StartDate: 2026-08-27 06:12:45+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 8ddd909fbc89cfdc7b275e0ca702763d6045d73c CommitTime: 2026-08-27 08:49:43 +0800 CommitAuthor: SY Wang CommitSubject: Implement ODA for ADIIS (#5852) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=8ddd909fbc89cfdc7b275e0ca702763d6045d73c 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 426MB Step 1/47 : FROM nvidia/cuda:12.9.1-devel-ubuntu24.04 12.9.1-devel-ubuntu24.04: Pulling from nvidia/cuda 32f112e3802c: Pulling fs layer 644e9b203583: Pulling fs layer 02559cd4bc8d: Pulling fs layer 2cd52cbb1ebe: Pulling fs layer 6e8af4fd0a07: Pulling fs layer 15a17189b2df: Pulling fs layer 02cb0e091e33: Pulling fs layer 9c3d619183d2: Pulling fs layer 7f7602a82106: Pulling fs layer 5a2aba542b08: Pulling fs layer 6cb9b761b877: Pulling fs layer 2cd52cbb1ebe: Waiting 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 7f7602a82106: Download complete 6cb9b761b877: Verifying Checksum 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: Verifying Checksum 15a17189b2df: Download complete 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/47 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/47 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/47 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/47 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/47 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/47 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> ae920e0abda3 Step 8/47 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 94839a704e2d Step 9/47 : RUN mkdir scripts ---> Using cache ---> 433a8b0a0499 Step 10/47 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./scripts/ ---> Using cache ---> da60dbc45fc4 Step 11/47 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 4dc50bf6f76b 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 ---> de6c981a5fd1 Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> df9c2c4af0ca Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 3371c7fe7d41 Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 59fcc7aafee0 Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> effaa42b4d1d Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 365e66cb8544 Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 5ea895b14f2f Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 6ce021772485 Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> c13db79db15d Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> ced268f75ee4 Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> e957eaf5431c Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 322438d9614d Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 12ed7b82732c Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 7955f48b7aa8 Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 9c975d90e30b Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> c3f8079ac9c8 Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> ee47d4414340 Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> d492af1aca4f Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in f2975d634975 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 43.00 seconds. ==================== Installing pugixml ==================== wget --quiet https://www.cp2k.org/static/downloads/pugixml-1.15.tar.gz -O pugixml-1.15.tar.gz pugixml-1.15.tar.gz: OK Checksum of pugixml-1.15.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/pugixml-1.15 Step pugixml took 9.00 seconds. ==================== Installing SpFFT ==================== wget --quiet https://www.cp2k.org/static/downloads/SpFFT-1.1.1.tar.gz -O SpFFT-1.1.1.tar.gz SpFFT-1.1.1.tar.gz: OK Checksum of SpFFT-1.1.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpFFT-1.1.1 Step spfft took 22.00 seconds. ==================== Installing SpLA ==================== wget --quiet https://www.cp2k.org/static/downloads/SpLA-1.6.1.tar.gz -O SpLA-1.6.1.tar.gz SpLA-1.6.1.tar.gz: OK Checksum of SpLA-1.6.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpLA-1.6.1 Step spla took 24.00 seconds. ==================== Installing SIRIUS ==================== wget --quiet https://www.cp2k.org/static/downloads/SIRIUS-7.11.1.tar.gz -O SIRIUS-7.11.1.tar.gz SIRIUS-7.11.1.tar.gz: OK Checksum of SIRIUS-7.11.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.11.1 Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.11.1/cuda Step sirius took 443.00 seconds. Step trexio took 0.00 seconds. Step MCL took 0.00 seconds. ---> Removed intermediate container f2975d634975 ---> ada80844ccdb Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> 010e93a194ca Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in 12cd8be04044 ==================== Installing DBCSR ==================== wget --quiet https://www.cp2k.org/static/downloads/dbcsr-2.10.0.tar.gz -O dbcsr-2.10.0.tar.gz dbcsr-2.10.0.tar.gz: OK Checksum of dbcsr-2.10.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/dbcsr-2.10.0 Installing from scratch into /opt/cp2k-toolchain/install/dbcsr-2.10.0-cuda Step DBCSR took 129.00 seconds. ---> Removed intermediate container 12cd8be04044 ---> ad40f5599f83 Step 33/47 : WORKDIR /opt/cp2k ---> Running in b0d3b6b7dc8d ---> Removed intermediate container b0d3b6b7dc8d ---> 451f9c80fbfc Step 34/47 : COPY ./src ./src ---> d440518293b9 Step 35/47 : COPY ./data ./data ---> a18a5e498e4b Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> c46805d7ffce Step 37/47 : COPY ./cmake ./cmake ---> d12e5663134a Step 38/47 : COPY ./CMakeLists.txt . ---> 881d9a523e5f Step 39/47 : COPY ./CMakePresets.json . ---> e6c912bb4b1c Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 7e9cba3d7804 Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 01d111983fb3 ==================== Building CP2K ==================== -- The Fortran compiler identification is GNU 13.3.0 -- The C compiler identification is GNU 13.3.0 -- The CXX compiler identification is GNU 13.3.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/bin/gfortran - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/gcc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/g++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found PkgConfig: /usr/bin/pkg-config (found version "1.8.1") -- Found Python: /usr/bin/python3.12 (found version "3.12.3") found components: Interpreter -- Found MPI_C: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so (found version "5.0") -- Found MPI_CXX: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so (found version "5.0") -- Found MPI_Fortran: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpifort.so (found version "5.0") -- Found MPI: TRUE (found version "5.0") found components: C CXX Fortran -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS _mkl_interface_library _mkl_thread_library _mkl_core_library _mkl_scalapack_library _mkl_blacs_library) -- Checking for module 'openblas' -- Found openblas, version 0.3.34 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Checking for module 'scalapack' -- Package 'mpi', required by 'scalapack', not found Package 'lapack', required by 'scalapack', not found Package 'blas', required by 'scalapack', not found -- Found SCALAPACK: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a -- Found Threads: TRUE -- Using LIBXS + LIBXSMM for Small Matrix Multiplication -- CP2K_WITH_GPU is deprecated in favor of CMAKE_HIP_ARCHITECTURES or CMAKE_CUDA_ARCHITECTURES ------------------------------------------------------------ - DBCSR - ------------------------------------------------------------ -- Found MPI: TRUE (found version "5.0") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- The CUDA compiler identification is NVIDIA 12.9.86 with host compiler GNU 13.3.0 -- Detecting CUDA compiler ABI info -- Detecting CUDA compiler ABI info - done -- Check for working CUDA compiler: /usr/local/cuda/bin/nvcc - skipped -- Detecting CUDA compile features -- Detecting CUDA compile features - done -- Found CUDAToolkit: /usr/local/cuda/targets/x86_64-linux/include (found version "12.9.86") ----------------------------------------------------------- - CUDA - ----------------------------------------------------------- -- GPU architecture number: 70 -- GPU profiling enabled: OFF -- CUDA compiler and libraries found ------------------------------------------------------------ - OPENMP - ------------------------------------------------------------ -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Checking for one of the modules 'elpa_openmp' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "2.2.0") found components: C Fortran -- Found MPI: TRUE (found version "5.0") found components: CXX -- Found OPENBLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Checking for one of the modules 'fftw3' -- Checking for one of the modules 'fftw3f' -- Checking for one of the modules 'fftw3l' -- Checking for one of the modules 'fftw3q' -- Found Fftw: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Boost detected. satisfied by headers bundled with Libint2 distribution -- Found LibGint: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a -- Component omp of Spglib: NOT FOUND -- Component fortran of Spglib: FOUND (LIB_TYPE: static) -- Found package: Spglib -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- multicharge: Find installed package -- toml-f: Find installed package -- s-dftd3: Find installed package -- Found GSL: /opt/cp2k-toolchain/install/gsl-2.8/include (found version "2.8") -- Checking for one of the modules 'libxc>=3.0.0' -- Found LibXC: /opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxc.a (Required is at least version "3.0.0") -- Found LibSPG: /opt/cp2k-toolchain/install/spglib-2.7.0/lib/libsymspg.a -- Found HDF5: hdf5-shared (found version "2.2.0") found components: C -- Found FFTW: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Looking for Fortran sgemm -- Looking for Fortran sgemm - not found -- Found BLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_CUDA: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Checking for one of the modules 's-dftd3' -- Checking for one of the modules 'mctc-lib' -- Found DFTD3: /opt/cp2k-toolchain/install/tblite-0.7.0/lib/libs-dftd3.a -- Checking for one of the modules 'dftd4' -- Checking for one of the modules 'multicharge' -- Found DFTD4: /opt/cp2k-toolchain/install/tblite-0.7.0/lib/libdftd4.a -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so;-lm;-ldl -- Checking for one of the modules 'scalapack' -- Checking for one of the modules 'elpa;elpa_openmp;elpa-openmp-2019.05.001;elpa_openmp-2019.11.001;elpa_openmp-2020.05.001;elpa-2019.05.001;elpa-2019.11.001;elpa-2020.05.001' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so -- Checking for module 'libvdwxc>=0.5.0' -- Found libvdwxc, version 0.5.0 -- Checking for module 'fftw3' -- Found fftw3, version 3.3.11 -- Found LibVDWXC: vdwxc;fftw3 (Required is at least version "0.5.0") -- Setting build type to 'Release' as none was specified. -- Performing Test f2008-norm2 -- Performing Test f2008-norm2 - Success -- Performing Test f2008-block_construct -- Performing Test f2008-block_construct - Success -- Performing Test f2008-contiguous -- Performing Test f2008-contiguous - Success -- Performing Test f95-reshape-order-allocatable -- Performing Test f95-reshape-order-allocatable - Success -- FYPP preprocessor found. -- Adding libxs_jit.F from dependency libxs for compilation -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - Vendor: OpenBLAS - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.34/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so - LAPACK - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.34/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so - MPI - Include directories: /opt/cp2k-toolchain/install/mpich-5.0.1/include - Libraries: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so;/opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so - MPI_F08: Enabled - ScaLAPACK - Vendor: auto - Include directories: - Libraries: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a - Hardware acceleration - Backend: CUDA - GPU architectures: 70 - GPU profiling enabled: OFF - GPU-accelerated modules - ELPA: ON - GRID: ON - DBM: ON - PW: ON - LibXC - Include directories: /opt/cp2k-toolchain/install/libxc-7.1.2/include/ - Libraries: /opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxc.a - Spglib - Include directories: /opt/cp2k-toolchain/install/spglib-2.7.0/include;$ - HDF5 - Include directories: /opt/cp2k-toolchain/install/hdf5-2.2.0/include - Libraries: hdf5-shared - FFTW3 - Include directories: /opt/cp2k-toolchain/install/fftw-3.3.11/include - Libraries: /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a - LIBXS - Include directories: - Libraries: - SpLA - Include directories: /opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include;/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla - Libraries: $;$;$;$;MPI::MPI_CXX;MPI::MPI_C;MPI::MPI_Fortran - SpLA GEMM offloading - DFTD4 - Enabled via TBLITE - Include directories: /opt/cp2k-toolchain/install/tblite-0.7.0/include;/opt/cp2k-toolchain/install/tblite-0.7.0/include/dftd4/GNU-13.3.0 - Libraries: - TBLITE - Include directories: - Libraries: - SIRIUS - Include directories: - Libraries: - COSMA - Include directories: /opt/cp2k-toolchain/install/COSMA-2.8.4-cuda/include - Libraries: MPI::MPI_CXX;costa::costa;$;$;$<$:cosma::BLAS::blas>;$;$<$:Tiled-MM::Tiled-MM>;$<$:Tiled-MM::Tiled-MM>;$<$:semiprof::semiprof>;$<$:cosma::scalapack::scalapack> - Libint2 - Include directories: - Libraries: - LibGint - include directories: /opt/cp2k-toolchain/install/libGint-v1/include - libraries: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a - ELPA - Include directories: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/include/elpa_openmp-2026.02.002 - Libraries: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -------------------------------------------------------------------- - - - Dependencies not included in this build - - - -------------------------------------------------------------------- - DeePMD - PEXSI - ACE (libpace) - LibSMEAGOL - MiMiC - DLA-Future - PLUMED - LibFCI - GauXC - Libvori - LibTorch - TREXIO - OpenPMD - GreenX After building and installing CP2K, run the regtests with: /opt/cp2k/tests/do_regtest.py /opt/cp2k/bin psmp -- Configuring done (13.8s) -- Generating done (0.6s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 01d111983fb3 ---> d26654264151 Step 42/47 : COPY ./benchmarks ./benchmarks ---> 5e347bdd95d2 Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> 7d960931b0e2 Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> b0713531dfd4 Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 59487e2d4f4c ============== 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 83 input files and 0 errors. ========== Running Performance Test ========== Plot: name="total_timings_6cpu_1gpu", title="Total Timings with 6 CPU Cores and 1 GPU", ylabel="time [s]" Running H2O-64.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.030 0.031 103.371 103.371 qs_mol_dyn_low 1 2.0 0.005 0.005 102.936 102.939 qs_forces 11 3.9 0.002 0.002 102.883 102.883 qs_energies 11 4.9 0.001 0.001 91.528 91.530 scf_env_do_scf 11 5.9 0.001 0.001 75.869 75.870 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 64.713 64.713 velocity_verlet 10 3.0 0.002 0.002 63.451 63.470 rebuild_ks_matrix 119 8.3 0.001 0.001 27.743 27.747 qs_ks_build_kohn_sham_matrix 119 9.3 0.022 0.022 27.742 27.746 dbcsr_multiply_generic 2286 12.5 0.155 0.157 26.351 26.378 qs_ks_update_qs_env 119 7.6 0.001 0.001 25.740 25.742 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.274 22.286 calculate_rho_elec 119 8.7 0.898 0.904 22.273 22.286 qs_scf_new_mos 108 7.5 0.001 0.001 21.791 21.795 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.790 21.795 ot_scf_mini 108 9.5 0.003 0.003 19.790 19.793 fft_wrap_pw1pw2 1201 11.6 0.024 0.024 17.148 17.182 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.726 14.769 sum_up_and_integrate 119 10.3 0.005 0.005 14.572 14.586 integrate_v_rspace 119 11.3 0.355 0.359 14.471 14.484 multiply_cannon 2286 13.5 0.356 0.359 13.290 13.290 multiply_cannon_loop 2286 14.5 0.279 0.283 12.133 12.155 ot_mini 108 10.5 0.001 0.001 11.439 11.442 make_m2s 4572 13.5 0.047 0.048 11.341 11.375 density_rs2pw 119 9.7 0.008 0.009 11.217 11.370 make_images 4572 14.5 1.178 1.178 11.155 11.185 init_scf_loop 11 6.9 0.000 0.000 11.072 11.072 grid_collocate_task_list 119 9.7 10.130 10.255 10.130 10.255 pw_gpu_r3dc1d_3d_ps 606 13.1 2.395 2.412 8.804 8.818 pw_gpu_c1dr3d_3d_ps 595 14.2 2.265 2.288 8.315 8.334 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.102 8.192 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.943 7.943 prepare_preconditioner 11 7.9 0.000 0.000 7.639 7.640 make_preconditioner 11 8.9 0.000 0.000 7.639 7.640 grid_integrate_task_list 119 12.3 7.472 7.490 7.472 7.490 init_scf_run 11 5.9 0.000 0.000 7.046 7.046 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.046 7.046 qs_ot_get_derivative 108 11.5 0.002 0.002 7.006 7.008 hybrid_alltoall_any 4725 16.4 4.939 4.960 6.740 6.756 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.442 6.707 make_images_data 4572 15.5 0.059 0.060 6.641 6.648 potential_pw2rs 119 12.3 0.037 0.038 6.643 6.644 multiply_cannon_multrec 4572 15.5 2.053 2.087 6.492 6.517 mp_alltoall_z22v 1201 15.6 4.436 4.530 4.436 4.530 ot_diis_step 108 11.5 0.006 0.006 4.409 4.409 build_core_ppl_forces 11 5.9 4.102 4.170 4.102 4.170 wfi_extrapolate 11 7.9 0.001 0.001 4.120 4.120 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.068 4.110 dbcsr_mm_accdrv_process 9594 16.2 1.132 1.292 4.044 4.087 mp_waitall_1 64495 16.9 3.828 3.924 3.828 3.924 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.823 3.826 apply_single 119 13.6 0.001 0.001 3.823 3.826 dbcsr_complete_redistribute 329 12.2 1.301 1.310 3.438 3.712 qs_ot_get_p 119 10.4 0.001 0.002 3.682 3.683 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.478 3.479 calculate_dm_sparse 119 9.5 0.001 0.001 3.459 3.468 multiply_cannon_sync_h2d 4572 15.5 3.133 3.200 3.133 3.200 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.152 3.153 transfer_rs2pw 487 10.6 0.009 0.009 2.771 2.951 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.840 2.841 yz_to_x 606 14.1 0.469 0.477 2.732 2.777 pw_poisson_solve 119 10.3 0.003 0.003 2.721 2.730 x_to_yz 595 15.2 0.505 0.510 2.679 2.716 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.660 2.669 qs_create_task_list 11 7.9 0.000 0.000 2.592 2.637 generate_qs_task_list 11 8.9 1.207 1.212 2.592 2.636 transfer_rs2pw_140 130 11.5 1.636 1.664 2.311 2.507 calculate_first_density_matrix 1 7.0 0.000 0.000 2.461 2.461 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.448 2.451 jit_kernel_multiply 10 15.5 2.286 2.408 2.286 2.408 cp_fm_cholesky_invert 11 10.9 2.401 2.402 2.401 2.402 qs_ot_p2m_diag 50 11.0 0.090 0.091 2.391 2.392 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.302 2.303 pw_gpu_fg 606 14.1 2.230 2.252 2.230 2.252 build_core_ppl 11 7.9 2.100 2.126 2.100 2.126 dbcsr_special_finalize 6858 15.5 0.041 0.042 2.100 2.109 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.062 2.070 cp_dbcsr_syevd 50 12.0 0.006 0.006 2.068 2.068 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=103.371, 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=72.292, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.13, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.472, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.939, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.436, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.102, yerr=0.0 Running H2O-64_nonortho.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_nonortho_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.029 0.031 95.540 95.540 qs_mol_dyn_low 1 2.0 0.004 0.004 95.095 95.098 qs_forces 11 3.9 0.002 0.002 95.045 95.045 qs_energies 11 4.9 0.001 0.001 83.633 83.634 scf_env_do_scf 11 5.9 0.001 0.001 67.254 67.254 velocity_verlet 10 3.0 0.002 0.002 60.315 60.333 scf_env_do_scf_inner_loop 96 6.5 0.005 0.008 55.921 55.921 rebuild_ks_matrix 107 8.3 0.001 0.001 25.523 25.523 qs_ks_build_kohn_sham_matrix 107 9.3 0.020 0.020 25.522 25.522 dbcsr_multiply_generic 1966 12.4 0.136 0.139 24.104 24.127 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.367 23.367 qs_scf_new_mos 96 7.5 0.001 0.001 19.481 19.491 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.480 19.490 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.985 17.994 calculate_rho_elec 107 8.7 0.803 0.813 17.985 17.993 ot_scf_mini 96 9.5 0.003 0.003 17.703 17.705 fft_wrap_pw1pw2 1081 11.6 0.021 0.022 15.619 15.675 sum_up_and_integrate 107 10.3 0.004 0.004 13.575 13.584 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.433 13.516 integrate_v_rspace 107 11.3 0.327 0.328 13.485 13.494 multiply_cannon 1966 13.4 0.304 0.304 12.049 12.162 init_scf_loop 11 6.9 0.000 0.001 11.248 11.248 multiply_cannon_loop 1966 14.4 0.242 0.245 10.957 10.973 make_m2s 3932 13.4 0.042 0.043 10.510 10.659 make_images 3932 14.4 1.100 1.142 10.345 10.492 density_rs2pw 107 9.7 0.007 0.008 10.187 10.306 ot_mini 96 10.5 0.001 0.001 10.252 10.254 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.947 8.947 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.072 8.214 pw_gpu_r3dc1d_3d_ps 546 13.1 2.184 2.231 8.041 8.061 prepare_preconditioner 11 7.9 0.000 0.000 7.798 7.811 make_preconditioner 11 8.9 0.000 0.000 7.798 7.811 pw_gpu_c1dr3d_3d_ps 535 14.2 2.036 2.069 7.551 7.587 grid_integrate_task_list 107 12.3 7.167 7.178 7.167 7.178 grid_collocate_task_list 107 9.7 6.959 7.048 6.959 7.048 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.640 6.903 init_scf_run 11 5.9 0.000 0.000 6.746 6.746 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.745 6.745 hybrid_alltoall_any 4079 16.3 4.508 4.654 6.326 6.327 qs_ot_get_derivative 96 11.5 0.002 0.002 6.239 6.240 make_images_data 3932 15.4 0.053 0.053 6.164 6.181 multiply_cannon_multrec 3932 15.4 1.841 1.897 6.035 6.045 potential_pw2rs 107 12.3 0.033 0.035 5.991 5.992 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.450 4.629 build_core_ppl_forces 11 5.9 4.104 4.229 4.104 4.229 mp_alltoall_z22v 1081 15.6 4.031 4.178 4.031 4.178 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.029 4.058 ot_diis_step 96 11.5 0.005 0.005 3.992 3.992 wfi_extrapolate 11 7.9 0.001 0.002 3.881 3.881 dbcsr_mm_accdrv_process 8450 16.1 0.933 0.953 3.846 3.879 dbcsr_complete_redistribute 317 12.2 1.246 1.295 3.517 3.779 qs_create_task_list 11 7.9 0.000 0.000 3.575 3.725 generate_qs_task_list 11 8.9 1.506 1.509 3.575 3.725 mp_waitall_1 55487 16.8 3.466 3.652 3.466 3.652 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.579 3.581 apply_single 107 13.6 0.001 0.001 3.579 3.581 calculate_dm_sparse 107 9.5 0.001 0.001 3.213 3.223 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.191 3.191 qs_ot_get_p 107 10.4 0.001 0.001 3.187 3.189 multiply_cannon_sync_h2d 3932 15.4 2.774 2.843 2.774 2.843 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.818 2.840 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.764 2.764 transfer_rs2pw 439 10.6 0.008 0.008 2.494 2.623 yz_to_x 546 14.1 0.418 0.425 2.492 2.574 pw_poisson_solve 107 10.3 0.003 0.003 2.460 2.466 x_to_yz 535 15.2 0.451 0.456 2.409 2.462 calculate_first_density_matrix 1 7.0 0.000 0.000 2.413 2.414 cp_fm_cholesky_invert 11 10.9 2.398 2.399 2.398 2.399 jit_kernel_multiply 10 15.6 2.354 2.355 2.354 2.355 transfer_dbcsr_to_fm 11 10.9 0.002 0.002 2.226 2.248 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.230 2.231 transfer_rs2pw_140 118 11.5 1.487 1.520 2.078 2.221 build_core_ppl 11 7.9 2.063 2.095 2.063 2.095 qs_ot_p2m_diag 44 11.0 0.079 0.081 2.086 2.089 pw_gpu_fg 546 14.1 2.012 2.046 2.012 2.046 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.044 2.044 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.732 1.999 build_overlap_matrix_low 22 6.9 1.893 1.896 1.987 1.990 dbcsr_special_finalize 5898 15.4 0.036 0.036 1.898 1.911 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=95.54, 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=68.77100000000002, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.167, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.959, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.508, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.104, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.031, 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 0.045 0.045 246.237 246.237 qs_mol_dyn_low 1 2.0 0.005 0.005 245.512 245.515 qs_forces 11 3.9 0.002 0.002 245.461 245.461 qs_energies 11 4.9 0.001 0.001 213.040 213.041 velocity_verlet 10 3.0 0.002 0.002 193.807 193.825 scf_env_do_scf 11 5.9 0.001 0.002 191.720 191.721 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 167.306 167.306 rebuild_ks_matrix 117 8.5 0.001 0.001 126.722 126.726 qs_ks_build_kohn_sham_matrix 117 9.5 0.022 0.022 126.721 126.725 qs_ks_update_qs_env 120 7.8 0.001 0.001 112.692 112.697 fft_wrap_pw1pw2 2000 12.9 0.047 0.047 70.883 70.945 qs_vxc_create 117 10.5 0.002 0.003 67.284 67.293 xc_vxc_pw_create 117 11.5 1.509 1.511 67.281 67.291 fft_wrap_pw1pw2_200 1298 14.3 0.008 0.008 67.188 67.247 qs_rho_update_rho_low 117 7.9 0.001 0.001 62.148 62.158 calculate_rho_elec 117 8.9 1.251 1.252 62.148 62.158 sum_up_and_integrate 117 10.5 0.005 0.005 45.043 45.082 integrate_v_rspace 117 11.5 0.217 0.220 44.850 44.888 grid_collocate_task_list 117 9.9 42.200 42.278 42.200 42.278 xc_pw_derive 702 13.5 0.009 0.009 39.377 39.441 xc_rho_set_and_dset_create 117 12.5 0.945 0.953 39.111 39.185 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.665 10.718 37.750 37.758 grid_integrate_task_list 117 12.5 33.379 33.421 33.379 33.421 pw_gpu_r3dc1d_3d_ps 947 14.5 9.733 9.776 33.074 33.143 xc_pw_divergence 117 12.5 0.005 0.005 26.269 26.340 init_scf_loop 14 6.8 0.000 0.000 24.348 24.348 mp_alltoall_z22v 2000 16.9 19.047 19.083 19.047 19.083 density_rs2pw 117 9.9 0.009 0.009 18.666 18.756 dbcsr_multiply_generic 2035 12.5 0.144 0.144 18.297 18.337 xc_functional_eval 117 13.5 0.002 0.002 17.795 17.862 pbe_lda_eval 117 14.5 17.794 17.861 17.794 17.861 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 17.376 17.570 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.812 14.812 qs_scf_new_mos 106 7.8 0.001 0.001 13.607 13.607 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.606 13.607 x_to_yz 1053 16.2 2.486 2.486 12.516 12.529 ot_scf_mini 106 9.8 0.003 0.003 12.183 12.185 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.749 11.749 potential_pw2rs 117 12.5 0.058 0.059 11.253 11.253 yz_to_x 947 15.5 1.822 1.828 10.839 10.882 multiply_cannon 2035 13.5 0.315 0.317 9.201 9.206 init_scf_run 11 5.9 0.000 0.000 9.079 9.079 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.078 9.078 build_core_ppl_forces 11 5.9 8.801 8.935 8.801 8.935 prepare_preconditioner 14 7.8 0.000 0.000 8.661 8.661 make_preconditioner 14 8.8 0.000 0.000 8.660 8.661 pw_gpu_sf 1053 16.2 8.555 8.569 8.555 8.569 multiply_cannon_loop 2035 14.5 0.245 0.246 8.170 8.179 pw_gpu_fg 947 15.5 7.666 7.695 7.666 7.695 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.550 7.639 make_m2s 4070 13.5 0.045 0.045 7.566 7.566 make_images 4070 14.5 1.016 1.018 7.382 7.385 ot_mini 106 10.8 0.001 0.001 7.371 7.374 wfi_extrapolate 11 7.9 0.002 0.002 7.079 7.079 pw_gpu_ffc 1053 16.2 5.997 6.030 5.997 6.030 build_overlap_matrix_low 22 6.9 5.476 5.503 5.556 5.583 build_kinetic_matrix_low 22 6.9 5.313 5.350 5.404 5.441 pw_gpu_cff 947 15.5 4.771 4.783 4.771 4.783 pw_poisson_solve 117 10.5 0.003 0.003 4.712 4.720 transfer_rs2pw 479 10.8 0.009 0.010 4.398 4.579 qs_ot_get_derivative 106 11.8 0.002 0.002 4.566 4.570 make_full_single_inverse 14 9.8 0.002 0.002 4.345 4.347 multiply_cannon_multrec 4070 15.5 1.786 1.810 4.300 4.316 pw_derive 1053 13.8 4.067 4.070 4.067 4.070 make_images_data 4070 15.5 0.053 0.053 3.974 3.980 hybrid_alltoall_any 4213 16.4 2.776 2.791 3.959 3.962 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.842 3.911 transfer_rs2pw_200 128 11.7 2.656 2.678 3.669 3.851 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.558 3.710 build_core_ppl 11 7.9 3.464 3.526 3.464 3.526 mp_waitall_1 57459 16.9 3.393 3.395 3.393 3.395 transfer_pw2rs 479 13.4 0.007 0.007 3.106 3.107 ot_diis_step 106 11.8 0.005 0.005 2.784 2.784 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.725 2.727 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.692 2.694 pw_copy 1755 13.0 2.682 2.690 2.682 2.690 dbcsr_sym_matrix_vector_mult 1269 12.5 0.036 0.036 2.684 2.686 gev_build_subspace 23 11.5 0.011 0.011 2.513 2.513 qs_create_task_list 11 7.9 0.000 0.000 2.480 2.502 generate_qs_task_list 11 8.9 1.388 1.399 2.480 2.502 transfer_pw2rs_200 128 14.1 1.596 1.601 2.485 2.487 dbcsr_complete_redistribute 323 11.8 0.908 0.932 2.200 2.388 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.384 2.384 apply_single 120 13.8 0.001 0.001 2.383 2.384 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.288 2.326 2.293 2.331 dbcsr_mm_accdrv_process 9388 16.2 0.569 0.613 2.248 2.254 calculate_dm_sparse 117 9.7 0.001 0.001 2.136 2.138 pw_poisson_set 118 11.5 0.004 0.004 2.116 2.124 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.023 2.025 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.957 1.960 pw_integral_ab_c1d_c1d_gs 117 11.5 1.824 1.824 1.844 1.848 multiply_cannon_sync_h2d 4070 15.5 1.818 1.823 1.818 1.823 qs_ot_get_p 120 10.5 0.001 0.001 1.743 1.748 pw_axpy 1170 12.0 1.605 1.608 1.605 1.608 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.477 1.522 dbcsr_special_finalize 6105 15.5 0.034 0.035 1.485 1.488 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.328 1.483 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.451 1.452 cp_fm_cholesky_invert 14 10.8 1.406 1.406 1.406 1.406 calculate_rho_core 11 7.9 0.169 0.169 1.309 1.402 mp_sendrecv_dv 479 12.8 1.236 1.394 1.236 1.394 dbcsr_merge_single_wm 4070 16.5 0.133 0.133 1.373 1.376 multiply_cannon_metrocomm1 4070 15.5 0.012 0.013 1.232 1.253 dbcsr_dot 1125 12.2 1.172 1.177 1.248 1.252 jit_kernel_multiply 12 15.1 1.164 1.216 1.164 1.216 calculate_first_density_matrix 1 7.0 0.000 0.000 1.168 1.168 transfer_dbcsr_to_fm 14 10.8 0.001 0.001 0.974 1.011 dbcsr_sort_data 4070 17.5 0.966 0.969 0.966 0.969 dbcsr_finalize 4628 13.9 0.061 0.061 0.928 0.961 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.952 0.953 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.757 0.907 dbcsr_merge_all 4098 15.1 0.183 0.185 0.819 0.851 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.830 0.832 qs_ot_p2m_diag 19 11.0 0.036 0.037 0.826 0.827 build_core_ppnl_forces 11 5.9 0.799 0.818 0.799 0.818 dbcsr_copy 7812 13.3 0.197 0.198 0.811 0.811 mp_alltoall_d11v 1899 13.8 0.779 0.796 0.779 0.796 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.780 0.781 calculate_ptrace_kp 234 9.5 0.001 0.001 0.779 0.781 grid_create_task_list 11 9.9 0.764 0.766 0.764 0.766 cp_fm_cholesky_decompose 28 10.5 0.698 0.735 0.698 0.735 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.702 0.702 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.691 0.693 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.668 0.669 cp_fm_uplo_to_full 47 13.4 0.511 0.668 0.511 0.668 cp_fm_diag_elpa_base 19 14.0 0.658 0.661 0.668 0.668 make_images_pack 4070 15.5 0.641 0.645 0.654 0.658 mp_sum_d 3821 11.6 0.458 0.657 0.458 0.657 qs_init_subsys 1 2.0 0.001 0.001 0.640 0.640 qs_env_setup 1 3.0 0.000 0.000 0.631 0.632 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.631 0.632 pw_env_rebuild 1 5.0 0.000 0.000 0.631 0.632 pw_grid_setup 4 6.0 0.000 0.000 0.605 0.606 pw_grid_setup_internal 4 7.0 0.007 0.007 0.594 0.595 transfer_rs2pw_70 117 11.9 0.393 0.394 0.566 0.567 make_basis_sm 14 9.3 0.001 0.001 0.560 0.561 dbcsr_copy_into_existing 22 7.9 0.559 0.559 0.559 0.560 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.550 0.551 pw_zero 585 13.0 0.533 0.535 0.533 0.535 acc_transpose_blocks 4070 15.5 0.023 0.023 0.523 0.523 dbcsr_mm_accdrv_process_sort 9388 17.2 0.515 0.517 0.515 0.517 transfer_pw2rs_70 117 14.5 0.313 0.313 0.480 0.480 pw_grid_sort 4 8.0 0.350 0.352 0.474 0.475 calculate_ecore_overlap 22 5.9 0.002 0.002 0.250 0.468 dbcsr_sort_indices 10929 16.5 0.433 0.434 0.433 0.434 parallel_gemm_fm_cosma 96 8.9 0.417 0.419 0.417 0.419 compute_matrix_w 11 5.9 0.000 0.000 0.408 0.409 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.408 0.409 reorthogonalize_vectors 10 9.0 0.000 0.000 0.397 0.398 mp_sum_l 6134 13.5 0.358 0.396 0.358 0.396 dbcsr_data_copy_aa2 2343 15.5 0.386 0.393 0.386 0.393 ot_scf_init 14 7.8 0.002 0.002 0.389 0.391 mp_alltoall_i22 633 13.6 0.204 0.355 0.204 0.355 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.229 0.229 0.348 0.348 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.329 0.332 dbcsr_desymmetrize_deep 143 11.8 0.088 0.089 0.330 0.330 dbcsr_add_d 1795 13.1 0.003 0.003 0.325 0.326 dbcsr_add_anytype 1795 14.1 0.173 0.175 0.321 0.323 distribute_tasks 11 9.9 0.313 0.316 0.313 0.316 setup_rec_index_2d 4070 14.5 0.303 0.305 0.303 0.305 pw_scale 468 12.0 0.295 0.298 0.295 0.298 integrate_v_core_rspace 11 7.9 0.071 0.071 0.295 0.298 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.267 0.269 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.265 0.269 dbcsr_mm_multrec_finalize 2035 17.5 0.021 0.022 0.262 0.264 dbcsr_make_untransposed_blocks 2481 13.4 0.241 0.243 0.252 0.255 pw_multiply_with 117 11.5 0.252 0.254 0.252 0.254 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=246.237, 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=123.15199999999999, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.2, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.379, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.047, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=17.794, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.665, 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 0.190 0.194 1046.651 1046.652 qs_mol_dyn_low 1 2.0 0.004 0.004 1044.409 1044.412 qs_forces 11 3.9 0.002 0.002 1044.361 1044.361 qs_energies 11 4.9 0.001 0.001 939.760 939.761 scf_env_do_scf 11 5.9 0.001 0.002 900.628 900.629 velocity_verlet 10 3.0 0.001 0.002 834.193 834.210 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 808.372 808.372 rebuild_ks_matrix 117 8.5 0.001 0.001 760.725 760.733 qs_ks_build_kohn_sham_matrix 117 9.5 0.023 0.024 760.725 760.732 qs_ks_update_qs_env 119 7.8 0.001 0.001 670.829 670.838 qs_vxc_create 117 10.5 0.003 0.003 518.428 518.458 xc_vxc_pw_create 117 11.5 4.727 4.732 518.425 518.455 fft_wrap_pw1pw2 3053 12.6 0.072 0.072 437.854 438.668 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 419.858 420.674 xc_rho_set_and_dset_create 117 12.5 6.130 6.146 389.011 390.082 xc_functional_eval 234 13.5 0.004 0.004 285.099 286.167 libxc_spin_unpolarized_eval 234 14.5 285.089 286.157 285.096 286.163 qs_rho_update_rho_low 117 7.9 0.001 0.001 229.022 229.025 calculate_rho_elec 234 8.9 6.903 6.910 229.020 229.023 pw_gpu_c1dr3d_3d_ps 1521 15.1 122.660 122.743 219.727 219.811 pw_gpu_r3dc1d_3d_ps 1532 14.1 124.150 124.228 218.036 218.766 xc_pw_derive 702 13.5 0.011 0.011 187.696 188.644 sum_up_and_integrate 117 10.5 0.008 0.008 188.079 188.462 integrate_v_rspace 234 11.5 0.429 0.431 187.221 187.605 density_rs2pw 234 9.9 0.021 0.021 167.679 167.977 xc_pw_divergence 117 12.5 0.007 0.007 123.318 124.281 potential_pw2rs 234 12.5 0.287 0.291 98.562 98.765 init_scf_loop 13 6.8 0.001 0.001 92.190 92.190 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 90.671 90.671 grid_integrate_task_list 234 12.5 88.229 88.818 88.229 88.818 mp_alltoall_z22v 3053 16.6 74.529 75.469 74.529 75.469 grid_collocate_task_list 234 9.9 54.271 54.561 54.271 54.561 yz_to_x 1532 15.1 7.615 7.629 46.046 46.795 x_to_yz 1521 16.1 9.049 9.058 45.148 45.316 transfer_rs2pw 947 10.9 0.020 0.021 36.659 36.982 transfer_rs2pw_400 245 11.8 26.147 26.227 31.991 32.306 pw_gpu_sf 1521 16.1 31.812 31.938 31.812 31.938 pw_gpu_fg 1532 15.1 30.442 30.511 30.442 30.511 transfer_pw2rs 947 13.5 0.016 0.016 30.045 30.045 transfer_pw2rs_400 245 14.3 21.204 21.352 26.740 26.746 init_scf_run 11 5.9 0.000 0.000 24.923 24.923 scf_env_initial_rho_setup 11 6.9 0.000 0.001 24.923 24.923 wfi_extrapolate 11 7.9 0.002 0.002 21.320 21.320 pw_gpu_ffc 1521 16.1 20.080 20.122 20.080 20.122 dbcsr_multiply_generic 2100 12.6 0.147 0.149 18.709 19.085 pw_poisson_solve 117 10.5 0.003 0.004 17.617 17.626 pw_gpu_cff 1532 15.1 17.243 17.271 17.243 17.271 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.176 14.208 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 13.772 13.920 qs_scf_new_mos 106 7.8 0.001 0.001 13.715 13.718 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.714 13.717 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.696 13.696 ot_scf_mini 106 9.8 0.003 0.003 12.298 12.306 pw_derive 1053 13.8 12.052 12.078 12.052 12.078 multiply_cannon 2100 13.6 0.313 0.319 9.226 9.242 mp_waitall_1 59747 17.0 9.018 9.095 9.018 9.095 pw_copy 2223 13.1 9.076 9.084 9.076 9.084 pw_integral_ab_c1d_c1d_gs 117 11.5 8.222 8.257 8.580 8.586 prepare_preconditioner 13 7.8 0.000 0.000 8.369 8.374 make_preconditioner 13 8.8 0.000 0.000 8.369 8.374 multiply_cannon_loop 2100 14.6 0.248 0.251 8.191 8.215 make_m2s 4200 13.6 0.044 0.044 7.493 7.498 mp_sendrecv_dv 947 12.9 7.093 7.474 7.093 7.474 ot_mini 106 10.8 0.001 0.001 7.435 7.440 make_images 4200 14.6 1.004 1.010 7.310 7.315 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.120 7.163 pw_poisson_set 118 11.5 0.006 0.006 6.728 6.737 build_core_ppl_forces 11 5.9 6.391 6.549 6.391 6.549 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.170 6.200 pw_axpy 1638 11.7 5.856 5.861 5.856 5.861 calculate_rho_core 11 7.9 0.452 0.453 5.092 5.122 build_overlap_matrix_low 22 6.9 4.723 4.757 4.797 4.833 qs_ot_get_derivative 106 11.8 0.002 0.002 4.641 4.646 build_kinetic_matrix_low 22 6.9 4.512 4.517 4.601 4.610 multiply_cannon_multrec 4200 15.6 1.809 1.813 4.315 4.316 make_full_single_inverse 13 9.8 0.002 0.002 4.054 4.055 transfer_rs2pw_140 234 11.9 2.932 2.956 3.932 3.954 hybrid_alltoall_any 4338 16.5 2.743 2.745 3.950 3.953 make_images_data 4200 15.6 0.054 0.054 3.930 3.935 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.542 3.684 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.860 2.896 ot_diis_step 106 11.8 0.005 0.005 2.773 2.773 transfer_pw2rs_140 234 14.5 1.696 1.707 2.670 2.676 build_core_ppl 11 7.9 2.619 2.648 2.619 2.648 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.568 2.568 dbcsr_sym_matrix_vector_mult 1206 12.5 0.034 0.034 2.528 2.529 dbcsr_complete_redistribute 312 11.8 0.989 0.992 2.293 2.446 gev_build_subspace 22 11.5 0.010 0.011 2.375 2.375 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.345 2.348 apply_single 119 13.8 0.001 0.001 2.345 2.347 dbcsr_mm_accdrv_process 9484 16.3 1.082 1.386 2.242 2.248 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.171 2.194 2.176 2.200 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.143 2.148 pw_zero 702 12.6 2.133 2.144 2.133 2.144 calculate_dm_sparse 117 9.7 0.001 0.001 2.125 2.132 qs_init_subsys 1 2.0 0.001 0.001 1.970 1.970 qs_env_setup 1 3.0 0.000 0.000 1.962 1.962 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 1.961 1.962 pw_env_rebuild 1 5.0 0.000 0.000 1.961 1.962 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.924 1.927 pw_grid_setup 4 6.0 0.000 0.000 1.896 1.897 qs_create_task_list 11 7.9 0.000 0.000 1.793 1.868 generate_qs_task_list 11 8.9 0.927 0.935 1.793 1.868 pw_grid_setup_internal 4 7.0 0.018 0.018 1.864 1.865 multiply_cannon_sync_h2d 4200 15.6 1.791 1.815 1.791 1.815 qs_ot_get_p 119 10.6 0.001 0.001 1.792 1.800 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.691 1.708 pw_grid_sort 4 8.0 1.141 1.146 1.540 1.545 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.334 1.478 dbcsr_special_finalize 6300 15.6 0.034 0.035 1.474 1.476 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.437 1.438 mp_sum_d 3885 11.5 1.288 1.411 1.288 1.411 integrate_v_core_rspace 11 7.9 0.154 0.156 1.365 1.368 dbcsr_merge_single_wm 4200 16.6 0.130 0.132 1.362 1.363 multiply_cannon_metrocomm1 4200 15.6 0.013 0.013 1.252 1.305 cp_fm_cholesky_invert 13 10.8 1.283 1.283 1.283 1.283 dbcsr_dot 1134 12.2 1.169 1.169 1.240 1.241 mp_sum_l 6329 13.5 0.823 1.213 0.823 1.213 transfer_dbcsr_to_fm 13 10.8 0.001 0.002 1.204 1.213 calculate_first_density_matrix 1 7.0 0.000 0.000 1.155 1.155 pw_scale 585 11.9 1.088 1.095 1.088 1.095 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1046.651, 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=351.994, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=285.089, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=124.15, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=122.66, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.229, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=74.529, 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 0.022 109.708 109.708 qs_energies 1 2.0 0.000 0.000 109.385 109.387 mp2_main 1 3.0 0.000 0.000 102.532 102.534 mp2_gpw_main 1 4.0 0.000 0.000 100.814 100.816 rpa_ri_compute_en 1 5.0 0.000 0.000 92.603 92.605 rpa_num_int 1 6.0 0.001 0.001 92.595 92.596 dbt_total 2336 9.6 0.022 0.022 73.497 73.497 compute_mat_P_omega 1 7.0 0.002 0.002 71.021 71.022 compute_mat_P_omega_contract 10 8.0 5.564 5.659 70.698 70.701 dbt_contract 787 11.0 0.050 0.050 47.620 47.635 dbt_tas_total 1149 12.2 0.149 0.150 37.176 37.176 dbt_tas_multiply 807 12.1 0.003 0.003 36.460 36.461 dbt_tas_dbm 807 14.1 0.006 0.006 28.258 28.258 dbm_multiply 807 16.1 26.850 27.088 26.850 27.088 dbt_copy 1107 10.7 0.069 0.070 26.103 26.184 compute_mat_P_omega_calc_M_occ 250 9.0 5.541 5.625 24.828 24.828 dbt_tas_mm_1N 524 15.1 0.003 0.003 18.320 18.658 dbt_reshape 594 11.8 7.123 7.322 17.161 17.279 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.432 15.432 compute_QP_energies 1 7.0 0.000 0.000 15.206 15.206 compute_self_energy_cubic_gw 1 8.0 0.128 0.133 15.205 15.205 dbt_tas_reserve_blocks_index 3266 14.3 0.678 0.678 11.156 11.233 dbm_reserve_blocks 3634 15.3 10.782 10.863 10.782 10.863 dbt_reserve_blocks_index 2347 13.0 0.321 0.324 9.280 9.349 dbt_crop 1042 12.0 6.786 6.848 9.045 9.131 dbt_reserve_blocks_index_array 2289 12.1 0.012 0.012 9.077 9.121 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.893 8.893 mp_waitall_2 2656 15.9 8.210 8.246 8.210 8.246 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 8.201 8.201 dbt_tas_mm_2 251 15.0 0.003 0.003 7.584 7.584 dbt_communicate_buffer 594 12.8 0.013 0.013 7.389 7.422 contract_cubic_gw 21 9.0 0.000 0.000 6.740 6.740 scf_env_do_scf 1 3.0 0.000 0.000 6.298 6.298 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.298 6.298 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.642 5.644 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.498 5.506 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.561 4.605 dbt_tas_copy 511 11.5 2.554 2.579 4.562 4.580 multiply_cannon 30 9.1 0.005 0.005 4.365 4.407 multiply_cannon_loop 30 10.1 0.004 0.005 4.311 4.353 get_2c_integrals 1 6.0 0.000 0.000 3.765 3.765 multiply_cannon_multrec 60 11.1 0.242 0.242 3.722 3.753 trace_sigma_gw 21 9.0 0.489 0.533 3.420 3.421 mp_sync 8688 11.6 2.889 3.263 2.889 3.263 qs_scf_new_mos 17 5.0 0.000 0.000 3.209 3.246 dbcsr_mm_accdrv_process 328 12.3 0.022 0.022 3.195 3.232 jit_kernel_multiply 17 11.6 3.166 3.204 3.166 3.204 compute_2c_integrals 1 7.0 0.000 0.000 2.974 2.974 dbt_split_copyback 70 10.6 1.222 1.303 2.869 2.949 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.549 2.549 fft_wrap_pw1pw2 301 10.2 0.006 0.006 2.546 2.547 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.516 2.516 rebuild_ks_matrix 17 6.0 0.000 0.000 2.509 2.509 convert_to_new_pgrid 2421 14.1 0.037 0.037 2.426 2.438 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.228 0.230 2.302 2.422 dbm_copy 1614 15.1 2.389 2.401 2.389 2.401 fill_fm_L_from_L_loc_non_block 1 8.0 0.000 0.000 2.330 2.379 fill_fm_L_from_L_loc_non_block 1 9.0 2.227 2.274 2.227 2.274 build_3c_integrals 5 6.0 1.479 1.530 2.125 2.244 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=109.708, yerr=0.0 Plot: name="GW_PBE_4benzene_timings_6cpu_1gpu", title="Timings of GW_PBE_4benzene with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="rest", label="rest", y=49.956999999999994, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=26.85, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.782, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=8.21, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=7.123, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.786, 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 0.028 0.028 206.454 206.455 qs_forces 1 2.0 0.000 0.000 205.956 205.956 rebuild_ks_matrix 7 6.6 0.000 0.000 201.834 201.835 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 201.834 201.835 hfx_ks_matrix 7 8.6 0.000 0.000 197.792 197.811 dbt_total 849 11.0 0.009 0.010 147.118 147.118 hfx_ri_update_ks 7 9.6 0.000 0.000 113.866 113.866 hfx_ri_update_ks_Pmat 7 10.6 22.556 22.680 113.861 113.861 qs_energies 1 3.0 0.000 0.000 109.029 109.030 scf_env_do_scf 1 4.0 0.000 0.000 107.007 107.007 qs_ks_update_qs_env 8 6.0 0.000 0.000 104.954 104.955 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 96.888 96.889 hfx_ri_update_forces 1 7.0 1.130 1.160 83.924 83.943 dbt_contract 207 12.4 0.054 0.054 83.839 83.840 dbt_tas_total 369 13.4 0.081 0.083 68.023 68.023 dbt_tas_multiply 216 13.5 0.001 0.001 65.203 65.204 dbt_copy 423 11.8 0.045 0.047 58.298 59.053 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 56.168 56.168 dbt_tas_dbm 216 15.5 0.002 0.002 51.203 51.203 init_scf_loop 2 5.0 0.000 0.000 50.838 50.838 dbm_multiply 216 17.5 48.183 48.257 48.183 48.257 hfx_ri_forces_Pmat_3c 1 8.0 3.655 3.673 46.164 46.170 dbt_reshape 175 13.2 19.837 19.880 44.978 45.347 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 32.843 32.843 precalc_derivatives 1 8.0 2.003 2.013 31.049 31.049 mp_waitall_2 1022 16.5 23.191 23.404 23.191 23.404 dbt_tas_mm_2 91 16.5 0.001 0.001 21.985 21.985 dbt_communicate_buffer 175 14.2 0.005 0.005 19.325 19.544 dbt_tas_reserve_blocks_index 1323 15.4 1.718 1.725 18.313 18.726 dbt_crop 372 13.7 13.947 14.223 18.040 18.507 dbm_reserve_blocks 1491 16.3 17.229 17.641 17.229 17.641 build_3c_derivatives 3 9.0 2.918 3.123 17.210 17.217 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 16.996 16.996 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 16.779 16.779 dbt_tas_mm_3T 77 17.1 0.000 0.001 15.816 16.016 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 15.762 15.762 dbt_reserve_blocks_index 889 14.5 0.615 0.621 15.013 15.107 dbt_reserve_blocks_index_array 859 13.5 0.007 0.008 14.727 14.814 dbt_tas_mm_3N 37 15.4 0.000 0.000 10.816 10.820 dbt_tas_copy 248 12.5 4.375 4.456 8.056 8.465 mp_sync 2901 12.8 6.905 7.637 6.905 7.637 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.544 5.544 dbt_tas_replicate 168 15.1 2.305 2.310 5.134 5.140 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.790 4.791 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.718 1.733 4.537 4.552 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=206.454, 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=75.458, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=48.183, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=23.191, 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=22.556, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=19.837, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=17.229, 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 0.016 105.298 105.298 qs_energies 1 2.0 0.000 0.000 105.105 105.105 mp2_main 1 3.0 0.000 0.000 97.898 97.898 mp2_gpw_main 1 4.0 0.001 0.001 97.474 97.474 mp2_ri_gpw_compute_in 1 5.0 0.578 0.582 52.675 52.687 mp2_ri_gpw_compute_en 1 5.0 0.105 0.107 44.736 44.748 mp2_ri_gpw_compute_in_loop 1 6.0 0.014 0.014 44.267 44.275 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.958 12.991 41.949 41.953 dbcsr_multiply_generic 2666 8.0 0.167 0.167 23.183 23.196 ao_to_mo_and_store_B_mult_1 1328 7.0 0.015 0.015 22.283 22.295 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.756 0.760 16.527 16.629 mp2_eri_3c_integrate_gpw 1328 7.0 0.019 0.019 16.223 16.281 local_gemm 1040 8.0 15.771 15.877 15.771 15.877 make_m2s 5332 9.0 0.057 0.057 13.100 13.272 make_images 5332 10.0 2.279 2.294 12.912 13.084 multiply_cannon 2666 9.0 0.422 0.432 9.392 9.581 hybrid_alltoall_any 6683 11.6 8.709 8.856 8.988 9.138 make_images_data 5332 11.0 0.072 0.073 8.907 9.056 multiply_cannon_loop 2666 10.0 0.203 0.206 8.148 8.396 integrate_v_rspace 1338 8.0 1.049 1.053 7.919 7.999 fft_wrap_pw1pw2 26668 10.4 0.152 0.155 7.699 7.875 get_2c_integrals 1 6.0 0.004 0.005 7.822 7.829 collocate_function 1328 8.0 5.181 5.189 7.208 7.364 compute_2c_integrals 1 7.0 0.007 0.008 7.234 7.234 compute_2c_integrals_loop_lm 1 8.0 0.014 0.023 6.950 7.060 mp2_eri_2c_integrate_gpw 1 9.0 2.108 2.156 6.935 7.038 scf_env_do_scf 1 3.0 0.000 0.000 6.342 6.343 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.342 6.343 mp2_ri_gpw_compute_en_comm 221 7.0 1.058 1.059 5.994 6.100 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.639 3.696 5.524 5.595 grid_integrate_task_list 1338 9.0 5.511 5.575 5.511 5.575 mp2_ri_gpw_compute_en_ener 1040 7.0 5.318 5.349 5.318 5.349 qs_scf_new_mos 10 5.0 0.000 0.000 4.641 4.648 fft_wrap_pw1pw2_20 10647 11.4 0.023 0.023 4.453 4.621 multiply_cannon_multrec 2676 11.0 1.947 2.010 4.042 4.104 mp_sendrecv_dm3 442 8.0 3.904 4.007 3.904 4.007 pw_gpu_r3dc1d_3d 13282 12.2 3.780 3.933 3.780 3.933 eigensolver 11 5.8 0.002 0.002 3.353 3.356 potential_pw2rs 2666 10.0 0.107 0.107 2.725 2.773 pw_gpu_c1dr3d_3d 13280 12.7 2.679 2.705 2.679 2.705 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.668 2.669 cp_fm_diag_elpa_base 11 7.8 2.579 2.598 2.667 2.667 replicate_iaK_2intgroup 1 6.0 2.207 2.227 2.353 2.374 copy_dbcsr_to_fm 1351 8.0 0.036 0.036 2.312 2.330 collocate_single_gaussian 1328 10.0 0.100 0.102 2.304 2.320 fft_wrap_pw1pw2_10 15957 11.5 0.021 0.021 2.294 2.306 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.190 2.260 fill_local_i_aL 884 7.5 2.184 2.190 2.184 2.190 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=105.298, 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=57.031, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=15.771, 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=12.958, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.709, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.511, 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=5.318, 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 0.079 0.081 209.627 209.627 qs_energies 1 2.0 0.000 0.000 208.508 208.508 scf_env_do_scf 1 3.0 0.000 0.000 194.992 194.992 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 194.992 194.992 qs_ks_update_qs_env 15 5.0 0.000 0.000 105.764 105.766 rebuild_ks_matrix 15 6.0 0.000 0.000 105.556 105.557 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 105.556 105.557 qs_vxc_create 15 8.0 0.055 0.109 62.285 62.305 qs_scf_new_mos 15 5.0 0.000 0.000 57.468 57.475 fft_wrap_pw1pw2 1086 10.0 0.028 0.029 54.483 54.496 calculate_dispersion_nonloc 15 9.0 11.134 11.206 53.497 53.528 eigensolver 15 6.0 0.002 0.002 47.248 47.329 sum_up_and_integrate 15 8.0 0.001 0.001 41.721 41.743 integrate_v_rspace 15 9.0 0.047 0.047 41.696 41.718 grid_integrate_task_list 15 10.0 34.467 34.469 34.467 34.469 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.189 29.190 calculate_rho_elec 16 6.0 0.184 0.184 29.189 29.190 cp_fm_diag_elpa 15 7.0 0.000 0.000 29.047 29.050 cp_fm_diag_elpa_base 15 8.0 27.174 27.790 29.041 29.043 fft_wrap_pw1pw2_150 765 11.0 0.004 0.005 28.653 28.721 pw_gpu_c1dr3d_3d_ps 585 12.1 5.733 5.800 28.426 28.524 pw_gpu_r3dc1d_3d_ps 501 11.9 5.315 5.365 26.023 26.134 grid_collocate_task_list 16 7.0 17.519 17.532 17.519 17.532 cp_fm_cholesky_restore 45 7.0 16.252 17.011 16.252 17.011 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 13.566 13.594 density_rs2pw 16 7.0 0.002 0.002 11.480 11.497 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.149 10.149 vdW_energy 15 10.0 9.702 9.708 9.702 9.708 mp_alltoall_z22v 1086 14.0 9.512 9.616 9.512 9.616 pw_gpu_ffc 585 13.1 9.283 9.358 9.283 9.358 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.853 8.883 xc_vxc_pw_create 15 9.0 0.186 0.188 8.733 8.736 pw_gpu_cff 501 12.9 8.694 8.695 8.694 8.695 potential_pw2rs 15 10.0 0.007 0.007 7.181 7.205 pw_gpu_sf 585 13.1 7.088 7.109 7.088 7.109 copy_dbcsr_to_fm 16 5.9 0.001 0.001 6.946 6.951 pw_gpu_fg 501 12.9 6.812 6.835 6.812 6.835 x_to_yz 585 13.1 1.048 1.051 6.288 6.353 dbcsr_complete_redistribute 46 8.3 1.778 1.837 6.014 6.103 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.485 5.489 yz_to_x 501 12.9 0.875 0.876 5.147 5.183 xc_pw_derive 90 11.0 0.001 0.001 5.154 5.159 cp_fm_uplo_to_full 30 8.0 3.814 5.104 3.814 5.104 build_core_ppnl 1 5.0 4.976 5.054 4.976 5.054 xc_rho_set_and_dset_create 15 10.0 0.135 0.136 5.027 5.038 gspace_mixing 14 5.0 0.132 0.133 4.198 4.198 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=209.627, 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=103.08100000000002, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.467, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=27.174, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.519, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=16.252, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=11.134, 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 1.985 1.992 165.757 165.758 qs_energies 1 2.0 0.000 0.000 163.678 163.679 ls_scf 1 3.0 0.000 0.000 156.292 156.295 ls_scf_main 1 4.0 0.000 0.001 144.552 144.553 density_matrix_trs4 5 5.0 0.004 0.004 115.665 115.669 dbcsr_multiply_generic 95 6.2 0.166 0.166 99.881 99.914 multiply_cannon 95 7.2 1.629 2.145 70.432 70.651 multiply_cannon_loop 95 8.2 0.177 0.180 58.770 58.935 multiply_cannon_multrec 190 9.2 44.562 44.674 49.933 50.083 ls_scf_dm_to_ks 5 5.0 0.000 0.000 27.002 27.002 make_m2s 190 7.2 0.015 0.015 24.781 24.813 make_images 190 8.2 5.561 5.951 24.210 24.243 matrix_ls_to_qs 5 6.0 0.000 0.000 17.865 17.869 dbcsr_complete_redistribute 11 7.5 10.763 10.788 15.214 15.221 matrix_decluster 5 7.0 0.000 0.000 13.868 13.877 arnoldi_extremal 6 6.2 0.000 0.000 12.007 12.011 arnoldi_normal_ev 6 7.2 0.005 0.005 12.007 12.011 build_subspace 12 8.2 0.033 0.034 11.767 11.767 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.089 11.093 rebuild_ks_matrix 6 7.2 0.000 0.000 10.780 10.780 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.780 10.780 dbcsr_matrix_vector_mult 310 9.0 0.078 0.078 10.532 10.746 make_images_data 190 9.2 0.006 0.006 10.184 10.556 build_dftb_coulomb 6 9.2 0.839 0.841 10.477 10.477 dbcsr_matrix_vector_mult_local 310 10.0 9.999 10.214 10.003 10.218 hybrid_alltoall_any 201 10.0 6.688 6.693 9.789 10.158 ls_scf_init_scf 1 4.0 0.000 0.000 10.024 10.025 tb_ewald_overlap 6 10.2 9.310 9.398 9.310 9.398 calculate_norms 380 9.2 8.074 8.097 8.074 8.097 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.036 8.039 dbcsr_finalize 277 7.6 0.094 0.097 7.695 7.791 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.323 7.323 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 7.314 7.317 dbcsr_merge_all 247 8.6 1.481 1.616 7.079 7.184 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.627 6.760 build_neighbor_lists_sab_tbe 1 5.0 6.439 6.572 6.439 6.572 setup_rec_index_2d 190 8.2 5.270 5.284 5.270 5.284 dbcsr_data_new 3509 9.3 4.611 5.048 4.611 5.048 dbcsr_copy 443 8.0 0.971 0.977 4.980 4.998 dbcsr_special_finalize 285 9.2 0.005 0.005 4.849 4.850 dbcsr_sort_indices 643 10.1 4.612 4.626 4.612 4.626 dbcsr_add_d 130 6.0 0.001 0.001 4.476 4.615 dbcsr_add_anytype 130 7.0 1.923 1.927 4.476 4.614 dbcsr_mm_accdrv_process 8119 10.0 0.432 0.495 4.261 4.293 dbcsr_dot 66 6.3 3.940 3.941 4.161 4.277 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.732 4.219 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.732 4.219 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.701 4.187 dbcsr_mm_accdrv_init 95 11.2 0.313 0.358 3.701 4.187 mp_waitall_1 2666 10.6 3.625 4.022 3.625 4.022 dbcsr_copy_into_existing 5 8.0 3.997 4.009 3.997 4.009 dbcsr_mm_accdrv_process_sort 8119 11.0 3.774 3.798 3.774 3.798 tree_to_linear_d 11 10.5 3.606 3.609 3.606 3.609 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=165.757, 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=83.049, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=44.562, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=10.763, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=9.999, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.31, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=8.074, 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 49.130 49.130 lib_test 1 2.0 0.000 0.000 49.120 49.122 dbcsr_run_tests 3 3.0 0.000 0.001 49.119 49.121 test_multiplies_multiproc 3 4.0 0.001 0.001 37.987 37.990 dbcsr_multiply_generic 9 5.0 0.002 0.002 29.304 29.318 multiply_cannon 9 6.0 0.368 0.552 19.222 19.670 multiply_cannon_loop 9 7.0 0.003 0.003 17.807 18.130 multiply_cannon_multrec 18 8.0 9.380 9.683 16.571 16.892 dbcsr_make_random_matrix 9 4.0 7.681 7.691 10.990 10.996 dbcsr_finalize 27 5.7 0.001 0.001 7.520 7.526 dbcsr_merge_all 18 6.5 3.727 3.734 7.404 7.409 dbcsr_mm_accdrv_process 8199 9.0 1.092 1.189 6.957 6.969 dbcsr_redistribute 9 5.0 3.653 3.687 6.100 6.111 make_m2s 18 6.0 0.001 0.001 5.147 5.151 make_images 18 7.0 0.367 0.377 5.111 5.114 dbcsr_mm_accdrv_process_sort 8199 10.0 4.729 4.741 4.729 4.741 make_images_data 18 8.0 0.001 0.001 3.023 3.029 hybrid_alltoall_any 18 9.0 2.488 2.492 2.982 2.987 mp_alltoall_d11v 27 6.0 2.165 2.167 2.165 2.167 tree_to_linear_d 9 7.0 1.890 1.890 1.890 1.890 dbcsr_data_copy_aa2 18 7.5 1.643 1.648 1.643 1.648 dbcsr_data_release 507 7.7 1.442 1.448 1.442 1.448 jit_kernel_multiply 6 10.0 1.137 1.233 1.137 1.233 dbcsr_data_new 354 7.4 0.949 1.034 0.949 1.034 dbcsr_checksum 6 5.0 1.001 1.001 1.010 1.010 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=49.13, 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=19.96, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.38, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.681, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.729, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.727, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.653, yerr=0.0 Running MQAE_single_node.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/MQAE_single_node_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.047 0.049 212.301 212.301 qs_mol_dyn_low 1 2.0 0.004 0.004 210.684 210.721 qs_forces 6 3.8 0.001 0.001 131.790 131.790 qs_energies 6 4.8 0.001 0.001 124.314 124.315 scf_env_do_scf 6 5.8 0.000 0.001 117.295 117.295 scf_env_do_scf_inner_loop 113 6.2 0.006 0.008 110.047 110.047 velocity_verlet 5 3.0 0.003 0.003 102.125 102.176 rebuild_ks_matrix 119 8.1 0.001 0.001 90.785 90.786 qs_ks_build_kohn_sham_matrix 119 9.1 0.022 0.022 90.785 90.786 qs_ks_update_qs_env 119 7.3 0.001 0.001 85.659 85.661 fft_wrap_pw1pw2 2059 12.4 0.044 0.045 72.010 72.045 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 69.066 69.073 qs_vxc_create 119 10.1 0.002 0.002 57.580 57.583 xc_vxc_pw_create 119 11.1 1.553 1.562 57.578 57.581 qmmm_el_coupling 6 3.8 0.000 0.000 40.652 40.656 qmmm_elec_with_gaussian 6 4.8 0.038 0.039 40.646 40.650 xc_pw_derive 714 13.1 0.010 0.010 40.328 40.339 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 38.814 39.104 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.536 10.548 38.729 38.755 qmmm_forces 6 3.8 0.001 0.001 34.998 34.998 qmmm_forces_with_gaussian 6 4.8 0.049 0.050 34.344 34.418 qmmm_elec_gaussian_low_G 6 6.8 33.970 34.296 33.970 34.296 pw_gpu_r3dc1d_3d_ps 964 14.0 9.608 9.625 33.225 33.233 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 32.875 32.955 xc_rho_set_and_dset_create 119 12.1 2.513 2.524 28.784 28.844 qmmm_forces_gaussian_low_G 6 6.8 27.622 27.630 27.622 27.630 xc_pw_divergence 119 12.1 0.006 0.006 26.835 26.880 qs_rho_update_rho_low 119 7.3 0.001 0.001 23.972 24.190 calculate_rho_elec 119 8.3 1.127 1.128 23.971 24.190 mp_alltoall_z22v 2059 16.4 18.310 18.571 18.310 18.571 density_rs2pw 119 9.3 0.008 0.009 17.637 17.868 sum_up_and_integrate 119 10.1 0.004 0.005 16.536 16.559 integrate_v_rspace 119 11.1 0.021 0.022 16.347 16.372 x_to_yz 1095 15.8 2.340 2.345 12.324 12.448 dbcsr_multiply_generic 2598 12.3 0.103 0.105 11.319 11.478 potential_pw2rs 119 12.1 0.034 0.034 10.591 10.592 yz_to_x 964 15.0 1.788 1.798 10.114 10.236 multiply_cannon 2598 13.3 0.233 0.235 9.615 9.876 qs_ks_ddapc 119 10.1 0.002 0.002 9.454 9.455 multiply_cannon_loop 2598 14.3 0.264 0.268 9.106 9.361 pw_gpu_sf 1095 15.8 9.282 9.334 9.282 9.334 pw_gpu_fg 964 15.0 8.160 8.259 8.160 8.259 qs_scf_new_mos 113 7.2 0.001 0.001 7.263 7.264 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.262 7.263 init_scf_loop 6 6.8 0.000 0.000 7.245 7.245 ot_scf_mini 113 9.2 0.002 0.002 6.970 6.971 multiply_cannon_multrec 5196 15.3 3.199 3.234 6.696 6.752 pw_gpu_ffc 1095 15.8 6.570 6.605 6.570 6.605 grid_integrate_task_list 119 12.1 5.734 5.758 5.734 5.758 xc_functional_eval 238 13.1 0.003 0.003 5.346 5.382 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.253 5.340 qmmm_forces_with_gaussian_LG 6 7.8 5.253 5.340 5.253 5.340 pw_gpu_cff 964 15.0 5.274 5.276 5.274 5.276 grid_collocate_task_list 119 9.3 5.169 5.186 5.169 5.186 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.158 5.158 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 4.844 4.880 qmmm_elec_with_gaussian_LG 6 7.8 4.844 4.880 4.844 4.880 ot_mini 113 10.2 0.001 0.001 4.809 4.811 pw_poisson_solve 125 9.9 0.003 0.003 4.794 4.800 init_scf_run 6 5.8 0.000 0.000 4.620 4.620 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.620 4.620 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=212.301, yerr=0.0 Plot: name="MQAE_single_node_timings_6cpu_1gpu", title="Timings of MQAE_single_node with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="rest", label="rest", y=112.255, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=33.97, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=27.622, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.31, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.536, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.608, yerr=0.0 Summary: Performance test took 42 minutes. Status: OK ---> Removed intermediate container 59487e2d4f4c ---> 1e00a136cb09 Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in fd113486c01e ---> Removed intermediate container fd113486c01e ---> a5acd74709bc Step 47/47 : ENTRYPOINT [] ---> Running in f4a0b9e25a64 ---> Removed intermediate container f4a0b9e25a64 ---> 09f6795721e3 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 09f6795721e3 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: 2026-08-27 07:29:05+00:00