 3.0 0.000 0.000 98.916 98.916 mp2_gpw_main 1 4.0 0.001 0.001 98.338 98.338 mp2_ri_gpw_compute_in 1 5.0 0.576 0.577 52.575 52.608 mp2_ri_gpw_compute_en 1 5.0 0.099 0.099 45.694 45.726 mp2_ri_gpw_compute_in_loop 1 6.0 0.015 0.015 44.227 44.260 mp2_ri_gpw_compute_en_RI_loop 1 6.0 13.049 13.110 42.979 42.981 dbcsr_multiply_generic 2666 8.0 0.175 0.179 23.526 23.582 ao_to_mo_and_store_B_mult_1 1328 7.0 0.016 0.017 22.563 22.620 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.808 0.816 17.078 17.211 local_gemm 1040 8.0 16.270 16.395 16.270 16.395 mp2_eri_3c_integrate_gpw 1328 7.0 0.020 0.020 16.233 16.319 make_m2s 5332 9.0 0.064 0.066 13.702 13.821 make_images 5332 10.0 2.257 2.272 13.508 13.623 make_images_data 5332 11.0 0.075 0.077 9.482 9.579 hybrid_alltoall_any 5332 12.0 9.265 9.359 9.294 9.390 multiply_cannon 2666 9.0 0.436 0.440 9.105 9.184 multiply_cannon_loop 2666 10.0 0.210 0.215 7.914 8.006 scf_env_do_scf 1 3.0 0.000 0.000 8.001 8.002 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 8.001 8.002 integrate_v_rspace 1338 8.0 1.057 1.061 7.856 7.889 get_2c_integrals 1 6.0 0.005 0.005 7.764 7.771 fft_wrap_pw1pw2 26668 10.4 0.151 0.154 7.612 7.747 collocate_function 1328 8.0 5.231 5.247 7.222 7.361 compute_2c_integrals 1 7.0 0.008 0.008 7.124 7.124 compute_2c_integrals_loop_lm 1 8.0 0.025 0.025 6.944 6.950 mp2_eri_2c_integrate_gpw 1 9.0 2.100 2.116 6.920 6.925 mp2_ri_gpw_compute_en_comm 221 7.0 1.090 1.103 6.111 6.375 qs_scf_new_mos 10 5.0 0.000 0.000 6.281 6.286 mp2_ri_gpw_compute_en_ener 1040 7.0 5.581 5.646 5.581 5.646 grid_integrate_task_list 1338 9.0 5.437 5.456 5.437 5.456 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.655 3.704 5.186 5.254 fft_wrap_pw1pw2_20 10647 11.4 0.024 0.025 4.335 4.498 multiply_cannon_multrec 2676 11.0 2.022 2.155 4.184 4.298 mp_sendrecv_dm3 442 8.0 3.951 4.204 3.951 4.204 pw_gpu_r3dc1d_3d 13282 12.2 3.698 3.837 3.698 3.837 copy_dbcsr_to_fm 1351 8.0 0.097 0.097 3.549 3.574 eigensolver 11 5.8 0.002 0.002 3.537 3.541 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.779 2.780 cp_fm_diag_elpa_base 11 7.8 2.683 2.704 2.778 2.778 potential_pw2rs 2666 10.0 0.105 0.106 2.724 2.740 pw_gpu_c1dr3d_3d 13280 12.7 2.629 2.630 2.629 2.630 fft_wrap_pw1pw2_10 15957 11.5 0.022 0.022 2.299 2.324 collocate_single_gaussian 1328 10.0 0.099 0.101 2.270 2.306 replicate_iaK_2intgroup 1 6.0 2.134 2.156 2.278 2.301 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.208 2.237 fill_local_i_aL 884 7.5 2.229 2.233 2.229 2.233 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=108.071, 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=58.468999999999994, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=16.27, 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=13.049, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=9.265, 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=5.581, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.437, 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 0.092 0.095 199.638 199.638 qs_energies 1 2.0 0.000 0.000 198.502 198.502 scf_env_do_scf 1 3.0 0.000 0.000 184.235 184.236 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 184.235 184.235 qs_ks_update_qs_env 15 5.0 0.000 0.000 86.122 86.126 rebuild_ks_matrix 15 6.0 0.000 0.000 85.920 85.924 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 85.920 85.924 qs_scf_new_mos 15 5.0 0.145 0.168 66.105 66.141 fft_wrap_pw1pw2 1056 10.6 0.030 0.030 53.742 53.792 eigensolver 15 6.0 0.002 0.003 47.297 47.339 qs_vxc_create 15 8.0 0.108 0.125 42.347 42.366 sum_up_and_integrate 15 8.0 0.001 0.001 41.995 42.011 integrate_v_rspace 15 9.0 0.048 0.049 41.969 41.984 grid_integrate_task_list 15 10.0 34.434 34.437 34.434 34.437 calculate_dispersion_nonloc 15 9.0 1.247 1.254 33.537 33.538 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.436 29.437 calculate_rho_elec 16 6.0 0.185 0.186 29.436 29.437 cp_fm_diag_elpa 15 7.0 0.000 0.000 28.668 28.674 cp_fm_diag_elpa_base 15 8.0 26.807 27.372 28.661 28.661 fft_wrap_pw1pw2_150 735 11.8 0.005 0.005 27.815 27.836 pw_gpu_c1dr3d_3d_ps 555 12.6 5.613 5.617 27.621 27.650 pw_gpu_r3dc1d_3d_ps 501 12.5 5.362 5.601 26.085 26.105 grid_collocate_task_list 16 7.0 17.556 17.571 17.556 17.571 cp_fm_cholesky_restore 45 7.0 16.677 17.396 16.677 17.396 copy_dbcsr_to_fm 16 5.9 0.508 0.540 16.130 16.160 dbcsr_to_fm_plan_create 16 6.9 13.164 13.433 15.080 15.162 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 13.467 13.516 vdW_theta_forward 15 10.0 0.607 0.617 12.459 12.480 density_rs2pw 16 7.0 0.002 0.002 11.686 11.700 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.211 10.211 vdW_theta_inverse 15 10.0 0.416 0.417 10.157 10.158 mp_alltoall_z22v 1056 14.6 9.288 9.571 9.288 9.571 pw_gpu_ffc 555 13.6 9.148 9.161 9.148 9.161 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.845 8.945 xc_vxc_pw_create 15 9.0 0.186 0.187 8.702 8.702 pw_gpu_cff 501 13.5 8.631 8.638 8.631 8.638 potential_pw2rs 15 10.0 0.007 0.007 7.486 7.505 pw_gpu_sf 555 13.6 6.809 6.817 6.809 6.817 pw_gpu_fg 501 13.5 6.795 6.805 6.795 6.805 x_to_yz 555 13.6 1.077 1.080 6.018 6.056 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.634 5.636 yz_to_x 501 13.5 0.894 0.894 5.242 5.483 xc_pw_derive 90 11.0 0.001 0.001 5.166 5.177 cp_fm_uplo_to_full 30 8.0 3.804 5.040 3.804 5.040 xc_rho_set_and_dset_create 15 10.0 0.134 0.135 5.010 5.011 build_core_ppnl 1 5.0 4.928 5.005 4.928 5.005 gspace_mixing 14 5.0 0.129 0.129 4.171 4.171 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=199.638, 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=91.00000000000001, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.434, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=26.807, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.556, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=16.677, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="dbcsr_to_fm_plan_create", label="dbcsr_to_fm_plan_create", y=13.164, 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 2.228 2.356 165.034 165.034 qs_energies 1 2.0 0.000 0.000 162.586 162.587 ls_scf 1 3.0 0.000 0.000 154.931 154.936 ls_scf_main 1 4.0 0.001 0.001 143.259 143.259 density_matrix_trs4 5 5.0 0.004 0.004 114.381 114.399 dbcsr_multiply_generic 95 6.2 0.164 0.164 98.710 98.711 multiply_cannon 95 7.2 2.816 3.173 69.325 69.515 multiply_cannon_loop 95 8.2 0.170 0.171 58.139 58.409 multiply_cannon_multrec 190 9.2 44.168 44.495 49.472 49.768 ls_scf_dm_to_ks 5 5.0 0.000 0.000 26.971 26.989 make_m2s 190 7.2 0.016 0.016 25.011 25.060 make_images 190 8.2 5.544 5.556 24.457 24.505 matrix_ls_to_qs 5 6.0 0.000 0.000 17.682 17.713 dbcsr_complete_redistribute 11 7.5 10.600 10.672 15.037 15.099 matrix_decluster 5 7.0 0.000 0.000 13.686 13.746 arnoldi_extremal 6 6.2 0.000 0.000 12.188 12.189 arnoldi_normal_ev 6 7.2 0.005 0.005 12.188 12.188 build_subspace 12 8.2 0.033 0.033 11.949 11.949 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.144 11.193 rebuild_ks_matrix 6 7.2 0.000 0.000 10.799 10.801 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.799 10.801 dbcsr_matrix_vector_mult 310 9.0 0.077 0.078 10.668 10.735 build_dftb_coulomb 6 9.2 0.831 0.834 10.503 10.505 make_images_data 190 9.2 0.007 0.007 10.330 10.367 dbcsr_matrix_vector_mult_local 310 10.0 10.140 10.210 10.145 10.214 hybrid_alltoall_any 201 10.0 6.833 6.841 9.936 9.976 ls_scf_init_scf 1 4.0 0.000 0.000 9.953 9.957 tb_ewald_overlap 6 10.2 9.387 9.473 9.387 9.473 calculate_norms 380 9.2 8.058 8.087 8.058 8.087 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.065 8.069 dbcsr_finalize 277 7.6 0.108 0.110 7.654 7.739 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.589 7.591 matrix_sqrt_Newton_Schulz 1 6.0 0.001 0.001 7.277 7.277 dbcsr_merge_all 247 8.6 1.428 1.502 7.007 7.094 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.929 6.984 build_neighbor_lists_sab_tbe 1 5.0 6.740 6.795 6.740 6.795 dbcsr_copy 443 8.0 1.018 1.027 5.027 5.048 setup_rec_index_2d 190 8.2 4.895 4.923 4.895 4.923 dbcsr_special_finalize 285 9.2 0.005 0.005 4.903 4.905 dbcsr_sort_indices 643 10.1 4.607 4.610 4.607 4.610 dbcsr_add_d 130 6.0 0.001 0.001 4.332 4.424 dbcsr_add_anytype 130 7.0 1.869 1.873 4.332 4.424 dbcsr_dot 66 6.3 3.915 3.917 4.173 4.226 dbcsr_mm_accdrv_process 8119 10.0 0.433 0.487 4.202 4.225 dbcsr_copy_into_existing 5 8.0 3.996 4.025 3.996 4.025 dbcsr_mm_accdrv_process_sort 8119 11.0 3.714 3.738 3.714 3.738 tree_to_linear_d 11 10.5 3.610 3.610 3.610 3.610 dbcsr_data_new 3509 9.3 3.399 3.580 3.399 3.580 mp_waitall_1 2666 10.6 3.484 3.532 3.484 3.532 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=165.034, 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=82.681, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=44.168, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=10.6, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=10.14, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.387, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=8.058, 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 0.007 0.007 49.788 49.788 lib_test 1 2.0 0.000 0.000 49.756 49.778 dbcsr_run_tests 3 3.0 0.000 0.000 49.755 49.776 test_multiplies_multiproc 3 4.0 0.001 0.001 38.382 38.472 dbcsr_multiply_generic 9 5.0 0.002 0.002 29.488 29.494 multiply_cannon 9 6.0 0.200 0.217 19.277 19.723 multiply_cannon_loop 9 7.0 0.003 0.003 17.712 17.919 multiply_cannon_multrec 18 8.0 9.320 9.527 16.549 16.741 dbcsr_make_random_matrix 9 4.0 7.740 7.935 11.235 11.329 dbcsr_finalize 27 5.7 0.001 0.001 7.745 7.864 dbcsr_merge_all 18 6.5 3.761 3.775 7.627 7.744 dbcsr_mm_accdrv_process 8199 9.0 1.189 1.399 7.008 7.014 dbcsr_redistribute 9 5.0 3.654 3.709 6.156 6.183 make_m2s 18 6.0 0.001 0.001 5.214 5.226 make_images 18 7.0 0.365 0.370 5.179 5.189 dbcsr_mm_accdrv_process_sort 8199 10.0 4.802 4.817 4.802 4.817 make_images_data 18 8.0 0.001 0.001 3.064 3.078 hybrid_alltoall_any 18 9.0 2.526 2.534 3.022 3.035 mp_alltoall_d11v 27 6.0 2.197 2.226 2.197 2.226 dbcsr_data_copy_aa2 18 7.5 1.824 1.966 1.824 1.966 tree_to_linear_d 9 7.0 1.901 1.942 1.901 1.942 dbcsr_data_release 507 7.7 1.445 1.464 1.445 1.464 jit_kernel_multiply 6 10.0 1.016 1.235 1.016 1.235 dbcsr_data_new 354 7.4 0.995 1.114 0.995 1.114 dbcsr_checksum 6 5.0 1.080 1.088 1.092 1.092 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=49.788, yerr=0.0 Plot: name="dbcsr_timings_6cpu_1gpu", title="Timings of dbcsr with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="rest", label="rest", y=20.510999999999996, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.32, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.74, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.802, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.761, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.654, 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 0.046 0.048 213.212 213.212 qs_mol_dyn_low 1 2.0 0.004 0.005 211.629 211.663 qs_forces 6 3.8 0.001 0.001 132.169 132.169 qs_energies 6 4.8 0.001 0.001 124.715 124.715 scf_env_do_scf 6 5.8 0.001 0.001 117.664 117.664 scf_env_do_scf_inner_loop 113 6.2 0.006 0.009 110.298 110.298 velocity_verlet 5 3.0 0.004 0.004 101.783 101.835 rebuild_ks_matrix 119 8.1 0.001 0.001 91.077 91.078 qs_ks_build_kohn_sham_matrix 119 9.1 0.023 0.023 91.077 91.078 qs_ks_update_qs_env 119 7.3 0.001 0.002 85.947 85.947 fft_wrap_pw1pw2 2059 12.4 0.046 0.050 71.768 71.846 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 68.829 68.995 qs_vxc_create 119 10.1 0.002 0.002 57.617 57.620 xc_vxc_pw_create 119 11.1 1.577 1.581 57.615 57.618 qmmm_el_coupling 6 3.8 0.000 0.000 42.285 42.291 qmmm_elec_with_gaussian 6 4.8 0.040 0.040 42.279 42.284 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 40.547 40.557 xc_pw_derive 714 13.1 0.011 0.011 40.333 40.400 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.853 10.949 38.645 38.665 qmmm_elec_gaussian_low_G 6 6.8 35.704 35.715 35.704 35.715 qmmm_forces 6 3.8 0.002 0.002 34.386 34.386 qmmm_forces_with_gaussian 6 4.8 0.050 0.051 33.587 33.997 pw_gpu_r3dc1d_3d_ps 964 14.0 9.922 10.012 33.064 33.126 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 32.139 32.542 xc_rho_set_and_dset_create 119 12.1 2.499 2.505 28.843 28.879 qmmm_forces_gaussian_low_G 6 6.8 27.018 27.444 27.018 27.444 xc_pw_divergence 119 12.1 0.006 0.006 26.773 26.794 qs_rho_update_rho_low 119 7.3 0.001 0.001 24.028 24.262 calculate_rho_elec 119 8.3 1.120 1.121 24.027 24.261 mp_alltoall_z22v 2059 16.4 18.316 18.375 18.316 18.375 density_rs2pw 119 9.3 0.009 0.009 17.723 17.920 sum_up_and_integrate 119 10.1 0.005 0.005 16.575 16.595 integrate_v_rspace 119 11.1 0.023 0.026 16.363 16.383 x_to_yz 1095 15.8 2.508 2.511 12.480 12.515 dbcsr_multiply_generic 2598 12.3 0.109 0.111 11.333 11.493 potential_pw2rs 119 12.1 0.034 0.035 10.634 10.635 yz_to_x 964 15.0 1.903 1.905 10.247 10.271 multiply_cannon 2598 13.3 0.234 0.236 9.617 9.869 qs_ks_ddapc 119 10.1 0.003 0.003 9.493 9.512 multiply_cannon_loop 2598 14.3 0.263 0.266 9.104 9.353 pw_gpu_sf 1095 15.8 8.760 8.767 8.760 8.767 pw_gpu_fg 964 15.0 7.822 8.004 7.822 8.004 init_scf_loop 6 6.8 0.000 0.000 7.363 7.363 qs_scf_new_mos 113 7.2 0.001 0.001 7.165 7.167 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.164 7.166 ot_scf_mini 113 9.2 0.002 0.002 6.869 6.870 multiply_cannon_multrec 5196 15.3 3.175 3.231 6.701 6.753 pw_gpu_ffc 1095 15.8 6.534 6.609 6.534 6.609 grid_integrate_task_list 119 12.1 5.705 5.729 5.705 5.729 xc_functional_eval 238 13.1 0.003 0.004 5.349 5.352 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.163 5.163 grid_collocate_task_list 119 9.3 5.147 5.158 5.147 5.158 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.121 5.143 qmmm_forces_with_gaussian_LG 6 7.8 5.121 5.143 5.121 5.143 pw_gpu_cff 964 15.0 5.003 5.057 5.003 5.057 pw_poisson_solve 125 9.9 0.004 0.004 4.922 4.930 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 4.843 4.864 qmmm_elec_with_gaussian_LG 6 7.8 4.843 4.864 4.843 4.864 ot_mini 113 10.2 0.001 0.001 4.737 4.738 init_scf_run 6 5.8 0.000 0.000 4.653 4.654 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.653 4.653 pw_derive 1089 13.4 4.304 4.321 4.304 4.321 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=213.212, yerr=0.0 Plot: name="MQAE_single_node_timings_6cpu_1gpu", title="Timings of MQAE_single_node with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="rest", label="rest", y=111.39899999999999, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=35.704, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=27.018, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.316, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.853, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.922, yerr=0.0 Summary: Performance test took 44 minutes. Status: OK ---> Removed intermediate container 0d2ad3477a2d ---> c9411106a54e Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 1eb91882af30 ---> Removed intermediate container 1eb91882af30 ---> 16cbade05efc Step 47/47 : ENTRYPOINT [] ---> Running in f1b06de54df3 ---> Removed intermediate container f1b06de54df3 ---> f2dabffbc9bc [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built f2dabffbc9bc Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-perf-cuda-volta:master Pushing new image... done. #################### Running Image cp2k-perf-cuda-volta #################### Uploading artifacts... done EndDate: 2026-09-22 01:24:36+00:00