StartDate: 2026-04-16 07:13:16+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 03cdb6fe7dcc8e902ada14e0cc84a538f597f088 CommitTime: 2026-04-15 13:55:04 +0200 CommitAuthor: Matthias Krack CommitSubject: Increase spack's download timeout (10s -> 30s) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=03cdb6fe7dcc8e902ada14e0cc84a538f597f088 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 413MB Step 1/46 : FROM nvidia/cuda:12.9.1-devel-ubuntu24.04 12.9.1-devel-ubuntu24.04: Pulling from nvidia/cuda 32f112e3802c: Pulling fs layer 644e9b203583: Pulling fs layer 02559cd4bc8d: Pulling fs layer 2cd52cbb1ebe: Pulling fs layer 6e8af4fd0a07: Pulling fs layer 15a17189b2df: Pulling fs layer 02cb0e091e33: Pulling fs layer 9c3d619183d2: Pulling fs layer 7f7602a82106: Pulling fs layer 5a2aba542b08: Pulling fs layer 6cb9b761b877: Pulling fs layer 2cd52cbb1ebe: Waiting 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Download complete 7f7602a82106: Verifying Checksum 7f7602a82106: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 6cb9b761b877: Verifying Checksum 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: Verifying Checksum 15a17189b2df: Download complete 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/46 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/46 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/46 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/46 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/46 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/46 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> 1ff2ec46e723 Step 8/46 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> bf4865207130 Step 9/46 : RUN mkdir scripts ---> Using cache ---> 95733bd3ea48 Step 10/46 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/parse_if.py ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./tools/toolchain/scripts/generate_cmake_options.sh ./scripts/ ---> Using cache ---> bd7e0d498299 Step 11/46 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 8a348348133a Step 12/46 : RUN ./install_cp2k_toolchain.sh --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --gpu-ver=V100 --dry-run --list-cmake-options=no ---> Using cache ---> 23f2f23f59be Step 13/46 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 500b70b2bc21 Step 14/46 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> a3d822b0e6f0 Step 15/46 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> df59c6a61500 Step 16/46 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 73374c2d1924 Step 17/46 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 9db8ea11415a Step 18/46 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> cffa86af97a7 Step 19/46 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 36ab62283d78 Step 20/46 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> e1b46cd378c2 Step 21/46 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 01053a78bf7b Step 22/46 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> 6fb41bb8072c Step 23/46 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 06b11ee53d8a Step 24/46 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> d8b60a3467dd Step 25/46 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> f38a04cdd6ba Step 26/46 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> b829e455c5e4 Step 27/46 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> deecb506e6a1 Step 28/46 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> 4b61b4d1638c Step 29/46 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> 251543275321 Step 30/46 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 1feef6112f15 Step 31/46 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> 0d19b6a35753 Step 32/46 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> a9dbfd323cf1 Step 33/46 : WORKDIR /opt/cp2k ---> Using cache ---> f141f1d86aa2 Step 34/46 : COPY ./src ./src ---> 28751ec7ae8e Step 35/46 : COPY ./data ./data ---> 071f008d3a7d Step 36/46 : COPY ./tools/build_utils ./tools/build_utils ---> 31e842e91578 Step 37/46 : COPY ./cmake ./cmake ---> 5da92fbc2ca8 Step 38/46 : COPY ./CMakeLists.txt . ---> e411b9b2f6cb Step 39/46 : COPY ./tools/docker/scripts/build_cp2k.sh . ---> cd0f83690552 Step 40/46 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 82dc46326a11 ==================== Building CP2K ==================== -- The Fortran compiler identification is GNU 13.3.0 -- The C compiler identification is GNU 13.3.0 -- The CXX compiler identification is GNU 13.3.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/bin/gfortran - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/gcc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/g++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found PkgConfig: /usr/bin/pkg-config (found version "1.8.1") -- Found Python: /usr/bin/python3.12 (found version "3.12.3") found components: Interpreter -- Found MPI_C: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so (found version "5.0") -- Found MPI_CXX: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so (found version "5.0") -- Found MPI_Fortran: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpifort.so (found version "5.0") -- Found MPI: TRUE (found version "5.0") found components: C CXX Fortran -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE -- Found MPI: TRUE (found version "5.0") found components: CXX C Fortran -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: CXX C Fortran -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS) -- Checking for module 'openblas' -- Found openblas, version 0.3.32 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.32/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.32/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.32/lib/libopenblas.so -- Checking for module 'libxsmm-shared' -- Found libxsmm-shared, version 1.17.0 -- Checking for module 'libxsmmf-shared' -- Found libxsmmf-shared, version 1.17.0 -- Checking for module 'libxsmmext-shared' -- Found libxsmmext-shared, version 1.17.0 -- Checking for module 'libxsmmnoblas-shared' -- Found libxsmmnoblas-shared, version 1.17.0 -- Found LibXSMM: /opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include -- Using LIBXSMM for Small Matrix Multiplication -- Checking for module 'scalapack' -- Package 'mpi', required by 'scalapack', not found Package 'lapack', required by 'scalapack', not found Package 'blas', required by 'scalapack', not found -- Found SCALAPACK: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a -- CP2K_WITH_GPU is deprecated in favor of CMAKE_HIP_ARCHITECTURES or CMAKE_CUDA_ARCHITECTURES -- 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 ------------------------------------------------------------ - 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_CUDA: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Checking for module 'libxsmmf' -- Found libxsmmf, version 1.17.0 -- Checking for module 'libxsmmext' -- Found libxsmmext, version 1.17.0 ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Checking for one of the modules 'elpa_openmp' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "2.1.1") found components: C Fortran -- Found MPI: TRUE (found version "5.0") found components: CXX -- Found OPENBLAS: /opt/cp2k-toolchain/install/openblas-0.3.32/lib/libopenblas.so -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.32/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-3.3.10/include -- Checking for module 'libint2' -- Package 'libint2', required by 'virtual:world', not found -- Found Libint2: /opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/include -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- Found GSL: /opt/cp2k-toolchain/install/gsl-2.8/include (found version "2.8") -- Checking for one of the modules 'libxc>=3.0.0' -- Found LibXC: /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a (Required is at least version "3.0.0") -- Found LibSPG: /opt/cp2k-toolchain/install/spglib-2.7.0/lib/libsymspg.a -- Found HDF5: hdf5-shared (found version "2.1.1") found components: C -- Found FFTW: /opt/cp2k-toolchain/install/fftw-3.3.10/include -- Looking for Fortran sgemm -- Looking for Fortran sgemm - not found -- Found BLAS: /opt/cp2k-toolchain/install/openblas-0.3.32/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") -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.32/lib/libopenblas.so;-lm;-ldl -- Checking for one of the modules 'libvdwxc>=0.3.0' -- Looking for vdwxc_init_mpi -- Looking for vdwxc_init_mpi - not found -- Found LibVDWXC: /opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib/libvdwxc.a (Required is at least version "0.3.0") -- 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. -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - vendor: OpenBLAS - include directories: /opt/cp2k-toolchain/install/openblas-0.3.32/include - libraries: /opt/cp2k-toolchain/install/openblas-0.3.32/lib/libopenblas.so - LAPACK - include directories: /opt/cp2k-toolchain/install/openblas-0.3.32/include - libraries: /opt/cp2k-toolchain/install/openblas-0.3.32/lib/libopenblas.so - MPI - include directories: /opt/cp2k-toolchain/install/mpich-5.0.1/include - libraries: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so;/opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so - MPI_F08: ON - ScaLAPACK - vendor: auto - include directories: - libraries: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a - Hardware Acceleration: - CUDA: - GPU architecture number: 70 - GPU profiling enabled: - GPU accelerated modules - ELPA module: ON - GRID module: ON - DBM module: ON - PW module: ON - LibXC - version: 7.0.0 - include directories: /opt/cp2k-toolchain/install/libxc-7.0.0/include/ - libraries: /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a - HDF5 - version: 2.1.1 - include directories: /opt/cp2k-toolchain/install/hdf5-2.1.1/include - libraries: hdf5-shared - FFTW3 - include directories: /opt/cp2k-toolchain/install/fftw-3.3.10/include - libraries: /opt/cp2k-toolchain/install/fftw-3.3.10/lib/libfftw3.a - LIBXSMM - include directories: /opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include - libraries: /opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/lib/libxsmmext.so;:libxsmm.a;/usr/lib/x86_64-linux-gnu/libpthread.a;/usr/lib/x86_64-linux-gnu/librt.a;/usr/lib/x86_64-linux-gnu/libdl.a;/usr/lib/x86_64-linux-gnu/libm.so;/usr/lib/x86_64-linux-gnu/libc.so;/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/lib/libxsmmf.so;:libxsmmext.a;:libxsmm.a;/usr/lib/x86_64-linux-gnu/libpthread.a;/usr/lib/x86_64-linux-gnu/librt.a;/usr/lib/x86_64-linux-gnu/libdl.a;/usr/lib/x86_64-linux-gnu/libm.so;/usr/lib/x86_64-linux-gnu/libc.so - 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 - SIRIUS - include directories: - libraries: - COSMA - include directories: /opt/cp2k-toolchain/install/COSMA-2.8.2/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: /opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/include - libraries: /opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/lib/libint2.a - ELPA - include directories: /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001 - libraries: /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -------------------------------------------------------------------- - - - List of dependencies not included in this build - - - -------------------------------------------------------------------- - DFTD4 - DeePMD - PEXSI - ACE (libpace) - TBLITE - Spglib - LibSMEAGOL - MiMiC - openPMD - DLA-Future - PLUMED - Libvori - LibTorch - TREXIO - GreenX After building and installing CP2K the regtests can be run with the following command: /opt/cp2k/tests/do_regtest.py /opt/cp2k/bin psmp -- Configuring done (14.9s) -- Generating done (0.5s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 82dc46326a11 ---> 2c1a6f3dcbff Step 41/46 : COPY ./benchmarks ./benchmarks ---> 34df306841bc Step 42/46 : COPY ./tools/regtesting ./tools/regtesting ---> 79ad2921c06e Step 43/46 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> f53435377c95 Step 44/46 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 199a7ccf4f6e ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 cosma xsmm dbcsr_acc sirius offload_cuda spla_gemm_offloading libvdwxc hdf5 ========== Checking Benchmark Inputs ========= Found 83 input files and 0 errors. ========== Running Performance Test ========== Plot: name="total_timings_6cpu_1gpu", title="Total Timings with 6 CPU Cores and 1 GPU", ylabel="time [s]" Running H2O-64.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.028 106.586 106.586 qs_mol_dyn_low 1 2.0 0.004 0.004 106.166 106.169 qs_forces 11 3.9 0.002 0.002 106.114 106.114 qs_energies 11 4.9 0.001 0.001 94.602 94.603 scf_env_do_scf 11 5.9 0.001 0.001 73.393 73.393 velocity_verlet 10 3.0 0.002 0.002 68.061 68.080 scf_env_do_scf_inner_loop 108 6.5 0.006 0.008 62.357 62.357 rebuild_ks_matrix 119 8.3 0.001 0.001 27.506 27.511 qs_ks_build_kohn_sham_matrix 119 9.3 0.020 0.020 27.505 27.511 dbcsr_multiply_generic 2286 12.5 0.144 0.145 26.075 26.121 qs_ks_update_qs_env 119 7.6 0.001 0.001 25.215 25.221 qs_scf_new_mos 108 7.5 0.001 0.001 21.210 21.213 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.209 21.212 qs_rho_update_rho_low 119 7.7 0.001 0.001 20.822 20.826 calculate_rho_elec 119 8.7 0.884 0.889 20.821 20.825 ot_scf_mini 108 9.5 0.003 0.003 19.156 19.157 fft_wrap_pw1pw2 1201 11.6 0.023 0.024 17.159 17.204 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.690 14.718 sum_up_and_integrate 119 10.3 0.002 0.002 14.427 14.474 integrate_v_rspace 119 11.3 0.361 0.362 14.337 14.384 multiply_cannon 2286 13.5 0.334 0.341 13.359 13.361 multiply_cannon_loop 2286 14.5 0.261 0.264 12.277 12.303 ot_mini 108 10.5 0.001 0.001 11.131 11.136 density_rs2pw 119 9.7 0.007 0.007 11.034 11.120 make_m2s 4572 13.5 0.044 0.044 11.065 11.079 init_scf_loop 11 6.9 0.000 0.000 10.948 10.948 make_images 4572 14.5 1.184 1.185 10.890 10.904 init_scf_run 11 5.9 0.000 0.000 10.666 10.666 scf_env_initial_rho_setup 11 6.9 0.000 0.001 10.665 10.665 grid_collocate_task_list 119 9.7 8.870 8.933 8.870 8.933 pw_gpu_r3dc1d_3d_ps 606 13.1 2.370 2.375 8.803 8.810 pw_gpu_c1dr3d_3d_ps 595 14.2 2.261 2.272 8.326 8.378 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.355 8.355 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.948 8.094 wfi_extrapolate 11 7.9 0.002 0.002 7.703 7.703 prepare_preconditioner 11 7.9 0.000 0.000 7.598 7.602 make_preconditioner 11 8.9 0.000 0.000 7.598 7.602 grid_integrate_task_list 119 12.3 7.370 7.420 7.370 7.420 qs_ot_get_derivative 108 11.5 0.002 0.002 6.725 6.730 potential_pw2rs 119 12.3 0.036 0.036 6.605 6.607 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.331 6.596 hybrid_alltoall_any 4725 16.4 4.806 4.838 6.547 6.547 make_images_data 4572 15.5 0.053 0.054 6.440 6.444 multiply_cannon_multrec 4572 15.5 2.173 2.208 6.365 6.386 parallel_gemm_fm_cosma 81 9.0 5.636 5.636 5.636 5.636 ot_diis_step 108 11.5 0.006 0.006 4.379 4.379 mp_alltoall_z22v 1201 15.6 4.310 4.314 4.310 4.314 build_core_ppl_forces 11 5.9 4.081 4.193 4.081 4.193 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.017 4.057 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.895 3.971 dbcsr_complete_redistribute 329 12.2 1.431 1.457 3.573 3.853 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.824 3.825 apply_single 119 13.6 0.001 0.001 3.823 3.825 dbcsr_mm_accdrv_process 9594 16.2 0.930 0.938 3.771 3.782 mp_waitall_1 64495 16.9 3.768 3.768 3.768 3.768 multiply_cannon_sync_h2d 4572 15.5 3.435 3.448 3.435 3.448 calculate_dm_sparse 119 9.5 0.001 0.001 3.412 3.415 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.411 3.412 qs_ot_get_p 119 10.4 0.001 0.001 3.355 3.364 qs_create_task_list 11 7.9 0.000 0.000 3.109 3.147 generate_qs_task_list 11 8.9 1.171 1.191 3.108 3.147 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.979 2.980 transfer_rs2pw 487 10.6 0.008 0.008 2.621 2.770 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.716 2.726 pw_poisson_solve 119 10.3 0.003 0.003 2.712 2.718 yz_to_x 606 14.1 0.468 0.470 2.659 2.664 x_to_yz 595 15.2 0.508 0.508 2.628 2.640 calculate_first_density_matrix 1 7.0 0.000 0.000 2.514 2.514 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.413 2.414 pw_gpu_fg 606 14.1 2.331 2.345 2.331 2.345 transfer_rs2pw_140 130 11.5 1.538 1.540 2.175 2.328 cp_fm_cholesky_invert 11 10.9 2.283 2.284 2.283 2.284 jit_kernel_multiply 10 15.6 2.236 2.259 2.236 2.259 qs_ot_get_derivative_taylor 59 13.0 0.002 0.003 2.249 2.253 qs_ot_p2m_diag 50 11.0 0.087 0.088 2.144 2.144 copy_fm_to_dbcsr 176 11.2 0.002 0.002 1.861 2.133 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=106.586, 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=75.594, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=8.87, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.37, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="parallel_gemm_fm_cosma", label="parallel_gemm_fm_cosma", y=5.636, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.806, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.31, 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 0.031 103.636 103.637 qs_mol_dyn_low 1 2.0 0.004 0.004 103.178 103.179 qs_forces 11 3.9 0.002 0.002 103.130 103.131 qs_energies 11 4.9 0.001 0.001 91.317 91.318 scf_env_do_scf 11 5.9 0.001 0.001 69.510 69.511 velocity_verlet 10 3.0 0.001 0.002 67.944 67.962 scf_env_do_scf_inner_loop 96 6.5 0.005 0.007 57.876 57.877 rebuild_ks_matrix 107 8.3 0.001 0.001 26.813 26.814 qs_ks_build_kohn_sham_matrix 107 9.3 0.018 0.018 26.812 26.813 dbcsr_multiply_generic 1966 12.4 0.126 0.126 24.591 24.690 qs_ks_update_qs_env 107 7.6 0.001 0.001 24.195 24.197 qs_rho_update_rho_low 107 7.7 0.001 0.001 19.428 19.434 calculate_rho_elec 107 8.7 0.797 0.801 19.427 19.433 qs_scf_new_mos 96 7.5 0.001 0.001 19.423 19.423 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.422 19.422 ot_scf_mini 96 9.5 0.003 0.003 17.606 17.608 fft_wrap_pw1pw2 1081 11.6 0.020 0.021 15.735 15.770 sum_up_and_integrate 107 10.3 0.002 0.002 14.864 14.955 integrate_v_rspace 107 11.3 0.326 0.327 14.782 14.875 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.503 13.548 multiply_cannon 1966 13.4 0.286 0.295 12.331 12.556 init_scf_loop 11 6.9 0.000 0.000 11.545 11.545 multiply_cannon_loop 1966 14.4 0.222 0.222 11.182 11.183 make_m2s 3932 13.4 0.038 0.038 10.736 10.973 init_scf_run 11 5.9 0.000 0.000 10.963 10.963 scf_env_initial_rho_setup 11 6.9 0.000 0.001 10.963 10.963 make_images 3932 14.4 1.187 1.309 10.582 10.818 density_rs2pw 107 9.7 0.007 0.007 10.162 10.254 ot_mini 96 10.5 0.001 0.001 10.253 10.253 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.604 8.604 grid_integrate_task_list 107 12.3 8.490 8.580 8.490 8.580 grid_collocate_task_list 107 9.7 8.437 8.504 8.437 8.504 pw_gpu_r3dc1d_3d_ps 546 13.1 2.256 2.387 8.179 8.186 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.024 8.176 wfi_extrapolate 11 7.9 0.001 0.001 8.063 8.063 prepare_preconditioner 11 7.9 0.000 0.000 7.980 7.986 make_preconditioner 11 8.9 0.000 0.000 7.980 7.986 pw_gpu_c1dr3d_3d_ps 535 14.2 2.032 2.055 7.530 7.573 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.682 6.961 hybrid_alltoall_any 4079 16.3 4.520 4.741 6.491 6.531 make_images_data 3932 15.4 0.047 0.048 6.300 6.336 qs_ot_get_derivative 96 11.5 0.001 0.001 6.068 6.072 potential_pw2rs 107 12.3 0.032 0.032 5.966 5.969 multiply_cannon_multrec 3932 15.4 1.945 1.968 5.945 5.950 parallel_gemm_fm_cosma 81 9.0 5.782 5.782 5.782 5.782 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.242 4.360 build_core_ppl_forces 11 5.9 4.122 4.237 4.122 4.237 mp_alltoall_z22v 1081 15.6 4.010 4.183 4.010 4.183 ot_diis_step 96 11.5 0.005 0.005 4.161 4.162 dbcsr_complete_redistribute 317 12.2 1.476 1.496 3.762 4.046 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.951 3.993 mp_waitall_1 55487 16.8 3.635 3.922 3.635 3.922 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.799 3.807 apply_single 107 13.6 0.001 0.001 3.799 3.807 dbcsr_mm_accdrv_process 8450 16.1 0.675 0.887 3.625 3.634 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.631 3.632 qs_create_task_list 11 7.9 0.000 0.000 3.349 3.427 generate_qs_task_list 11 8.9 1.481 1.491 3.349 3.427 calculate_dm_sparse 107 9.5 0.001 0.001 3.155 3.156 multiply_cannon_sync_h2d 3932 15.4 3.087 3.126 3.087 3.126 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.105 3.105 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.985 3.013 qs_ot_get_p 107 10.4 0.001 0.001 2.916 2.919 yz_to_x 546 14.1 0.420 0.423 2.505 2.653 jit_kernel_multiply 12 15.7 2.406 2.612 2.406 2.612 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.532 2.532 transfer_rs2pw 439 10.6 0.007 0.007 2.371 2.490 pw_poisson_solve 107 10.3 0.003 0.003 2.444 2.447 calculate_first_density_matrix 1 7.0 0.000 0.000 2.431 2.431 x_to_yz 535 15.2 0.454 0.455 2.379 2.399 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.368 2.393 cp_fm_cholesky_invert 11 10.9 2.327 2.327 2.327 2.327 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.900 2.177 compute_matrix_w 11 5.9 0.000 0.000 2.109 2.110 calculate_w_matrix_ot 11 6.9 0.004 0.004 2.109 2.109 build_core_ppl 11 7.9 2.075 2.107 2.075 2.107 transfer_rs2pw_140 118 11.5 1.398 1.411 1.971 2.097 pw_gpu_fg 546 14.1 2.089 2.090 2.089 2.090 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=103.636, 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=72.285, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=8.49, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=8.437, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="parallel_gemm_fm_cosma", label="parallel_gemm_fm_cosma", y=5.782, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.52, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.122, 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 0.051 0.051 247.113 247.113 qs_mol_dyn_low 1 2.0 0.004 0.004 246.363 246.366 qs_forces 11 3.9 0.002 0.002 246.313 246.313 qs_energies 11 4.9 0.001 0.001 214.497 214.500 velocity_verlet 10 3.0 0.001 0.002 194.097 194.114 scf_env_do_scf 11 5.9 0.001 0.002 187.768 187.770 scf_env_do_scf_inner_loop 106 6.8 0.006 0.008 163.259 163.259 rebuild_ks_matrix 117 8.5 0.001 0.001 121.589 121.612 qs_ks_build_kohn_sham_matrix 117 9.5 0.020 0.020 121.588 121.611 qs_ks_update_qs_env 120 7.8 0.001 0.001 107.763 107.783 fft_wrap_pw1pw2 2000 12.9 0.047 0.047 71.271 71.289 fft_wrap_pw1pw2_200 1298 14.3 0.008 0.008 67.475 67.526 qs_vxc_create 117 10.5 0.002 0.002 67.332 67.380 xc_vxc_pw_create 117 11.5 1.501 1.520 67.330 67.378 qs_rho_update_rho_low 117 7.9 0.001 0.001 62.250 62.261 calculate_rho_elec 117 8.9 1.259 1.260 62.250 62.260 grid_collocate_task_list 117 9.9 42.154 42.267 42.154 42.267 xc_pw_derive 702 13.5 0.009 0.010 39.537 39.610 sum_up_and_integrate 117 10.5 0.003 0.003 39.549 39.605 integrate_v_rspace 117 11.5 0.226 0.226 39.369 39.425 xc_rho_set_and_dset_create 117 12.5 0.937 0.940 39.128 39.131 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.669 10.700 38.140 38.193 pw_gpu_r3dc1d_3d_ps 947 14.5 9.630 9.738 33.071 33.142 grid_integrate_task_list 117 12.5 27.932 28.002 27.932 28.002 xc_pw_divergence 117 12.5 0.005 0.005 26.308 26.348 init_scf_loop 14 6.8 0.001 0.001 24.439 24.439 dbcsr_multiply_generic 2035 12.5 0.138 0.138 19.985 20.101 mp_alltoall_z22v 2000 16.9 19.056 19.131 19.056 19.131 density_rs2pw 117 9.9 0.009 0.009 18.805 18.925 xc_functional_eval 117 13.5 0.002 0.002 17.631 17.648 pbe_lda_eval 117 14.5 17.630 17.647 17.630 17.647 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 17.004 17.183 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.628 14.629 qs_scf_new_mos 106 7.8 0.001 0.001 13.834 13.849 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.833 13.848 init_scf_run 11 5.9 0.000 0.000 13.109 13.109 scf_env_initial_rho_setup 11 6.9 0.000 0.000 13.108 13.108 x_to_yz 1053 16.2 2.556 2.566 12.780 12.812 ot_scf_mini 106 9.8 0.003 0.003 12.379 12.395 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 12.024 12.024 potential_pw2rs 117 12.5 0.058 0.058 11.211 11.226 multiply_cannon 2035 13.5 0.295 0.299 10.846 10.928 yz_to_x 947 15.5 1.863 1.881 10.695 10.773 wfi_extrapolate 11 7.9 0.002 0.002 10.304 10.304 multiply_cannon_loop 2035 14.5 0.236 0.239 9.830 9.921 prepare_preconditioner 14 7.8 0.000 0.000 9.141 9.147 make_preconditioner 14 8.8 0.000 0.000 9.141 9.147 build_core_ppl_forces 11 5.9 8.691 8.870 8.691 8.870 pw_gpu_sf 1053 16.2 8.525 8.532 8.525 8.532 pw_gpu_fg 947 15.5 7.912 7.950 7.912 7.950 make_m2s 4070 13.5 0.043 0.043 7.594 7.602 ot_mini 106 10.8 0.001 0.001 7.488 7.505 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.326 7.427 make_images 4070 14.5 1.060 1.062 7.414 7.422 pw_gpu_ffc 1053 16.2 6.147 6.193 6.147 6.193 multiply_cannon_multrec 4070 15.5 1.791 1.816 5.481 5.521 build_kinetic_matrix_low 22 6.9 5.237 5.244 5.329 5.337 build_overlap_matrix_low 22 6.9 5.189 5.205 5.268 5.285 pw_poisson_solve 117 10.5 0.003 0.003 4.828 4.828 parallel_gemm_fm_cosma 96 8.9 4.779 4.781 4.779 4.781 pw_gpu_cff 947 15.5 4.769 4.772 4.769 4.772 make_full_single_inverse 14 9.8 0.002 0.002 4.685 4.688 qs_ot_get_derivative 106 11.8 0.001 0.001 4.622 4.640 transfer_rs2pw 479 10.8 0.009 0.009 4.350 4.575 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.327 4.392 pw_derive 1053 13.8 4.131 4.140 4.131 4.140 make_images_data 4070 15.5 0.051 0.052 3.925 3.940 hybrid_alltoall_any 4213 16.4 2.726 2.730 3.922 3.932 transfer_rs2pw_200 128 11.7 2.568 2.617 3.611 3.842 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.627 3.780 mp_waitall_1 57459 16.9 3.579 3.650 3.579 3.650 build_core_ppl 11 7.9 3.361 3.434 3.361 3.434 dbcsr_mm_accdrv_process 9388 16.2 0.850 1.183 3.397 3.401 transfer_pw2rs 479 13.4 0.006 0.006 3.134 3.141 qs_create_task_list 11 7.9 0.000 0.000 2.951 2.991 generate_qs_task_list 11 8.9 1.365 1.378 2.951 2.991 ot_diis_step 106 11.8 0.005 0.005 2.840 2.840 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.783 2.815 pw_copy 1755 13.0 2.763 2.767 2.763 2.767 dbcsr_complete_redistribute 323 11.8 1.093 1.120 2.416 2.593 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.588 2.589 dbcsr_sym_matrix_vector_mult 1269 12.5 0.034 0.035 2.551 2.552 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 2.530 2.530 transfer_pw2rs_200 128 14.1 1.602 1.621 2.518 2.527 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.440 2.463 apply_single 120 13.8 0.001 0.001 2.439 2.463 calculate_dm_sparse 117 9.7 0.001 0.001 2.445 2.447 gev_build_subspace 23 11.5 0.010 0.010 2.384 2.384 jit_kernel_multiply 12 15.0 2.028 2.353 2.028 2.353 multiply_cannon_sync_h2d 4070 15.5 2.157 2.260 2.157 2.260 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.225 2.240 2.231 2.246 pw_poisson_set 118 11.5 0.005 0.005 2.186 2.186 qs_ot_get_derivative_taylor 89 12.9 0.003 0.003 2.095 2.105 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.990 1.998 calculate_first_density_matrix 1 7.0 0.000 0.000 1.991 1.991 pw_integral_ab_c1d_c1d_gs 117 11.5 1.839 1.841 1.862 1.864 qs_ot_get_p 120 10.5 0.001 0.001 1.707 1.727 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.629 1.666 pw_axpy 1170 12.0 1.603 1.606 1.603 1.606 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.452 1.598 compute_matrix_w 11 5.9 0.000 0.000 1.503 1.505 calculate_w_matrix_ot 11 6.9 0.003 0.003 1.503 1.505 dbcsr_special_finalize 6105 15.5 0.033 0.033 1.478 1.481 mp_sendrecv_dv 479 12.8 1.279 1.453 1.279 1.453 calculate_rho_core 11 7.9 0.166 0.166 1.317 1.416 multiply_cannon_metrocomm1 4070 15.5 0.012 0.012 1.383 1.413 dbcsr_merge_single_wm 4070 16.5 0.132 0.132 1.369 1.371 cp_fm_cholesky_invert 14 10.8 1.357 1.357 1.357 1.357 dbcsr_dot 1125 12.2 1.196 1.199 1.285 1.308 grid_create_task_list 11 9.9 1.253 1.266 1.253 1.266 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 1.247 1.249 make_basis_sm 14 9.3 0.001 0.001 1.208 1.209 transfer_dbcsr_to_fm 14 10.8 0.001 0.001 1.084 1.122 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.829 0.979 dbcsr_finalize 4628 13.9 0.059 0.059 0.936 0.966 dbcsr_sort_data 4070 17.5 0.946 0.948 0.946 0.948 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.871 0.872 reorthogonalize_vectors 10 9.0 0.000 0.000 0.866 0.867 dbcsr_merge_all 4098 15.1 0.186 0.186 0.828 0.858 dbcsr_copy 7812 13.3 0.202 0.203 0.804 0.805 build_core_ppnl_forces 11 5.9 0.788 0.804 0.788 0.804 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.801 0.802 mp_alltoall_d11v 1899 13.8 0.784 0.802 0.784 0.802 calculate_ptrace_kp 234 9.5 0.001 0.001 0.800 0.801 qs_ot_p2m_diag 19 11.0 0.037 0.037 0.775 0.775 cp_fm_cholesky_decompose 28 10.5 0.704 0.741 0.704 0.741 make_images_pack 4070 15.5 0.684 0.685 0.698 0.699 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.698 0.698 cp_fm_uplo_to_full 47 13.4 0.514 0.672 0.514 0.672 qs_init_subsys 1 2.0 0.001 0.001 0.662 0.662 qs_env_setup 1 3.0 0.000 0.000 0.655 0.656 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.654 0.655 pw_env_rebuild 1 5.0 0.000 0.000 0.654 0.655 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.647 0.647 pw_grid_setup 4 6.0 0.000 0.000 0.627 0.628 mp_sum_d 3821 11.6 0.424 0.623 0.424 0.623 pw_grid_setup_internal 4 7.0 0.007 0.007 0.616 0.617 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.612 0.613 cp_fm_diag_elpa_base 19 14.0 0.602 0.605 0.612 0.613 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.580 0.584 transfer_rs2pw_70 117 11.9 0.388 0.389 0.572 0.578 pw_zero 585 13.0 0.552 0.552 0.552 0.552 dbcsr_copy_into_existing 22 7.9 0.547 0.548 0.548 0.548 acc_transpose_blocks 4070 15.5 0.020 0.021 0.523 0.528 dbcsr_mm_accdrv_process_sort 9388 17.2 0.518 0.523 0.518 0.523 pw_grid_sort 4 8.0 0.363 0.366 0.495 0.499 transfer_pw2rs_70 117 14.5 0.310 0.312 0.478 0.479 dbcsr_sort_indices 10929 16.5 0.453 0.454 0.453 0.454 calculate_ecore_overlap 22 5.9 0.001 0.001 0.222 0.435 ot_scf_init 14 7.8 0.002 0.002 0.421 0.424 dbcsr_data_copy_aa2 2343 15.5 0.387 0.398 0.387 0.398 mp_sum_l 6134 13.5 0.373 0.396 0.373 0.396 dbcsr_desymmetrize_deep 143 11.8 0.128 0.131 0.384 0.391 mp_alltoall_i22 633 13.6 0.217 0.353 0.217 0.353 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.223 0.224 0.352 0.353 integrate_v_core_rspace 11 7.9 0.069 0.069 0.325 0.333 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.326 0.328 distribute_tasks 11 9.9 0.317 0.325 0.317 0.325 dbcsr_add_d 1795 13.1 0.003 0.003 0.317 0.318 pw_scale 468 12.0 0.313 0.317 0.313 0.317 dbcsr_add_anytype 1795 14.1 0.171 0.173 0.314 0.315 setup_rec_index_2d 4070 14.5 0.304 0.306 0.304 0.306 multiply_cannon_multrec_finali 2035 16.5 0.004 0.005 0.293 0.304 dbcsr_mm_multrec_finalize 2035 17.5 0.021 0.021 0.289 0.299 dbcsr_mm_sched_finalize 2035 18.5 0.263 0.273 0.268 0.279 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.267 0.268 pw_multiply_with 117 11.5 0.259 0.260 0.259 0.260 acc_transpose_blocks_kernels 4070 16.5 0.054 0.054 0.245 0.251 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=247.113, 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=129.672, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.154, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=27.932, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.056, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=17.63, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.669, 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 0.188 0.189 977.236 977.236 qs_mol_dyn_low 1 2.0 0.004 0.004 974.890 974.893 qs_forces 11 3.9 0.002 0.002 974.842 974.843 qs_energies 11 4.9 0.001 0.001 841.921 841.922 scf_env_do_scf 11 5.9 0.001 0.002 796.147 796.148 velocity_verlet 10 3.0 0.001 0.002 782.514 782.530 scf_env_do_scf_inner_loop 106 6.8 0.006 0.008 717.652 717.653 rebuild_ks_matrix 117 8.5 0.001 0.001 671.303 671.306 qs_ks_build_kohn_sham_matrix 117 9.5 0.021 0.021 671.302 671.305 qs_ks_update_qs_env 119 7.8 0.001 0.001 552.632 552.634 fft_wrap_pw1pw2 3053 12.6 0.072 0.073 446.073 446.432 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 427.037 427.404 qs_vxc_create 117 10.5 0.002 0.002 395.918 395.936 xc_vxc_pw_create 117 11.5 4.689 4.689 395.916 395.934 xc_rho_set_and_dset_create 117 12.5 6.009 6.021 264.321 264.910 qs_rho_update_rho_low 117 7.9 0.001 0.001 243.002 243.013 calculate_rho_elec 234 8.9 6.746 6.748 243.000 243.012 pw_gpu_c1dr3d_3d_ps 1521 15.1 119.270 119.280 223.708 223.738 pw_gpu_r3dc1d_3d_ps 1532 14.1 120.968 120.969 222.275 222.665 sum_up_and_integrate 117 10.5 0.005 0.005 220.213 220.477 integrate_v_rspace 234 11.5 0.434 0.435 219.326 219.584 xc_pw_derive 702 13.5 0.012 0.013 190.935 191.410 density_rs2pw 234 9.9 0.020 0.020 169.603 170.091 xc_functional_eval 234 13.5 0.003 0.003 158.833 159.399 libxc_lda_eval 234 14.5 158.823 159.389 158.830 159.396 xc_pw_divergence 117 12.5 0.007 0.007 125.560 126.015 grid_integrate_task_list 234 12.5 119.389 119.558 119.389 119.558 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 119.428 119.428 potential_pw2rs 234 12.5 0.282 0.285 99.501 99.589 init_scf_loop 13 6.8 0.000 0.000 78.423 78.424 mp_alltoall_z22v 3053 16.6 73.181 73.203 73.181 73.203 grid_collocate_task_list 234 9.9 66.520 67.019 66.520 67.019 x_to_yz 1521 16.1 9.321 9.357 45.345 45.786 yz_to_x 1532 15.1 7.719 7.727 44.876 45.252 transfer_rs2pw 947 10.9 0.021 0.021 35.678 36.249 pw_gpu_fg 1532 15.1 34.170 34.186 34.170 34.186 pw_gpu_sf 1521 16.1 33.407 33.823 33.407 33.823 transfer_rs2pw_400 245 11.8 25.918 25.997 31.299 31.867 init_scf_run 11 5.9 0.000 0.000 30.364 30.364 scf_env_initial_rho_setup 11 6.9 0.000 0.001 30.363 30.363 transfer_pw2rs 947 13.5 0.016 0.016 29.440 29.448 transfer_pw2rs_400 245 14.3 21.203 21.247 26.200 26.206 wfi_extrapolate 11 7.9 0.002 0.002 25.733 25.733 pw_gpu_ffc 1521 16.1 25.658 25.673 25.658 25.673 pw_gpu_cff 1532 15.1 22.097 22.128 22.097 22.128 dbcsr_multiply_generic 2100 12.6 0.136 0.139 21.297 21.566 pw_poisson_solve 117 10.5 0.003 0.003 17.639 17.661 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.988 15.015 qs_scf_new_mos 106 7.8 0.001 0.001 14.298 14.300 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.297 14.300 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.848 13.848 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 13.359 13.489 ot_scf_mini 106 9.8 0.003 0.003 12.829 12.831 pw_derive 1053 13.8 12.566 12.569 12.566 12.569 multiply_cannon 2100 13.6 0.296 0.297 11.860 11.862 multiply_cannon_loop 2100 14.6 0.237 0.237 10.864 10.870 pw_copy 2223 13.1 9.395 9.432 9.395 9.432 prepare_preconditioner 13 7.8 0.000 0.000 8.779 8.782 make_preconditioner 13 8.8 0.000 0.000 8.779 8.782 mp_waitall_1 59747 17.0 8.383 8.400 8.383 8.400 pw_integral_ab_c1d_c1d_gs 117 11.5 8.166 8.219 8.284 8.296 ot_mini 106 10.8 0.001 0.001 7.752 7.754 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.517 7.545 make_m2s 4200 13.6 0.041 0.041 7.411 7.416 make_images 4200 14.6 1.049 1.059 7.237 7.244 mp_sendrecv_dv 947 12.9 6.537 7.016 6.537 7.016 pw_poisson_set 118 11.5 0.006 0.006 6.918 6.940 build_core_ppl_forces 11 5.9 6.243 6.391 6.243 6.391 pw_axpy 1638 11.7 6.095 6.112 6.095 6.112 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 5.964 6.021 multiply_cannon_multrec 4200 15.6 2.057 2.062 5.805 5.807 calculate_rho_core 11 7.9 0.439 0.440 5.149 5.209 qs_ot_get_derivative 106 11.8 0.001 0.001 4.758 4.759 parallel_gemm_fm_cosma 95 8.9 4.644 4.645 4.644 4.645 build_kinetic_matrix_low 22 6.9 4.434 4.455 4.514 4.536 build_overlap_matrix_low 22 6.9 4.432 4.443 4.506 4.516 make_full_single_inverse 13 9.8 0.002 0.002 4.477 4.478 hybrid_alltoall_any 4338 16.5 2.680 2.689 3.841 3.864 make_images_data 4200 15.6 0.049 0.049 3.829 3.838 transfer_rs2pw_140 234 11.9 2.741 2.755 3.666 3.678 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.474 3.619 dbcsr_mm_accdrv_process 9484 16.3 1.059 1.620 3.431 3.440 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 3.059 3.121 multiply_cannon_sync_h2d 4200 15.6 3.019 3.036 3.019 3.036 ot_diis_step 106 11.8 0.005 0.005 2.966 2.966 transfer_pw2rs_140 234 14.5 1.687 1.696 2.611 2.614 build_core_ppl 11 7.9 2.568 2.607 2.568 2.607 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.583 2.584 apply_single 119 13.8 0.001 0.001 2.582 2.584 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 2.571 2.573 dbcsr_complete_redistribute 312 11.8 1.112 1.126 2.408 2.566 calculate_dm_sparse 117 9.7 0.001 0.001 2.477 2.478 jit_kernel_multiply 12 15.0 1.857 2.423 1.857 2.423 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.418 2.419 dbcsr_sym_matrix_vector_mult 1206 12.5 0.032 0.032 2.384 2.385 pw_zero 702 12.6 2.234 2.247 2.234 2.247 qs_ot_get_derivative_taylor 89 12.9 0.003 0.003 2.244 2.245 gev_build_subspace 22 11.5 0.009 0.009 2.232 2.232 qs_create_task_list 11 7.9 0.000 0.000 2.123 2.152 generate_qs_task_list 11 8.9 0.914 0.927 2.123 2.152 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.087 2.089 2.092 2.095 qs_init_subsys 1 2.0 0.001 0.001 2.082 2.082 qs_env_setup 1 3.0 0.000 0.000 2.074 2.075 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.074 2.075 pw_env_rebuild 1 5.0 0.000 0.000 2.074 2.075 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 2.062 2.063 calculate_first_density_matrix 1 7.0 0.000 0.000 2.027 2.027 pw_grid_setup 4 6.0 0.000 0.000 2.006 2.008 pw_grid_setup_internal 4 7.0 0.022 0.023 1.974 1.976 copy_dbcsr_to_fm 138 10.8 0.003 0.004 1.732 1.753 qs_ot_get_p 119 10.6 0.001 0.001 1.718 1.719 pw_grid_sort 4 8.0 1.185 1.204 1.607 1.630 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.411 1.556 compute_matrix_w 11 5.9 0.000 0.000 1.476 1.477 calculate_w_matrix_ot 11 6.9 0.003 0.003 1.476 1.477 dbcsr_special_finalize 6300 15.6 0.032 0.032 1.439 1.440 integrate_v_core_rspace 11 7.9 0.151 0.151 1.338 1.340 dbcsr_merge_single_wm 4200 16.6 0.126 0.128 1.330 1.333 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 1.264 1.264 mp_sum_d 3885 11.5 0.861 1.264 0.861 1.264 multiply_cannon_metrocomm1 4200 15.6 0.012 0.012 1.236 1.262 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.218 1.232 dbcsr_dot 1134 12.2 1.158 1.159 1.218 1.222 cp_fm_cholesky_invert 13 10.8 1.208 1.208 1.208 1.208 pw_scale 585 11.9 1.139 1.147 1.139 1.147 mp_sum_l 6329 13.5 0.885 1.144 0.885 1.144 make_basis_sm 13 9.4 0.001 0.001 1.124 1.124 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=977.236, 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=385.605, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_lda_eval", label="libxc_lda_eval", y=158.823, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=120.968, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=119.389, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=119.27, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=73.181, yerr=0.0 Running GW_PBE_4benzene.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/GW_PBE_4benzene_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.021 174.865 174.865 qs_energies 1 2.0 0.000 0.000 174.530 174.537 mp2_main 1 3.0 0.000 0.000 167.646 167.653 mp2_gpw_main 1 4.0 0.000 0.000 165.871 165.877 rpa_ri_compute_en 1 5.0 0.000 0.000 155.900 155.907 rpa_num_int 1 6.0 0.001 0.001 155.891 155.898 dbt_total 2336 9.6 0.021 0.021 74.165 74.166 compute_mat_P_omega 1 7.0 0.001 0.002 72.944 72.945 compute_mat_P_omega_contract 10 8.0 5.275 5.343 72.255 72.263 parallel_gemm_fm_cosma 105 8.4 67.562 67.654 67.562 67.654 dbt_contract 787 11.0 0.049 0.049 49.804 49.806 compute_W_cubic_GW 10 7.0 0.004 0.004 44.107 44.111 dbt_tas_total 1149 12.2 0.134 0.135 39.442 39.442 dbt_tas_multiply 807 12.1 0.003 0.003 38.709 38.710 dbt_tas_dbm 807 14.1 0.006 0.006 31.080 31.080 dbm_multiply 807 16.1 29.696 29.983 29.696 29.983 compute_mat_P_omega_calc_M_occ 250 9.0 5.269 5.336 25.340 25.340 dbt_copy 1107 10.7 0.072 0.072 25.024 25.298 rpa_num_int_RPA_matrix_operati 10 7.0 0.000 0.000 22.599 22.599 contract_P_omega_with_mat_L 10 8.0 0.000 0.000 22.222 22.224 dbt_tas_mm_1N 524 15.1 0.003 0.003 20.101 20.411 dbt_reshape 594 11.8 6.503 6.673 16.444 16.523 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 16.264 16.264 compute_QP_energies 1 7.0 0.000 0.000 13.855 13.855 compute_self_energy_cubic_gw 1 8.0 0.126 0.130 13.854 13.855 dbt_tas_reserve_blocks_index 3266 14.3 0.644 0.644 11.760 11.967 dbm_reserve_blocks 3634 15.3 11.452 11.659 11.452 11.659 dbt_reserve_blocks_index 2347 13.0 0.321 0.322 10.053 10.112 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 9.960 9.960 dbt_reserve_blocks_index_array 2289 12.1 0.012 0.012 9.851 9.932 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 9.824 9.824 dbt_crop 1042 12.0 6.491 6.564 8.762 8.864 dbt_tas_mm_2 251 15.0 0.002 0.003 8.532 8.532 mp_waitall_2 2656 15.9 7.661 7.700 7.661 7.700 dbt_communicate_buffer 594 12.8 0.011 0.012 6.967 7.009 scf_env_do_scf 1 3.0 0.000 0.000 6.338 6.338 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.337 6.338 contract_cubic_gw 21 9.0 0.000 0.000 6.335 6.335 get_2c_integrals 1 6.0 0.000 0.000 5.593 5.594 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.551 5.555 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.320 5.345 dbcsr_multiply_generic 30 8.1 0.003 0.003 5.070 5.110 multiply_cannon 30 9.1 0.007 0.010 4.874 4.912 multiply_cannon_loop 30 10.1 0.004 0.004 4.819 4.855 dbt_tas_copy 511 11.5 2.471 2.518 4.296 4.488 multiply_cannon_multrec 60 11.1 0.156 0.164 4.224 4.233 dbcsr_mm_accdrv_process 328 12.3 0.461 0.878 3.910 3.915 jit_kernel_multiply 18 11.5 3.443 3.866 3.443 3.866 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=174.865, yerr=0.0 Plot: name="GW_PBE_4benzene_timings_6cpu_1gpu", title="Timings of GW_PBE_4benzene with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="rest", label="rest", y=51.991000000000014, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="parallel_gemm_fm_cosma", label="parallel_gemm_fm_cosma", y=67.562, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=29.696, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=11.452, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=7.661, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=6.503, yerr=0.0 Running RI-HFX_H2O-32.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-HFX_H2O-32_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.023 197.089 197.091 qs_forces 1 2.0 0.000 0.000 196.613 196.615 rebuild_ks_matrix 7 6.6 0.000 0.000 192.142 192.144 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 192.142 192.143 hfx_ks_matrix 7 8.6 0.000 0.000 188.175 188.185 dbt_total 849 11.0 0.009 0.009 142.241 142.242 hfx_ri_update_ks 7 9.6 0.000 0.000 107.987 107.988 hfx_ri_update_ks_Pmat 7 10.6 21.575 21.710 107.982 107.982 qs_energies 1 3.0 0.000 0.000 103.375 103.375 scf_env_do_scf 1 4.0 0.000 0.000 101.241 101.242 qs_ks_update_qs_env 8 6.0 0.000 0.000 98.954 98.954 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 93.196 93.196 dbt_contract 207 12.4 0.049 0.050 83.292 83.293 hfx_ri_update_forces 1 7.0 1.065 1.082 80.186 80.197 dbt_tas_total 369 13.4 0.075 0.075 69.802 69.802 dbt_tas_multiply 216 13.5 0.001 0.001 67.018 67.019 dbt_copy 423 11.8 0.046 0.046 54.597 55.039 scf_env_do_scf_inner_loop 6 5.0 0.000 0.000 54.306 54.307 dbt_tas_dbm 216 15.5 0.002 0.002 53.115 53.115 dbm_multiply 216 17.5 50.193 50.284 50.193 50.284 hfx_ri_forces_Pmat_3c 1 8.0 3.192 3.197 46.961 46.970 init_scf_loop 2 5.0 0.000 0.000 46.933 46.934 dbt_reshape 175 13.2 17.953 18.186 41.602 41.962 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 31.588 31.588 precalc_derivatives 1 8.0 1.820 1.838 26.997 26.997 dbt_tas_mm_2 91 16.5 0.001 0.001 22.439 22.439 mp_waitall_2 1022 16.5 21.704 21.761 21.704 21.761 dbt_communicate_buffer 175 14.2 0.004 0.004 17.898 17.960 dbt_tas_reserve_blocks_index 1323 15.4 1.624 1.630 17.703 17.938 dbt_tas_mm_3T 77 17.1 0.001 0.001 16.855 17.107 dbm_reserve_blocks 1491 16.3 16.794 17.028 16.794 17.028 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 16.408 16.409 dbt_crop 372 13.7 12.427 12.495 16.217 16.365 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 15.150 15.150 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 14.866 14.866 dbt_reserve_blocks_index 889 14.5 0.599 0.600 14.423 14.611 dbt_reserve_blocks_index_array 859 13.5 0.007 0.008 14.147 14.332 build_3c_derivatives 3 9.0 2.203 2.207 13.985 13.986 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.557 11.589 dbt_tas_copy 248 12.5 4.190 4.212 7.778 7.853 mp_sync 2901 12.8 5.863 6.470 5.863 6.470 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.265 5.265 dbt_tas_replicate 168 15.1 2.291 2.298 5.071 5.095 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.516 4.517 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.673 1.701 4.472 4.500 hfx_ri_pre_scf_Pmat_RIx3C 9 13.0 0.000 0.000 4.008 4.056 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=197.089, 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=68.87, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=50.193, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=21.704, 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=21.575, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=17.953, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=16.794, yerr=0.0 Running RI-MP2_ammonia.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-MP2_ammonia_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.013 107.851 107.852 qs_energies 1 2.0 0.000 0.000 107.670 107.670 mp2_main 1 3.0 0.000 0.000 99.824 99.825 mp2_gpw_main 1 4.0 0.001 0.001 99.427 99.427 mp2_ri_gpw_compute_in 1 5.0 0.566 0.568 54.862 54.875 mp2_ri_gpw_compute_in_loop 1 6.0 0.012 0.012 46.463 46.478 mp2_ri_gpw_compute_en 1 5.0 0.101 0.103 44.501 44.514 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.954 12.976 41.802 41.803 dbcsr_multiply_generic 2666 8.0 0.154 0.155 22.625 22.874 ao_to_mo_and_store_B_mult_1 1328 7.0 0.013 0.013 21.279 21.527 mp2_eri_3c_integrate_gpw 1328 7.0 0.018 0.018 18.632 18.906 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.723 0.729 17.068 17.085 local_gemm 1040 8.0 16.345 16.369 16.345 16.369 make_m2s 5332 9.0 0.050 0.050 12.158 12.186 make_images 5332 10.0 2.304 2.310 11.978 12.008 integrate_v_rspace 1338 8.0 1.078 1.090 10.542 10.588 multiply_cannon 2666 9.0 0.387 0.391 9.823 10.045 multiply_cannon_loop 2666 10.0 0.191 0.191 8.648 8.800 fft_wrap_pw1pw2 26668 10.4 0.132 0.134 8.074 8.271 grid_integrate_task_list 1338 9.0 8.151 8.197 8.151 8.197 hybrid_alltoall_any 6683 11.6 7.845 7.884 8.115 8.157 make_images_data 5332 11.0 0.062 0.062 8.012 8.050 get_2c_integrals 1 6.0 0.005 0.005 7.825 7.833 compute_2c_integrals 1 7.0 0.008 0.008 7.274 7.274 compute_2c_integrals_loop_lm 1 8.0 0.022 0.022 7.148 7.163 mp2_eri_2c_integrate_gpw 1 9.0 1.939 1.947 7.125 7.141 collocate_function 1328 8.0 4.938 4.984 6.872 7.083 scf_env_do_scf 1 3.0 0.000 0.000 6.923 6.924 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.923 6.924 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 4.377 4.379 6.261 6.276 mp2_ri_gpw_compute_en_comm 221 7.0 1.011 1.011 5.729 5.736 qs_scf_new_mos 10 5.0 0.000 0.000 5.353 5.353 mp2_ri_gpw_compute_en_ener 1040 7.0 4.891 4.900 4.891 4.900 multiply_cannon_multrec 2676 11.0 1.989 2.089 4.664 4.777 fft_wrap_pw1pw2_20 10647 11.4 0.021 0.021 4.481 4.709 pw_gpu_r3dc1d_3d 13282 12.2 3.978 4.122 3.978 4.122 mp_sendrecv_dm3 442 8.0 3.711 3.720 3.711 3.720 eigensolver 11 5.8 0.001 0.001 3.095 3.098 potential_pw2rs 2666 10.0 0.095 0.096 2.874 2.982 pw_gpu_c1dr3d_3d 13280 12.7 2.849 2.899 2.849 2.899 fft_wrap_pw1pw2_10 15957 11.5 0.019 0.019 2.637 2.673 collocate_single_gaussian 1328 10.0 0.088 0.089 2.493 2.588 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.451 2.452 cp_fm_diag_elpa_base 11 7.8 2.364 2.382 2.450 2.450 dbcsr_mm_accdrv_process 5392 12.0 0.239 0.240 2.437 2.444 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.331 2.433 copy_dbcsr_to_fm 1351 8.0 0.032 0.032 2.318 2.332 replicate_iaK_2intgroup 1 6.0 2.138 2.164 2.278 2.304 fill_local_i_aL 884 7.5 2.167 2.170 2.167 2.170 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=107.851, 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=57.618, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=16.345, 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=12.954, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=8.151, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=7.845, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="collocate_function", label="collocate_function", y=4.938, 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 0.084 0.086 212.057 212.057 qs_energies 1 2.0 0.000 0.000 210.976 210.977 scf_env_do_scf 1 3.0 0.000 0.000 197.243 197.243 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 197.243 197.243 qs_ks_update_qs_env 15 5.0 0.000 0.000 99.368 99.390 rebuild_ks_matrix 15 6.0 0.000 0.000 99.159 99.181 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 99.159 99.181 qs_vxc_create 15 8.0 0.060 0.119 61.864 61.894 qs_scf_new_mos 15 5.0 0.000 0.001 56.786 56.810 fft_wrap_pw1pw2 1086 10.0 0.028 0.029 54.625 54.672 calculate_dispersion_nonloc 15 9.0 10.914 10.922 53.080 53.111 eigensolver 15 6.0 0.002 0.002 46.686 46.822 qs_rho_update_rho_low 16 5.0 0.000 0.000 39.048 39.048 calculate_rho_elec 16 6.0 0.182 0.182 39.048 39.048 sum_up_and_integrate 15 8.0 0.000 0.000 35.718 35.726 integrate_v_rspace 15 9.0 0.049 0.050 35.694 35.702 cp_fm_diag_elpa 15 7.0 0.000 0.000 28.857 28.862 cp_fm_diag_elpa_base 15 8.0 26.907 27.527 28.851 28.851 fft_wrap_pw1pw2_150 765 11.0 0.004 0.004 28.458 28.560 pw_gpu_c1dr3d_3d_ps 585 12.1 5.537 5.599 28.343 28.422 grid_integrate_task_list 15 10.0 28.223 28.246 28.223 28.246 grid_collocate_task_list 16 7.0 27.208 27.222 27.208 27.222 pw_gpu_r3dc1d_3d_ps 501 11.9 5.256 5.488 26.248 26.375 cp_fm_cholesky_restore 45 7.0 15.770 16.539 15.770 16.539 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 13.823 13.844 density_rs2pw 16 7.0 0.001 0.001 11.652 11.672 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 9.891 9.891 mp_alltoall_z22v 1086 14.0 9.761 9.890 9.761 9.890 vdW_energy 15 10.0 9.583 9.622 9.583 9.622 pw_gpu_ffc 585 13.1 9.349 9.481 9.349 9.481 xc_vxc_pw_create 15 9.0 0.183 0.185 8.725 8.727 pw_gpu_cff 501 12.9 8.652 8.692 8.652 8.692 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.519 8.558 potential_pw2rs 15 10.0 0.007 0.007 7.422 7.452 pw_gpu_sf 585 13.1 7.066 7.150 7.066 7.150 copy_dbcsr_to_fm 16 5.9 0.001 0.001 7.038 7.069 pw_gpu_fg 501 12.9 7.001 7.007 7.001 7.007 x_to_yz 585 13.1 0.998 1.000 6.357 6.557 dbcsr_complete_redistribute 46 8.3 1.913 2.025 5.977 6.114 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.550 5.552 yz_to_x 501 12.9 0.880 0.881 5.282 5.353 cp_fm_uplo_to_full 30 8.0 4.000 5.248 4.000 5.248 xc_pw_derive 90 11.0 0.001 0.001 5.187 5.204 xc_rho_set_and_dset_create 15 10.0 0.131 0.135 5.020 5.030 build_core_ppnl 1 5.0 4.829 4.835 4.829 4.835 gspace_mixing 14 5.0 0.134 0.135 4.267 4.267 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=212.057, 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=103.035, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=28.223, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=27.208, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=26.907, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=15.77, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=10.914, 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 0.049 0.050 281.117 281.118 qs_energies 1 2.0 0.000 0.000 280.988 280.988 ls_scf 1 3.0 0.000 0.000 280.137 280.138 ls_scf_main 1 4.0 0.001 0.001 269.842 269.843 density_matrix_trs4 11 5.0 0.008 0.008 224.797 224.834 dbcsr_multiply_generic 185 6.1 0.344 0.345 184.046 184.153 multiply_cannon 185 7.1 2.241 2.298 127.841 127.991 multiply_cannon_loop 185 8.1 0.351 0.354 112.617 112.775 multiply_cannon_multrec 370 9.1 85.923 86.044 95.751 95.845 make_m2s 370 7.1 0.031 0.031 47.448 47.472 make_images 370 8.1 11.450 11.808 46.389 46.409 ls_scf_dm_to_ks 11 5.0 0.000 0.000 40.362 40.403 matrix_ls_to_qs 11 6.0 0.000 0.000 37.303 37.529 dbcsr_complete_redistribute 23 7.5 22.847 22.986 31.815 32.029 matrix_decluster 11 7.0 0.000 0.000 28.825 29.032 arnoldi_extremal 12 6.1 0.000 0.000 24.427 24.430 arnoldi_normal_ev 12 7.1 0.010 0.010 24.426 24.429 build_subspace 23 8.1 0.063 0.064 23.936 23.936 dbcsr_matrix_vector_mult 652 9.0 0.158 0.159 22.485 22.605 dbcsr_matrix_vector_mult_local 652 10.0 21.470 21.590 21.478 21.598 make_images_data 370 9.1 0.012 0.012 18.238 18.391 hybrid_alltoall_any 393 9.9 11.755 11.784 17.516 17.665 calculate_norms 740 9.1 15.704 15.707 15.704 15.707 dbcsr_finalize 559 7.6 0.189 0.200 14.713 14.794 dbcsr_merge_all 510 8.6 2.638 2.762 13.477 13.562 dbcsr_copy 761 7.5 1.734 1.786 10.234 10.268 setup_rec_index_2d 370 8.1 9.961 10.022 9.961 10.022 dbcsr_special_finalize 555 9.1 0.010 0.011 9.763 9.768 dbcsr_sort_indices 1283 10.0 9.203 9.212 9.203 9.212 dbcsr_add_d 280 6.0 0.001 0.001 8.749 8.854 dbcsr_add_anytype 280 7.0 3.830 3.835 8.748 8.852 ls_scf_init_scf 1 4.0 0.000 0.000 8.699 8.700 dbcsr_dot 144 6.3 7.905 7.935 8.461 8.599 dbcsr_copy_into_existing 11 8.0 8.478 8.495 8.478 8.496 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.238 8.243 dbcsr_mm_accdrv_process 14501 10.0 0.738 0.818 7.741 7.761 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 7.418 7.424 tree_to_linear_d 23 10.5 7.180 7.196 7.180 7.196 dbcsr_mm_accdrv_process_sort 14501 11.0 6.923 6.943 6.923 6.943 mp_waitall_1 5192 10.5 6.456 6.572 6.456 6.572 dbcsr_merge_single_wm 370 10.1 0.584 0.590 6.314 6.316 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=281.117, 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=123.418, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=85.923, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=22.847, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=21.47, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=15.704, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=11.755, yerr=0.0 Running dbcsr.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/dbcsr_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.004 0.004 49.372 49.372 lib_test 1 2.0 0.000 0.000 49.361 49.366 dbcsr_run_tests 3 3.0 0.000 0.000 49.361 49.366 test_multiplies_multiproc 3 4.0 0.001 0.001 38.137 38.222 dbcsr_multiply_generic 9 5.0 0.002 0.002 29.426 29.435 multiply_cannon 9 6.0 0.294 0.384 19.499 19.937 multiply_cannon_loop 9 7.0 0.002 0.003 18.136 18.553 multiply_cannon_multrec 18 8.0 9.640 10.006 16.763 17.157 dbcsr_make_random_matrix 9 4.0 7.592 7.657 11.077 11.162 dbcsr_finalize 27 5.7 0.001 0.001 7.609 7.747 dbcsr_merge_all 18 6.5 3.632 3.645 7.479 7.619 dbcsr_mm_accdrv_process 8199 9.0 1.599 1.604 6.850 6.870 dbcsr_redistribute 9 5.0 3.569 3.576 5.999 6.002 make_m2s 18 6.0 0.001 0.001 5.109 5.128 make_images 18 7.0 0.366 0.371 5.074 5.092 dbcsr_mm_accdrv_process_sort 8199 10.0 4.589 4.604 4.589 4.604 make_images_data 18 8.0 0.001 0.001 2.966 2.988 hybrid_alltoall_any 18 9.0 2.448 2.475 2.924 2.946 mp_alltoall_d11v 27 6.0 2.143 2.150 2.143 2.150 dbcsr_data_copy_aa2 18 7.5 1.788 1.948 1.788 1.948 tree_to_linear_d 9 7.0 1.919 1.924 1.919 1.924 dbcsr_data_release 507 7.7 1.437 1.446 1.437 1.446 dbcsr_checksum 6 5.0 1.083 1.084 1.108 1.108 dbcsr_data_new 354 7.4 0.993 1.080 0.993 1.080 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=49.372, 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=20.349999999999998, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.64, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.592, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.589, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.632, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.569, 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 0.053 0.053 206.707 206.707 qs_mol_dyn_low 1 2.0 0.004 0.004 205.121 205.157 qs_forces 6 3.8 0.001 0.001 130.636 130.637 qs_energies 6 4.8 0.000 0.000 123.525 123.525 scf_env_do_scf 6 5.8 0.000 0.000 115.941 115.941 scf_env_do_scf_inner_loop 113 6.2 0.005 0.008 107.688 107.689 velocity_verlet 5 3.0 0.003 0.003 96.743 96.792 rebuild_ks_matrix 119 8.1 0.000 0.000 88.566 88.569 qs_ks_build_kohn_sham_matrix 119 9.1 0.019 0.019 88.566 88.568 qs_ks_update_qs_env 119 7.3 0.001 0.001 83.619 83.620 fft_wrap_pw1pw2 2059 12.4 0.042 0.044 71.514 71.692 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 68.614 68.856 qs_vxc_create 119 10.1 0.002 0.002 57.105 57.105 xc_vxc_pw_create 119 11.1 1.527 1.527 57.103 57.103 xc_pw_derive 714 13.1 0.010 0.010 40.084 40.157 qmmm_el_coupling 6 3.8 0.000 0.000 39.202 39.204 qmmm_elec_with_gaussian 6 4.8 0.019 0.019 39.195 39.198 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.552 10.633 38.682 38.771 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 37.229 37.474 pw_gpu_r3dc1d_3d_ps 964 14.0 9.502 9.552 32.778 32.869 qmmm_elec_gaussian_low_G 6 6.8 32.503 32.780 32.503 32.780 qmmm_forces 6 3.8 0.001 0.001 32.542 32.542 qmmm_forces_with_gaussian 6 4.8 0.023 0.023 31.450 32.166 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 30.156 30.872 xc_rho_set_and_dset_create 119 12.1 2.416 2.431 28.498 28.527 xc_pw_divergence 119 12.1 0.005 0.005 26.677 26.725 qmmm_forces_gaussian_low_G 6 6.8 25.205 25.910 25.205 25.910 qs_rho_update_rho_low 119 7.3 0.001 0.001 23.279 23.347 calculate_rho_elec 119 8.3 1.082 1.083 23.278 23.346 mp_alltoall_z22v 2059 16.4 18.003 18.101 18.003 18.101 density_rs2pw 119 9.3 0.007 0.007 17.284 17.354 sum_up_and_integrate 119 10.1 0.002 0.002 14.763 14.803 integrate_v_rspace 119 11.1 0.022 0.022 14.592 14.630 dbcsr_multiply_generic 2598 12.3 0.094 0.095 13.707 13.837 x_to_yz 1095 15.8 2.352 2.371 12.227 12.280 multiply_cannon 2598 13.3 0.213 0.214 12.054 12.109 multiply_cannon_loop 2598 14.3 0.248 0.248 11.583 11.634 potential_pw2rs 119 12.1 0.033 0.033 10.534 10.534 yz_to_x 964 15.0 1.839 1.841 9.967 10.028 qs_ks_ddapc 119 10.1 0.002 0.002 9.411 9.492 multiply_cannon_multrec 5196 15.3 4.027 4.085 9.422 9.466 pw_gpu_sf 1095 15.8 9.220 9.238 9.220 9.238 init_scf_loop 6 6.8 0.000 0.000 8.249 8.249 pw_gpu_fg 964 15.0 8.027 8.122 8.027 8.122 qs_scf_new_mos 113 7.2 0.001 0.001 7.275 7.279 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.274 7.278 ot_scf_mini 113 9.2 0.002 0.002 6.980 6.981 pw_gpu_ffc 1095 15.8 6.665 6.765 6.665 6.765 init_scf_run 6 5.8 0.000 0.000 5.409 5.410 scf_env_initial_rho_setup 6 6.8 0.000 0.000 5.409 5.409 dbcsr_mm_accdrv_process 13992 16.0 0.537 0.538 5.327 5.341 xc_functional_eval 238 13.1 0.003 0.003 5.227 5.250 pw_gpu_cff 964 15.0 5.213 5.228 5.213 5.228 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 4.977 4.978 ot_mini 113 10.2 0.001 0.001 4.969 4.971 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 4.950 4.962 qmmm_forces_with_gaussian_LG 6 7.8 4.950 4.962 4.950 4.962 grid_collocate_task_list 119 9.3 4.865 4.904 4.865 4.904 pw_poisson_solve 125 9.9 0.003 0.003 4.829 4.871 jit_kernel_multiply 24 14.7 4.750 4.766 4.750 4.766 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 4.726 4.759 qmmm_elec_with_gaussian_LG 6 7.8 4.726 4.758 4.726 4.758 pw_derive 1089 13.4 4.178 4.212 4.178 4.212 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=206.707, 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=110.942, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=32.503, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=25.205, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.003, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.552, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.502, yerr=0.0 Summary: Performance test took 44 minutes. Status: OK ---> Removed intermediate container 199a7ccf4f6e ---> 2c7a13111528 Step 45/46 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 3c1f9e727a23 ---> Removed intermediate container 3c1f9e727a23 ---> 2ec34665e366 Step 46/46 : ENTRYPOINT [] ---> Running in f32630723a09 ---> Removed intermediate container f32630723a09 ---> 751c23d5fdb6 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 751c23d5fdb6 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: 2026-04-16 08:17:20+00:00