StartDate: 2026-08-22 06:42:55+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: c905f41986e6dc42f32622955cca93bc3dd371b1 CommitTime: 2026-08-22 08:02:52 +0200 CommitAuthor: Dynamics of Condensed Matter CommitSubject: Parallelize native Skala one-center contractions (#5816) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=c905f41986e6dc42f32622955cca93bc3dd371b1 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 425.7MB 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 02cb0e091e33: Waiting 9c3d619183d2: Waiting 2cd52cbb1ebe: Waiting 6e8af4fd0a07: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 15a17189b2df: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 6e8af4fd0a07: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 7f7602a82106: Verifying Checksum 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: 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 ---> 433bd8f7368f 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 ---> fe54fc8e7ed0 Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 91b4d707469f Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 0df29e3b2248 Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> d7875c09f9ee Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 1ab4d6d9c0e0 Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> e737da9070e4 Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 2bb61eeef4a1 Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> ef3122eb6afd Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> f8647df2bd2d Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 6c244d12e2fb Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> 64d9012fe647 Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> d8ea1321e48a Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 673f70625ff5 Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 84d8fb4e7e6e Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> faa52bd86e5a Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> 042aa1478c67 Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> 4fe36d398853 Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> 6c8b09bc292e Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> df3cf23083c0 Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> bc2426d26119 Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> a6591d9053d5 Step 33/47 : WORKDIR /opt/cp2k ---> Using cache ---> 1e022a8d1212 Step 34/47 : COPY ./src ./src ---> 44a025fbb10f Step 35/47 : COPY ./data ./data ---> 1b7779cc4bd3 Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> 96d669921b52 Step 37/47 : COPY ./cmake ./cmake ---> e392f0c615ab Step 38/47 : COPY ./CMakeLists.txt . ---> 7d8c79e4fe2a Step 39/47 : COPY ./CMakePresets.json . ---> be6476c61957 Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> a0bbde754af7 Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 49d5423c3ca2 ==================== 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 (15.3s) -- Generating done (0.6s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 49d5423c3ca2 ---> 048c4fe4f394 Step 42/47 : COPY ./benchmarks ./benchmarks ---> 31596e8b56b8 Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> 090412a3ecdd Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 81c8af0d567d Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 455d057b5f98 ============== 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 0.032 0.033 109.123 109.123 qs_mol_dyn_low 1 2.0 0.005 0.005 108.650 108.653 qs_forces 11 3.9 0.002 0.002 108.595 108.595 qs_energies 11 4.9 0.002 0.002 96.339 96.341 scf_env_do_scf 11 5.9 0.001 0.001 79.330 79.331 scf_env_do_scf_inner_loop 108 6.5 0.007 0.010 67.385 67.385 velocity_verlet 10 3.0 0.002 0.002 67.288 67.307 rebuild_ks_matrix 119 8.3 0.001 0.001 28.654 28.659 qs_ks_build_kohn_sham_matrix 119 9.3 0.025 0.026 28.653 28.658 dbcsr_multiply_generic 2286 12.5 0.180 0.181 28.075 28.137 qs_ks_update_qs_env 119 7.6 0.002 0.002 26.610 26.614 qs_scf_new_mos 108 7.5 0.001 0.001 23.212 23.226 qs_scf_loop_do_ot 108 8.5 0.001 0.001 23.211 23.225 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.825 22.848 calculate_rho_elec 119 8.7 0.953 0.955 22.824 22.847 ot_scf_mini 108 9.5 0.003 0.004 21.098 21.101 fft_wrap_pw1pw2 1201 11.6 0.027 0.027 17.613 17.613 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 15.100 15.158 sum_up_and_integrate 119 10.3 0.005 0.005 14.935 15.016 integrate_v_rspace 119 11.3 0.375 0.375 14.813 14.894 multiply_cannon 2286 13.5 0.415 0.418 13.976 14.003 multiply_cannon_loop 2286 14.5 0.322 0.325 12.660 12.704 make_m2s 4572 13.5 0.055 0.056 12.208 12.216 ot_mini 108 10.5 0.001 0.001 12.140 12.143 make_images 4572 14.5 1.247 1.273 12.005 12.012 init_scf_loop 11 6.9 0.000 0.001 11.856 11.856 density_rs2pw 119 9.7 0.010 0.010 11.531 11.624 grid_collocate_task_list 119 9.7 10.312 10.388 10.312 10.388 pw_gpu_r3dc1d_3d_ps 606 13.1 2.468 2.474 9.033 9.060 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.002 8.836 9.006 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.708 8.708 pw_gpu_c1dr3d_3d_ps 595 14.2 2.319 2.321 8.547 8.573 prepare_preconditioner 11 7.9 0.000 0.000 8.316 8.323 make_preconditioner 11 8.9 0.000 0.000 8.316 8.323 grid_integrate_task_list 119 12.3 7.598 7.680 7.598 7.680 init_scf_run 11 5.9 0.000 0.000 7.579 7.579 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.578 7.578 qs_ot_get_derivative 108 11.5 0.002 0.002 7.521 7.523 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.107 7.367 hybrid_alltoall_any 4725 16.4 5.277 5.298 7.213 7.249 make_images_data 4572 15.5 0.069 0.069 7.126 7.164 multiply_cannon_multrec 4572 15.5 2.076 2.086 6.923 6.994 potential_pw2rs 119 12.3 0.039 0.039 6.839 6.841 mp_alltoall_z22v 1201 15.6 4.569 4.609 4.569 4.609 ot_diis_step 108 11.5 0.007 0.007 4.593 4.593 build_core_ppl_forces 11 5.9 4.467 4.587 4.467 4.587 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.458 4.534 dbcsr_mm_accdrv_process 9594 16.2 0.550 0.714 4.410 4.481 wfi_extrapolate 11 7.9 0.002 0.002 4.298 4.298 mp_waitall_1 64495 16.9 4.115 4.125 4.115 4.125 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.968 3.970 apply_single 119 13.6 0.001 0.001 3.967 3.970 qs_ot_get_p 119 10.4 0.002 0.002 3.942 3.947 dbcsr_complete_redistribute 329 12.2 1.358 1.394 3.582 3.849 calculate_dm_sparse 119 9.5 0.002 0.002 3.773 3.792 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.763 3.766 jit_kernel_multiply 13 15.9 3.194 3.422 3.194 3.422 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.238 3.239 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.052 3.052 transfer_rs2pw 487 10.6 0.010 0.010 2.859 3.042 multiply_cannon_sync_h2d 4572 15.5 2.977 2.978 2.977 2.978 pw_poisson_solve 119 10.3 0.004 0.004 2.907 2.919 qs_create_task_list 11 7.9 0.000 0.000 2.810 2.892 generate_qs_task_list 11 8.9 1.333 1.356 2.810 2.892 x_to_yz 595 15.2 0.549 0.551 2.810 2.840 yz_to_x 606 14.1 0.508 0.511 2.816 2.822 copy_dbcsr_to_fm 153 11.3 0.005 0.005 2.801 2.810 cp_fm_cholesky_invert 11 10.9 2.798 2.798 2.798 2.798 calculate_first_density_matrix 1 7.0 0.000 0.000 2.776 2.776 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.603 2.603 qs_ot_p2m_diag 50 11.0 0.095 0.096 2.571 2.572 transfer_rs2pw_140 130 11.5 1.632 1.648 2.379 2.558 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.470 2.473 build_core_ppl 11 7.9 2.298 2.343 2.298 2.343 pw_gpu_fg 606 14.1 2.289 2.342 2.289 2.342 dbcsr_special_finalize 6858 15.5 0.048 0.049 2.283 2.307 cp_dbcsr_syevd 50 12.0 0.007 0.007 2.223 2.223 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=109.123, 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=76.9, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.312, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.598, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=5.277, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.569, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.467, 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 0.032 0.033 100.144 100.144 qs_mol_dyn_low 1 2.0 0.005 0.006 99.642 99.645 qs_forces 11 3.9 0.002 0.003 99.588 99.588 qs_energies 11 4.9 0.002 0.002 87.334 87.335 scf_env_do_scf 11 5.9 0.001 0.001 69.643 69.643 velocity_verlet 10 3.0 0.002 0.002 63.077 63.096 scf_env_do_scf_inner_loop 96 6.5 0.006 0.008 57.677 57.677 rebuild_ks_matrix 107 8.3 0.001 0.001 26.118 26.120 qs_ks_build_kohn_sham_matrix 107 9.3 0.023 0.023 26.117 26.119 dbcsr_multiply_generic 1966 12.4 0.159 0.159 25.282 25.315 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.927 23.930 qs_scf_new_mos 96 7.5 0.001 0.001 20.490 20.492 qs_scf_loop_do_ot 96 8.5 0.001 0.001 20.490 20.491 ot_scf_mini 96 9.5 0.003 0.003 18.620 18.622 qs_rho_update_rho_low 107 7.7 0.001 0.001 18.268 18.286 calculate_rho_elec 107 8.7 0.862 0.866 18.268 18.285 fft_wrap_pw1pw2 1081 11.6 0.024 0.025 15.945 15.965 sum_up_and_integrate 107 10.3 0.005 0.005 13.814 13.850 integrate_v_rspace 107 11.3 0.337 0.338 13.703 13.739 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.646 13.675 multiply_cannon 1966 13.4 0.355 0.357 12.741 12.744 init_scf_loop 11 6.9 0.000 0.000 11.874 11.874 multiply_cannon_loop 1966 14.4 0.277 0.280 11.646 11.666 make_m2s 3932 13.4 0.049 0.049 10.868 10.878 ot_mini 96 10.5 0.001 0.001 10.822 10.824 make_images 3932 14.4 1.115 1.128 10.687 10.698 density_rs2pw 107 9.7 0.009 0.010 10.428 10.530 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 9.675 9.676 build_core_hamiltonian_matrix_ 11 4.9 0.002 0.002 8.861 8.978 prepare_preconditioner 11 7.9 0.000 0.000 8.381 8.384 make_preconditioner 11 8.9 0.000 0.000 8.380 8.384 pw_gpu_r3dc1d_3d_ps 546 13.1 2.231 2.240 8.217 8.220 pw_gpu_c1dr3d_3d_ps 535 14.2 2.086 2.097 7.697 7.715 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.139 7.401 init_scf_run 11 5.9 0.000 0.000 7.294 7.294 scf_env_initial_rho_setup 11 6.9 0.001 0.001 7.293 7.293 grid_integrate_task_list 107 12.3 7.167 7.202 7.167 7.202 grid_collocate_task_list 107 9.7 6.947 7.016 6.947 7.016 qs_ot_get_derivative 96 11.5 0.002 0.002 6.785 6.786 multiply_cannon_multrec 3932 15.4 1.825 1.838 6.507 6.563 hybrid_alltoall_any 4079 16.3 4.725 4.732 6.476 6.507 make_images_data 3932 15.4 0.060 0.061 6.335 6.357 potential_pw2rs 107 12.3 0.035 0.036 6.198 6.199 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.747 4.868 build_core_ppl_forces 11 5.9 4.468 4.578 4.468 4.578 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.459 4.494 dbcsr_mm_accdrv_process 8450 16.1 0.849 1.035 4.310 4.385 mp_alltoall_z22v 1081 15.6 4.112 4.161 4.112 4.161 wfi_extrapolate 11 7.9 0.002 0.002 4.057 4.057 dbcsr_complete_redistribute 317 12.2 1.405 1.418 3.777 4.056 ot_diis_step 96 11.5 0.006 0.006 4.015 4.015 qs_create_task_list 11 7.9 0.000 0.000 3.840 3.925 generate_qs_task_list 11 8.9 1.635 1.650 3.839 3.924 mp_waitall_1 55487 16.8 3.614 3.645 3.614 3.645 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.536 3.540 apply_single 107 13.6 0.001 0.001 3.535 3.540 calculate_dm_sparse 107 9.5 0.001 0.001 3.502 3.504 qs_ot_get_p 107 10.4 0.001 0.002 3.443 3.449 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.266 3.266 copy_dbcsr_to_fm 147 11.2 0.005 0.005 3.014 3.033 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.028 3.029 jit_kernel_multiply 12 15.7 2.864 2.976 2.864 2.976 calculate_first_density_matrix 1 7.0 0.000 0.000 2.756 2.757 cp_fm_cholesky_invert 11 10.9 2.721 2.722 2.721 2.722 multiply_cannon_sync_h2d 3932 15.4 2.714 2.716 2.714 2.716 transfer_rs2pw 439 10.6 0.009 0.009 2.559 2.682 pw_poisson_solve 107 10.3 0.003 0.003 2.618 2.620 yz_to_x 546 14.1 0.458 0.460 2.553 2.583 x_to_yz 535 15.2 0.489 0.490 2.507 2.522 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.443 2.446 transfer_dbcsr_to_fm 11 10.9 0.002 0.002 2.355 2.374 build_core_ppl 11 7.9 2.285 2.324 2.285 2.324 qs_ot_get_derivative_taylor 53 13.0 0.003 0.003 2.299 2.301 qs_ot_p2m_diag 44 11.0 0.083 0.084 2.264 2.264 transfer_rs2pw_140 118 11.5 1.481 1.482 2.131 2.252 build_kinetic_matrix_low 22 6.9 2.073 2.082 2.182 2.191 build_overlap_matrix_low 22 6.9 2.053 2.067 2.160 2.174 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.857 2.126 pw_gpu_fg 546 14.1 2.099 2.117 2.099 2.117 dbcsr_special_finalize 5898 15.4 0.042 0.042 2.052 2.058 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=100.144, 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=72.72500000000001, 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=6.947, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.725, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.468, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.112, 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 0.051 256.685 256.685 qs_mol_dyn_low 1 2.0 0.006 0.007 255.859 255.863 qs_forces 11 3.9 0.002 0.002 255.800 255.800 qs_energies 11 4.9 0.001 0.002 221.241 221.242 velocity_verlet 10 3.0 0.002 0.002 201.583 201.604 scf_env_do_scf 11 5.9 0.001 0.002 198.217 198.218 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 172.296 172.296 rebuild_ks_matrix 117 8.5 0.001 0.001 130.697 130.698 qs_ks_build_kohn_sham_matrix 117 9.5 0.026 0.026 130.696 130.697 qs_ks_update_qs_env 120 7.8 0.002 0.002 116.296 116.300 fft_wrap_pw1pw2 2000 12.9 0.053 0.055 72.698 72.785 qs_vxc_create 117 10.5 0.003 0.003 70.032 70.083 xc_vxc_pw_create 117 11.5 1.581 1.582 70.030 70.080 fft_wrap_pw1pw2_200 1298 14.3 0.009 0.009 68.822 68.893 qs_rho_update_rho_low 117 7.9 0.001 0.001 62.946 62.957 calculate_rho_elec 117 8.9 1.356 1.360 62.945 62.956 sum_up_and_integrate 117 10.5 0.006 0.006 45.485 45.558 integrate_v_rspace 117 11.5 0.232 0.232 45.264 45.338 grid_collocate_task_list 117 9.9 42.181 42.291 42.181 42.291 xc_rho_set_and_dset_create 117 12.5 0.966 0.974 41.071 41.146 xc_pw_derive 702 13.5 0.013 0.014 40.492 40.581 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.981 11.048 38.853 38.879 pw_gpu_r3dc1d_3d_ps 947 14.5 9.895 9.905 33.778 33.838 grid_integrate_task_list 117 12.5 33.547 33.625 33.547 33.625 xc_pw_divergence 117 12.5 0.008 0.008 26.948 27.016 init_scf_loop 14 6.8 0.001 0.001 25.850 25.851 mp_alltoall_z22v 2000 16.9 19.988 20.265 19.988 20.265 dbcsr_multiply_generic 2035 12.5 0.172 0.172 20.006 20.081 density_rs2pw 117 9.9 0.011 0.011 19.381 19.500 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.002 19.178 19.295 xc_functional_eval 117 13.5 0.002 0.002 19.071 19.171 pbe_lda_eval 117 14.5 19.069 19.169 19.069 19.169 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 15.242 15.243 qs_scf_new_mos 106 7.8 0.001 0.001 14.842 14.847 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.841 14.847 x_to_yz 1053 16.2 2.708 2.714 13.252 13.398 ot_scf_mini 106 9.8 0.003 0.003 13.341 13.342 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 12.937 12.937 potential_pw2rs 117 12.5 0.062 0.062 11.485 11.489 yz_to_x 947 15.5 1.903 1.911 11.348 11.464 multiply_cannon 2035 13.5 0.375 0.378 9.880 9.887 build_core_ppl_forces 11 5.9 9.744 9.877 9.744 9.877 prepare_preconditioner 14 7.8 0.000 0.000 9.535 9.537 make_preconditioner 14 8.8 0.000 0.000 9.535 9.537 init_scf_run 11 5.9 0.000 0.000 9.520 9.520 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.520 9.520 multiply_cannon_loop 2035 14.5 0.289 0.292 8.692 8.699 pw_gpu_sf 1053 16.2 8.486 8.496 8.486 8.496 make_m2s 4070 13.5 0.055 0.055 8.452 8.458 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 8.346 8.367 make_images 4070 14.5 1.073 1.085 8.246 8.252 ot_mini 106 10.8 0.001 0.001 8.119 8.119 pw_gpu_fg 947 15.5 7.809 7.873 7.809 7.873 wfi_extrapolate 11 7.9 0.002 0.002 7.304 7.304 pw_gpu_ffc 1053 16.2 6.114 6.158 6.114 6.158 build_overlap_matrix_low 22 6.9 5.980 5.986 6.075 6.081 build_kinetic_matrix_low 22 6.9 5.966 5.985 6.062 6.080 qs_ot_get_derivative 106 11.8 0.002 0.002 5.109 5.110 pw_poisson_solve 117 10.5 0.004 0.004 5.045 5.058 transfer_rs2pw 479 10.8 0.011 0.011 4.626 4.766 make_full_single_inverse 14 9.8 0.002 0.003 4.711 4.712 pw_gpu_cff 947 15.5 4.657 4.676 4.657 4.676 multiply_cannon_multrec 4070 15.5 1.767 1.784 4.612 4.647 make_images_data 4070 15.5 0.064 0.064 4.473 4.497 hybrid_alltoall_any 4213 16.4 3.142 3.146 4.445 4.469 pw_derive 1053 13.8 4.303 4.322 4.303 4.322 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.169 4.176 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.978 4.134 transfer_rs2pw_200 128 11.7 2.713 2.725 3.826 3.971 build_core_ppl 11 7.9 3.806 3.844 3.806 3.844 mp_waitall_1 57459 16.9 3.759 3.777 3.759 3.777 transfer_pw2rs 479 13.4 0.008 0.008 3.303 3.307 ot_diis_step 106 11.8 0.006 0.006 2.989 2.989 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.946 2.947 dbcsr_sym_matrix_vector_mult 1269 12.5 0.046 0.046 2.892 2.894 pw_copy 1755 13.0 2.869 2.878 2.869 2.878 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.798 2.801 qs_create_task_list 11 7.9 0.000 0.000 2.767 2.784 generate_qs_task_list 11 8.9 1.548 1.552 2.767 2.784 gev_build_subspace 23 11.5 0.014 0.014 2.717 2.717 dbcsr_complete_redistribute 323 11.8 1.021 1.073 2.442 2.648 transfer_pw2rs_200 128 14.1 1.676 1.685 2.633 2.639 dbcsr_mm_accdrv_process 9388 16.2 0.697 0.701 2.544 2.569 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.564 2.565 apply_single 120 13.8 0.001 0.001 2.564 2.565 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.473 2.477 2.482 2.486 calculate_dm_sparse 117 9.7 0.001 0.001 2.321 2.327 pw_poisson_set 118 11.5 0.007 0.007 2.285 2.297 qs_ot_get_derivative_taylor 89 12.9 0.005 0.005 2.258 2.259 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 2.164 2.166 pw_integral_ab_c1d_c1d_gs 117 11.5 1.919 1.921 1.952 1.958 qs_ot_get_p 120 10.5 0.001 0.002 1.902 1.906 multiply_cannon_sync_h2d 4070 15.5 1.729 1.776 1.729 1.776 dbcsr_special_finalize 6105 15.5 0.040 0.041 1.703 1.709 pw_axpy 1170 12.0 1.690 1.691 1.690 1.691 copy_dbcsr_to_fm 143 10.8 0.005 0.005 1.628 1.690 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.478 1.635 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.620 1.623 cp_fm_cholesky_invert 14 10.8 1.598 1.599 1.598 1.599 dbcsr_merge_single_wm 4070 16.5 0.161 0.161 1.570 1.575 mp_sendrecv_dv 479 12.8 1.362 1.491 1.362 1.491 multiply_cannon_metrocomm1 4070 15.5 0.015 0.015 1.401 1.417 calculate_first_density_matrix 1 7.0 0.000 0.000 1.368 1.368 calculate_rho_core 11 7.9 0.180 0.181 1.343 1.361 dbcsr_dot 1125 12.2 1.256 1.259 1.336 1.340 jit_kernel_multiply 12 15.0 1.294 1.322 1.294 1.322 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 1.074 1.133 dbcsr_sort_data 4070 17.5 1.115 1.118 1.115 1.118 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 1.092 1.093 dbcsr_finalize 4628 13.9 0.069 0.071 1.015 1.071 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.846 0.998 dbcsr_merge_all 4098 15.1 0.196 0.199 0.891 0.946 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.923 0.923 qs_ot_p2m_diag 19 11.0 0.037 0.037 0.911 0.912 dbcsr_copy 7812 13.3 0.222 0.225 0.880 0.903 mp_alltoall_d11v 1899 13.8 0.883 0.901 0.883 0.901 build_core_ppnl_forces 11 5.9 0.880 0.892 0.880 0.892 cp_fm_cholesky_decompose 28 10.5 0.804 0.862 0.804 0.862 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.839 0.841 calculate_ptrace_kp 234 9.5 0.001 0.001 0.838 0.840 grid_create_task_list 11 9.9 0.836 0.838 0.836 0.838 cp_dbcsr_syevd 19 12.0 0.003 0.003 0.779 0.779 fft_wrap_pw1pw2_30 234 13.2 0.002 0.002 0.745 0.756 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.740 0.740 cp_fm_diag_elpa_base 19 14.0 0.729 0.732 0.739 0.740 qs_init_subsys 1 2.0 0.001 0.001 0.724 0.724 qs_env_setup 1 3.0 0.000 0.000 0.715 0.716 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.714 0.716 pw_env_rebuild 1 5.0 0.000 0.000 0.714 0.716 make_images_pack 4070 15.5 0.689 0.690 0.704 0.706 cp_fm_uplo_to_full 47 13.4 0.535 0.696 0.535 0.696 pw_grid_setup 4 6.0 0.000 0.000 0.685 0.687 pw_grid_setup_internal 4 7.0 0.008 0.008 0.673 0.674 transfer_rs2pw_70 117 11.9 0.431 0.432 0.624 0.630 make_basis_sm 14 9.3 0.001 0.001 0.610 0.610 dbcsr_copy_into_existing 22 7.9 0.587 0.607 0.588 0.608 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.605 0.606 acc_transpose_blocks 4070 15.5 0.028 0.028 0.596 0.602 pw_zero 585 13.0 0.560 0.562 0.560 0.562 dbcsr_mm_accdrv_process_sort 9388 17.2 0.553 0.560 0.553 0.560 pw_grid_sort 4 8.0 0.394 0.400 0.535 0.542 transfer_pw2rs_70 117 14.5 0.332 0.332 0.519 0.521 compute_matrix_w 11 5.9 0.000 0.000 0.469 0.472 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.469 0.472 dbcsr_sort_indices 10929 16.5 0.465 0.467 0.465 0.467 parallel_gemm_fm_cosma 96 8.9 0.461 0.462 0.461 0.462 mp_sum_d 3821 11.6 0.407 0.461 0.407 0.461 ot_scf_init 14 7.8 0.002 0.002 0.444 0.447 dbcsr_data_copy_aa2 2343 15.5 0.430 0.446 0.430 0.446 reorthogonalize_vectors 10 9.0 0.000 0.000 0.431 0.432 mp_sum_l 6134 13.5 0.361 0.425 0.361 0.425 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.391 0.394 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.249 0.251 0.376 0.379 dbcsr_desymmetrize_deep 143 11.8 0.096 0.096 0.367 0.369 distribute_tasks 11 9.9 0.366 0.368 0.366 0.368 dbcsr_add_d 1795 13.1 0.004 0.004 0.354 0.356 mp_alltoall_i22 633 13.6 0.210 0.356 0.210 0.356 dbcsr_add_anytype 1795 14.1 0.189 0.192 0.351 0.353 integrate_v_core_rspace 11 7.9 0.075 0.076 0.330 0.337 setup_rec_index_2d 4070 14.5 0.323 0.327 0.323 0.327 pw_scale 468 12.0 0.311 0.314 0.311 0.314 multiply_cannon_multrec_finali 2035 16.5 0.006 0.007 0.301 0.308 dbcsr_mm_multrec_finalize 2035 17.5 0.028 0.029 0.294 0.301 acc_transpose_blocks_kernels 4070 16.5 0.062 0.062 0.281 0.288 calculate_ecore_overlap 22 5.9 0.002 0.002 0.161 0.287 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.280 0.286 pw_multiply_with 117 11.5 0.271 0.273 0.271 0.273 dbcsr_create_new 22975 14.8 0.126 0.127 0.268 0.272 dbcsr_mm_sched_finalize 2035 18.5 0.260 0.265 0.266 0.272 dbcsr_make_untransposed_blocks 2481 13.4 0.257 0.258 0.270 0.271 acc_transpose_blocks_sync 12210 16.5 0.260 0.261 0.260 0.261 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=256.685, 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=130.919, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.181, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.547, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.988, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=19.069, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.981, 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 0.221 0.230 1103.203 1103.203 qs_mol_dyn_low 1 2.0 0.004 0.005 1100.669 1100.672 qs_forces 11 3.9 0.002 0.002 1100.614 1100.614 qs_energies 11 4.9 0.002 0.002 989.948 989.949 scf_env_do_scf 11 5.9 0.001 0.002 948.570 948.571 velocity_verlet 10 3.0 0.002 0.002 877.867 877.886 scf_env_do_scf_inner_loop 106 6.8 0.007 0.011 850.793 850.793 rebuild_ks_matrix 117 8.5 0.001 0.001 803.690 803.693 qs_ks_build_kohn_sham_matrix 117 9.5 0.028 0.028 803.689 803.692 qs_ks_update_qs_env 119 7.8 0.002 0.002 709.318 709.323 qs_vxc_create 117 10.5 0.003 0.003 552.883 552.900 xc_vxc_pw_create 117 11.5 4.989 5.005 552.880 552.897 fft_wrap_pw1pw2 3053 12.6 0.082 0.083 458.830 458.959 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 440.306 440.416 xc_rho_set_and_dset_create 117 12.5 6.352 6.352 416.723 417.020 xc_functional_eval 234 13.5 0.004 0.004 307.705 307.980 libxc_spin_unpolarized_eval 234 14.5 307.694 307.970 307.701 307.976 qs_rho_update_rho_low 117 7.9 0.002 0.002 237.311 237.319 calculate_rho_elec 234 8.9 7.498 7.500 237.309 237.318 pw_gpu_c1dr3d_3d_ps 1521 15.1 129.872 130.010 229.514 229.590 pw_gpu_r3dc1d_3d_ps 1532 14.1 131.857 132.023 229.214 229.266 xc_pw_derive 702 13.5 0.016 0.016 197.511 197.593 sum_up_and_integrate 117 10.5 0.009 0.009 193.828 193.977 integrate_v_rspace 234 11.5 0.459 0.460 192.948 193.099 density_rs2pw 234 9.9 0.026 0.027 175.002 175.302 xc_pw_divergence 117 12.5 0.009 0.009 129.678 129.829 potential_pw2rs 234 12.5 0.293 0.297 103.327 103.332 init_scf_loop 13 6.8 0.001 0.001 97.708 97.708 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 95.203 95.203 grid_integrate_task_list 234 12.5 89.161 89.316 89.161 89.316 mp_alltoall_z22v 3053 16.6 78.101 78.567 78.101 78.567 grid_collocate_task_list 234 9.9 54.675 54.973 54.675 54.973 yz_to_x 1532 15.1 7.805 7.834 48.203 48.454 x_to_yz 1521 16.1 9.731 9.742 47.433 47.666 transfer_rs2pw 947 10.9 0.023 0.023 38.218 38.526 transfer_rs2pw_400 245 11.8 26.990 27.490 33.423 33.684 pw_gpu_fg 1532 15.1 31.599 31.637 31.599 31.637 transfer_pw2rs 947 13.5 0.019 0.019 31.526 31.533 pw_gpu_sf 1521 16.1 31.486 31.507 31.486 31.507 transfer_pw2rs_400 245 14.3 22.086 22.462 27.997 28.033 init_scf_run 11 5.9 0.000 0.000 26.013 26.013 scf_env_initial_rho_setup 11 6.9 0.000 0.001 26.012 26.012 wfi_extrapolate 11 7.9 0.002 0.002 22.137 22.137 pw_gpu_ffc 1521 16.1 20.692 20.694 20.692 20.694 dbcsr_multiply_generic 2100 12.6 0.170 0.172 20.142 20.303 pw_poisson_solve 117 10.5 0.005 0.005 18.644 18.652 pw_gpu_cff 1532 15.1 17.387 17.390 17.387 17.390 build_core_hamiltonian_matrix_ 11 4.9 0.002 0.002 15.244 15.423 qs_scf_new_mos 106 7.8 0.001 0.001 14.882 14.882 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.881 14.881 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 14.818 14.818 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.473 14.479 ot_scf_mini 106 9.8 0.003 0.003 13.385 13.387 pw_derive 1053 13.8 12.830 12.834 12.830 12.834 mp_waitall_1 59747 17.0 9.734 10.003 9.734 10.003 multiply_cannon 2100 13.6 0.367 0.371 9.844 9.850 pw_copy 2223 13.1 9.658 9.675 9.658 9.675 prepare_preconditioner 13 7.8 0.000 0.000 9.155 9.159 make_preconditioner 13 8.8 0.000 0.000 9.155 9.159 pw_integral_ab_c1d_c1d_gs 117 11.5 8.484 8.728 8.976 8.980 multiply_cannon_loop 2100 14.6 0.289 0.289 8.666 8.677 mp_sendrecv_dv 947 12.9 7.815 8.623 7.815 8.623 make_m2s 4200 13.6 0.052 0.052 8.255 8.256 ot_mini 106 10.8 0.001 0.001 8.133 8.136 make_images 4200 14.6 1.067 1.067 8.053 8.054 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.592 7.665 build_core_ppl_forces 11 5.9 7.068 7.264 7.068 7.264 pw_poisson_set 118 11.5 0.008 0.008 7.172 7.179 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 6.792 6.797 pw_axpy 1638 11.7 6.099 6.117 6.099 6.117 calculate_rho_core 11 7.9 0.485 0.486 5.355 5.358 build_overlap_matrix_low 22 6.9 5.149 5.169 5.236 5.257 build_kinetic_matrix_low 22 6.9 5.131 5.163 5.218 5.251 qs_ot_get_derivative 106 11.8 0.002 0.002 5.124 5.128 multiply_cannon_multrec 4200 15.6 1.829 1.839 4.620 4.630 make_full_single_inverse 13 9.8 0.002 0.002 4.453 4.454 hybrid_alltoall_any 4338 16.5 3.048 3.049 4.344 4.347 make_images_data 4200 15.6 0.063 0.064 4.335 4.339 transfer_rs2pw_140 234 11.9 2.910 2.910 4.027 4.076 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.884 4.030 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 3.026 3.031 ot_diis_step 106 11.8 0.006 0.006 2.988 2.988 build_core_ppl 11 7.9 2.871 2.908 2.871 2.908 transfer_pw2rs_140 234 14.5 1.765 1.772 2.848 2.879 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.819 2.819 dbcsr_sym_matrix_vector_mult 1206 12.5 0.043 0.043 2.764 2.765 dbcsr_complete_redistribute 312 11.8 1.076 1.089 2.465 2.624 gev_build_subspace 22 11.5 0.013 0.013 2.605 2.606 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.527 2.528 apply_single 119 13.8 0.001 0.001 2.527 2.527 dbcsr_mm_accdrv_process 9484 16.3 0.523 0.690 2.504 2.525 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.356 2.368 2.364 2.375 qs_ot_get_derivative_taylor 89 12.9 0.005 0.005 2.356 2.359 calculate_dm_sparse 117 9.7 0.001 0.001 2.269 2.271 pw_zero 702 12.6 2.263 2.266 2.263 2.266 qs_init_subsys 1 2.0 0.001 0.001 2.214 2.214 qs_env_setup 1 3.0 0.000 0.000 2.205 2.206 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.205 2.206 pw_env_rebuild 1 5.0 0.000 0.000 2.205 2.206 mp_sum_d 3885 11.5 1.557 2.204 1.557 2.204 pw_grid_setup 4 6.0 0.000 0.000 2.134 2.135 pw_grid_setup_internal 4 7.0 0.022 0.022 2.099 2.100 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 2.085 2.088 qs_create_task_list 11 7.9 0.000 0.000 1.987 2.060 generate_qs_task_list 11 8.9 1.018 1.019 1.986 2.060 qs_ot_get_p 119 10.6 0.001 0.002 1.944 1.947 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.827 1.846 multiply_cannon_sync_h2d 4200 15.6 1.718 1.781 1.718 1.781 pw_grid_sort 4 8.0 1.275 1.281 1.734 1.740 dbcsr_special_finalize 6300 15.6 0.042 0.042 1.670 1.673 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.422 1.570 jit_kernel_multiply 13 15.1 1.420 1.566 1.420 1.566 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.558 1.559 dbcsr_merge_single_wm 4200 16.6 0.156 0.157 1.535 1.537 multiply_cannon_metrocomm1 4200 15.6 0.015 0.015 1.384 1.476 integrate_v_core_rspace 11 7.9 0.166 0.166 1.452 1.454 cp_fm_cholesky_invert 13 10.8 1.440 1.440 1.440 1.440 dbcsr_dot 1134 12.2 1.250 1.253 1.330 1.335 transfer_dbcsr_to_fm 13 10.8 0.002 0.002 1.295 1.308 calculate_first_density_matrix 1 7.0 0.000 0.000 1.293 1.293 pw_scale 585 11.9 1.115 1.118 1.115 1.118 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1103.203, 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=366.5179999999999, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=307.694, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=131.857, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=129.872, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=89.161, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=78.101, 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 0.022 0.024 109.765 109.765 qs_energies 1 2.0 0.000 0.000 109.406 109.409 mp2_main 1 3.0 0.000 0.000 102.118 102.121 mp2_gpw_main 1 4.0 0.000 0.000 100.235 100.237 rpa_ri_compute_en 1 5.0 0.000 0.000 92.156 92.159 rpa_num_int 1 6.0 0.001 0.001 92.147 92.150 dbt_total 2336 9.6 0.023 0.023 73.310 73.310 compute_mat_P_omega 1 7.0 0.002 0.002 73.113 73.114 compute_mat_P_omega_contract 10 8.0 5.721 5.743 72.772 72.793 dbt_contract 787 11.0 0.051 0.052 48.106 48.108 dbt_tas_total 1149 12.2 0.154 0.154 37.164 37.164 dbt_tas_multiply 807 12.1 0.004 0.004 36.424 36.425 dbt_tas_dbm 807 14.1 0.007 0.007 28.428 28.429 dbm_multiply 807 16.1 27.004 27.198 27.004 27.198 dbt_copy 1107 10.7 0.070 0.070 25.572 25.690 compute_mat_P_omega_calc_M_occ 250 9.0 5.746 5.781 25.614 25.614 dbt_tas_mm_1N 524 15.1 0.003 0.003 18.429 18.698 dbt_reshape 594 11.8 7.031 7.159 17.084 17.151 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.985 15.985 compute_QP_energies 1 7.0 0.000 0.000 12.782 12.782 compute_self_energy_cubic_gw 1 8.0 0.135 0.135 12.781 12.781 dbt_tas_reserve_blocks_index 3266 14.3 0.726 0.741 10.854 11.061 dbm_reserve_blocks 3634 15.3 10.427 10.623 10.427 10.623 dbt_crop 1042 12.0 7.247 7.321 9.604 9.706 dbt_reserve_blocks_index 2347 13.0 0.356 0.358 9.012 9.215 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 9.035 9.035 dbt_reserve_blocks_index_array 2289 12.1 0.012 0.013 8.794 8.976 mp_waitall_2 2656 15.9 8.137 8.151 8.137 8.151 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 8.067 8.067 dbt_tas_mm_2 251 15.0 0.003 0.003 7.659 7.659 dbt_communicate_buffer 594 12.8 0.014 0.015 7.391 7.410 scf_env_do_scf 1 3.0 0.000 0.000 6.686 6.686 scf_env_do_scf_inner_loop 17 4.0 0.001 0.002 6.686 6.686 contract_cubic_gw 21 9.0 0.000 0.000 5.999 5.999 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.858 5.886 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.723 5.725 dbcsr_multiply_generic 30 8.1 0.003 0.003 5.008 5.057 multiply_cannon 30 9.1 0.006 0.007 4.800 4.845 multiply_cannon_loop 30 10.1 0.005 0.005 4.743 4.788 dbt_tas_copy 511 11.5 2.638 2.676 4.657 4.685 multiply_cannon_multrec 60 11.1 0.274 0.279 4.120 4.124 dbcsr_mm_accdrv_process 328 12.3 0.024 0.024 3.541 3.561 jit_kernel_multiply 17 11.6 3.510 3.530 3.510 3.530 qs_scf_new_mos 17 5.0 0.000 0.000 3.478 3.513 get_2c_integrals 1 6.0 0.000 0.000 3.174 3.175 trace_sigma_gw 21 9.0 0.395 0.396 2.908 2.908 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.240 0.240 2.565 2.723 mp_sync 8688 11.6 2.688 2.695 2.688 2.695 fft_wrap_pw1pw2 301 10.2 0.006 0.006 2.685 2.692 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.662 2.662 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.630 2.631 rebuild_ks_matrix 17 6.0 0.000 0.000 2.622 2.622 convert_to_new_pgrid 2421 14.1 0.039 0.040 2.473 2.494 build_3c_integrals 5 6.0 1.631 1.662 2.319 2.477 dbm_copy 1614 15.1 2.434 2.455 2.434 2.455 dbt_split_copyback 70 10.6 0.971 0.974 2.395 2.403 compute_2c_integrals 1 7.0 0.000 0.000 2.334 2.334 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=109.765, 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=49.919, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=27.004, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.427, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=8.137, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=7.247, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=7.031, 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 0.026 0.029 209.943 209.943 qs_forces 1 2.0 0.000 0.000 209.430 209.430 rebuild_ks_matrix 7 6.6 0.000 0.000 204.957 204.957 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 204.957 204.957 hfx_ks_matrix 7 8.6 0.000 0.000 200.793 200.803 dbt_total 849 11.0 0.010 0.010 148.278 148.278 hfx_ri_update_ks 7 9.6 0.000 0.000 113.488 113.488 hfx_ri_update_ks_Pmat 7 10.6 23.833 23.986 113.482 113.482 qs_energies 1 3.0 0.000 0.000 108.368 108.368 scf_env_do_scf 1 4.0 0.000 0.000 106.211 106.211 qs_ks_update_qs_env 8 6.0 0.000 0.000 103.943 103.943 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 101.022 101.022 hfx_ri_update_forces 1 7.0 1.190 1.195 87.303 87.312 dbt_contract 207 12.4 0.054 0.054 84.280 84.280 dbt_tas_total 369 13.4 0.086 0.087 68.957 68.957 dbt_tas_multiply 216 13.5 0.001 0.001 65.831 65.832 dbt_copy 423 11.8 0.047 0.048 58.623 59.602 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 56.948 56.948 dbt_tas_dbm 216 15.5 0.002 0.002 51.412 51.412 hfx_ri_forces_Pmat_3c 1 8.0 3.650 3.665 49.765 49.785 init_scf_loop 2 5.0 0.000 0.000 49.262 49.262 dbm_multiply 216 17.5 48.403 48.679 48.403 48.679 dbt_reshape 175 13.2 19.369 19.814 44.935 45.363 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 31.888 31.888 precalc_derivatives 1 8.0 2.104 2.115 31.088 31.088 mp_waitall_2 1022 16.5 23.751 23.961 23.751 23.961 dbt_tas_mm_2 91 16.5 0.001 0.001 21.511 21.511 dbt_communicate_buffer 175 14.2 0.005 0.005 19.525 19.741 dbt_tas_reserve_blocks_index 1323 15.4 1.899 1.899 18.551 19.197 dbt_crop 372 13.7 14.173 14.315 18.276 18.499 dbm_reserve_blocks 1491 16.3 17.311 17.960 17.311 17.960 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 17.815 17.815 build_3c_derivatives 3 9.0 2.758 2.906 16.729 16.730 dbt_tas_mm_3T 77 17.1 0.001 0.001 16.110 16.393 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 16.122 16.122 dbt_reserve_blocks_index 889 14.5 0.690 0.690 15.338 15.695 dbt_reserve_blocks_index_array 859 13.5 0.008 0.008 15.037 15.387 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 14.918 14.918 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.457 11.643 dbt_tas_copy 248 12.5 4.254 4.442 7.916 8.394 mp_sync 2901 12.8 7.145 7.717 7.145 7.717 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.872 5.872 dbt_tas_replicate 168 15.1 2.437 2.445 5.359 5.382 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.004 5.078 5.082 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.865 1.876 4.927 4.939 dbt_tas_communicate_buffer 336 16.2 0.007 0.007 4.248 4.253 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=209.943, 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=77.27600000000001, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=48.403, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=23.833, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=23.751, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=19.369, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=17.311, yerr=0.0 Running RI-MP2_ammonia.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-MP2_ammonia_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.015 110.279 110.279 qs_energies 1 2.0 0.000 0.000 110.063 110.064 mp2_main 1 3.0 0.000 0.000 102.219 102.219 mp2_gpw_main 1 4.0 0.001 0.002 101.752 101.752 mp2_ri_gpw_compute_in 1 5.0 0.608 0.610 55.121 55.125 mp2_ri_gpw_compute_en 1 5.0 0.107 0.107 46.562 46.564 mp2_ri_gpw_compute_in_loop 1 6.0 0.017 0.018 46.221 46.226 mp2_ri_gpw_compute_en_RI_loop 1 6.0 13.097 13.121 43.692 43.694 dbcsr_multiply_generic 2666 8.0 0.187 0.189 25.200 25.215 ao_to_mo_and_store_B_mult_1 1328 7.0 0.017 0.017 24.176 24.192 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.885 0.891 17.382 17.397 local_gemm 1040 8.0 16.497 16.507 16.497 16.507 mp2_eri_3c_integrate_gpw 1328 7.0 0.021 0.021 16.292 16.305 make_m2s 5332 9.0 0.069 0.071 14.914 15.007 make_images 5332 10.0 2.394 2.419 14.707 14.800 hybrid_alltoall_any 6683 11.6 10.265 10.318 10.564 10.622 make_images_data 5332 11.0 0.080 0.082 10.487 10.536 multiply_cannon 2666 9.0 0.454 0.457 9.532 9.643 multiply_cannon_loop 2666 10.0 0.225 0.225 8.243 8.355 get_2c_integrals 1 6.0 0.004 0.004 8.282 8.292 fft_wrap_pw1pw2 26668 10.4 0.155 0.156 7.798 7.921 integrate_v_rspace 1338 8.0 1.113 1.120 7.891 7.902 compute_2c_integrals 1 7.0 0.007 0.008 7.657 7.657 compute_2c_integrals_loop_lm 1 8.0 0.014 0.023 7.425 7.475 mp2_eri_2c_integrate_gpw 1 9.0 2.247 2.256 7.411 7.452 collocate_function 1328 8.0 5.451 5.508 7.290 7.316 scf_env_do_scf 1 3.0 0.000 0.000 6.903 6.904 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.903 6.904 mp2_ri_gpw_compute_en_comm 221 7.0 1.194 1.200 6.322 6.371 mp2_ri_gpw_compute_en_ener 1040 7.0 5.709 5.721 5.709 5.721 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.566 3.583 5.484 5.512 grid_integrate_task_list 1338 9.0 5.373 5.391 5.373 5.391 qs_scf_new_mos 10 5.0 0.000 0.000 5.161 5.166 multiply_cannon_multrec 2676 11.0 2.025 2.376 4.367 4.717 fft_wrap_pw1pw2_20 10647 11.4 0.025 0.025 4.373 4.515 mp_sendrecv_dm3 442 8.0 3.979 4.042 3.979 4.042 pw_gpu_r3dc1d_3d 13282 12.2 3.707 3.809 3.707 3.809 eigensolver 11 5.8 0.002 0.002 3.725 3.727 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.950 2.951 cp_fm_diag_elpa_base 11 7.8 2.851 2.872 2.949 2.949 potential_pw2rs 2666 10.0 0.111 0.113 2.857 2.929 pw_gpu_c1dr3d_3d 13280 12.7 2.767 2.784 2.767 2.784 collocate_single_gaussian 1328 10.0 0.112 0.113 2.440 2.474 replicate_iaK_2intgroup 1 6.0 2.301 2.302 2.449 2.451 fft_wrap_pw1pw2_10 15957 11.5 0.022 0.023 2.421 2.445 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.005 0.005 2.367 2.443 copy_dbcsr_to_fm 1351 8.0 0.038 0.039 2.390 2.401 fill_local_i_aL 884 7.5 2.331 2.372 2.331 2.372 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=110.279, 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=59.26, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=16.497, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="mp2_ri_gpw_compute_en_RI_loop", label="mp2_ri_gpw_compute_en_RI_loop", y=13.097, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=10.265, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="mp2_ri_gpw_compute_en_ener", label="mp2_ri_gpw_compute_en_ener", y=5.709, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="collocate_function", label="collocate_function", y=5.451, 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 0.088 0.090 217.477 217.477 qs_energies 1 2.0 0.000 0.000 216.243 216.244 scf_env_do_scf 1 3.0 0.000 0.000 201.774 201.774 scf_env_do_scf_inner_loop 15 4.0 0.002 0.002 201.774 201.774 qs_ks_update_qs_env 15 5.0 0.000 0.000 108.272 108.326 rebuild_ks_matrix 15 6.0 0.000 0.000 108.057 108.111 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 108.057 108.111 qs_vxc_create 15 8.0 0.058 0.116 64.255 64.314 qs_scf_new_mos 15 5.0 0.001 0.001 60.586 60.676 fft_wrap_pw1pw2 1086 10.0 0.030 0.031 57.130 57.229 calculate_dispersion_nonloc 15 9.0 11.693 11.749 55.215 55.217 eigensolver 15 6.0 0.002 0.002 50.705 50.741 sum_up_and_integrate 15 8.0 0.001 0.001 42.222 42.336 integrate_v_rspace 15 9.0 0.049 0.050 42.196 42.310 grid_integrate_task_list 15 10.0 34.058 34.112 34.058 34.112 cp_fm_diag_elpa 15 7.0 0.000 0.000 30.849 30.854 cp_fm_diag_elpa_base 15 8.0 28.932 29.537 30.842 30.843 qs_rho_update_rho_low 16 5.0 0.000 0.000 30.248 30.249 calculate_rho_elec 16 6.0 0.198 0.198 30.248 30.248 pw_gpu_c1dr3d_3d_ps 585 12.1 5.891 6.000 29.553 29.572 fft_wrap_pw1pw2_150 765 11.0 0.005 0.005 29.090 29.131 pw_gpu_r3dc1d_3d_ps 501 11.9 5.457 6.089 27.540 27.619 cp_fm_cholesky_restore 45 7.0 17.836 18.600 17.836 18.600 grid_collocate_task_list 16 7.0 17.378 17.394 17.378 17.394 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 14.405 14.443 density_rs2pw 16 7.0 0.002 0.002 12.659 12.666 mp_alltoall_z22v 1086 14.0 10.295 11.032 10.295 11.032 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.857 10.857 vdW_energy 15 10.0 10.243 10.261 10.243 10.261 pw_gpu_ffc 585 13.1 9.774 9.798 9.774 9.798 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 9.423 9.486 pw_gpu_cff 501 12.9 9.169 9.212 9.169 9.212 xc_vxc_pw_create 15 9.0 0.195 0.196 8.982 8.984 potential_pw2rs 15 10.0 0.007 0.007 8.089 8.150 pw_gpu_sf 585 13.1 7.319 7.341 7.319 7.341 pw_gpu_fg 501 12.9 7.032 7.059 7.032 7.059 copy_dbcsr_to_fm 16 5.9 0.001 0.001 6.762 6.874 x_to_yz 585 13.1 1.164 1.171 6.533 6.615 yz_to_x 501 12.9 0.894 0.901 5.820 6.460 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 6.186 6.191 dbcsr_complete_redistribute 46 8.3 1.809 1.812 6.063 6.134 build_core_ppnl 1 5.0 5.283 5.311 5.283 5.311 cp_fm_uplo_to_full 30 8.0 3.928 5.254 3.928 5.254 xc_pw_derive 90 11.0 0.002 0.002 5.253 5.254 xc_rho_set_and_dset_create 15 10.0 0.133 0.133 5.163 5.173 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=217.477, 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=107.58000000000001, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.058, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=28.932, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=17.836, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.378, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=11.693, yerr=0.0 Running bench_dftb.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/bench_dftb_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 2.253 2.278 173.934 173.934 qs_energies 1 2.0 0.000 0.000 171.561 171.563 ls_scf 1 3.0 0.000 0.000 163.687 163.687 ls_scf_main 1 4.0 0.001 0.001 151.360 151.362 density_matrix_trs4 5 5.0 0.004 0.004 120.164 120.172 dbcsr_multiply_generic 95 6.2 0.178 0.179 103.938 103.974 multiply_cannon 95 7.2 2.773 3.088 73.745 73.871 multiply_cannon_loop 95 8.2 0.175 0.177 61.304 61.435 multiply_cannon_multrec 190 9.2 46.912 47.067 52.665 52.791 ls_scf_dm_to_ks 5 5.0 0.000 0.000 29.094 29.099 make_m2s 190 7.2 0.016 0.016 25.706 25.706 make_images 190 8.2 5.815 6.017 25.097 25.098 matrix_ls_to_qs 5 6.0 0.000 0.000 19.141 19.142 dbcsr_complete_redistribute 11 7.5 11.831 11.889 16.454 16.500 matrix_decluster 5 7.0 0.000 0.000 14.961 15.002 arnoldi_extremal 6 6.2 0.000 0.000 12.484 12.488 arnoldi_normal_ev 6 7.2 0.005 0.005 12.484 12.488 build_subspace 12 8.2 0.034 0.035 12.238 12.238 qs_ks_update_qs_env 6 6.2 0.000 0.000 12.057 12.063 rebuild_ks_matrix 6 7.2 0.000 0.000 11.631 11.631 build_dftb_ks_matrix 6 8.2 0.001 0.001 11.631 11.631 build_dftb_coulomb 6 9.2 0.897 0.905 11.307 11.307 dbcsr_matrix_vector_mult 310 9.0 0.082 0.085 11.040 11.215 make_images_data 190 9.2 0.008 0.008 10.516 10.812 dbcsr_matrix_vector_mult_local 310 10.0 10.476 10.654 10.480 10.658 ls_scf_init_scf 1 4.0 0.000 0.000 10.498 10.500 hybrid_alltoall_any 201 10.0 6.843 6.931 10.071 10.347 tb_ewald_overlap 6 10.2 10.022 10.107 10.022 10.107 calculate_norms 380 9.2 8.118 8.396 8.118 8.396 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.354 8.359 dbcsr_finalize 277 7.6 0.095 0.096 8.040 8.075 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.808 7.809 matrix_sqrt_Newton_Schulz 1 6.0 0.001 0.001 7.552 7.555 dbcsr_merge_all 247 8.6 1.565 1.624 7.368 7.406 build_qs_neighbor_lists 1 4.0 0.000 0.000 7.169 7.192 build_neighbor_lists_sab_tbe 1 5.0 6.956 6.981 6.956 6.981 setup_rec_index_2d 190 8.2 5.607 5.628 5.607 5.628 dbcsr_copy 443 8.0 0.930 0.970 5.123 5.205 dbcsr_special_finalize 285 9.2 0.006 0.006 5.073 5.080 dbcsr_sort_indices 643 10.1 4.902 4.906 4.902 4.906 dbcsr_mm_accdrv_process 8119 10.0 0.532 0.595 4.650 4.673 dbcsr_add_d 130 6.0 0.001 0.001 4.588 4.637 dbcsr_add_anytype 130 7.0 1.953 1.965 4.587 4.636 dbcsr_dot 66 6.3 4.163 4.171 4.469 4.474 dbcsr_copy_into_existing 5 8.0 4.179 4.221 4.180 4.221 dbcsr_data_new 3509 9.3 3.879 4.164 3.879 4.164 dbcsr_mm_accdrv_process_sort 8119 11.0 4.058 4.078 4.058 4.078 tree_to_linear_d 11 10.5 3.748 3.754 3.748 3.754 mp_waitall_1 2666 10.6 3.544 3.734 3.544 3.734 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=173.934, 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=86.575, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=46.912, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=11.831, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=10.476, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=10.022, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=8.118, 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 0.007 53.826 53.826 lib_test 1 2.0 0.000 0.000 53.808 53.818 dbcsr_run_tests 3 3.0 0.000 0.001 53.806 53.816 test_multiplies_multiproc 3 4.0 0.001 0.001 41.406 41.620 dbcsr_multiply_generic 9 5.0 0.002 0.002 31.932 31.938 multiply_cannon 9 6.0 0.112 0.205 21.027 21.667 multiply_cannon_loop 9 7.0 0.003 0.003 19.477 19.973 multiply_cannon_multrec 18 8.0 10.380 10.922 18.285 18.773 dbcsr_make_random_matrix 9 4.0 8.534 8.562 12.237 12.457 dbcsr_finalize 27 5.7 0.001 0.001 8.144 8.362 dbcsr_merge_all 18 6.5 3.937 3.958 8.025 8.244 dbcsr_mm_accdrv_process 8199 9.0 1.341 1.580 7.707 7.756 dbcsr_redistribute 9 5.0 3.902 3.929 6.533 6.552 make_m2s 18 6.0 0.001 0.001 5.463 5.481 make_images 18 7.0 0.385 0.391 5.425 5.444 dbcsr_mm_accdrv_process_sort 8199 10.0 5.204 5.229 5.204 5.229 make_images_data 18 8.0 0.001 0.001 3.203 3.213 hybrid_alltoall_any 18 9.0 2.643 2.659 3.158 3.168 mp_alltoall_d11v 27 6.0 2.325 2.339 2.325 2.339 dbcsr_data_copy_aa2 18 7.5 1.910 2.088 1.910 2.088 tree_to_linear_d 9 7.0 2.025 2.041 2.025 2.041 dbcsr_data_release 507 7.7 1.547 1.566 1.547 1.566 jit_kernel_multiply 6 10.0 1.163 1.379 1.163 1.379 mp_sum_l 61 4.9 0.744 1.340 0.744 1.340 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.743 1.339 dbcsr_data_new 354 7.4 1.068 1.196 1.068 1.196 dbcsr_checksum 6 5.0 1.094 1.114 1.114 1.114 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=53.826, 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=21.869, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=10.38, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=8.534, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=5.204, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.937, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.902, 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 0.048 0.048 224.623 224.624 qs_mol_dyn_low 1 2.0 0.005 0.005 222.808 222.852 qs_forces 6 3.8 0.001 0.001 136.957 136.957 qs_energies 6 4.8 0.001 0.001 129.168 129.168 scf_env_do_scf 6 5.8 0.001 0.001 121.493 121.493 scf_env_do_scf_inner_loop 113 6.2 0.006 0.009 113.764 113.764 velocity_verlet 5 3.0 0.004 0.004 108.574 108.628 rebuild_ks_matrix 119 8.1 0.001 0.001 93.779 93.779 qs_ks_build_kohn_sham_matrix 119 9.1 0.025 0.026 93.778 93.779 qs_ks_update_qs_env 119 7.3 0.002 0.002 88.539 88.540 fft_wrap_pw1pw2 2059 12.4 0.050 0.053 73.751 73.778 fft_wrap_pw1pw2_150 1321 13.9 0.010 0.010 70.629 70.709 qs_vxc_create 119 10.1 0.002 0.002 59.351 59.353 xc_vxc_pw_create 119 11.1 1.675 1.688 59.348 59.351 qmmm_el_coupling 6 3.8 0.000 0.000 45.918 45.930 qmmm_elec_with_gaussian 6 4.8 0.040 0.041 45.912 45.924 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 44.053 44.126 xc_pw_derive 714 13.1 0.013 0.013 41.262 41.317 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.853 11.037 39.462 39.570 qmmm_elec_gaussian_low_G 6 6.8 38.818 38.901 38.818 38.901 qmmm_forces 6 3.8 0.002 0.002 36.875 36.875 qmmm_forces_with_gaussian 6 4.8 0.052 0.052 35.882 36.105 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 34.286 34.516 pw_gpu_r3dc1d_3d_ps 964 14.0 9.962 10.126 34.224 34.308 xc_rho_set_and_dset_create 119 12.1 2.618 2.623 29.608 29.621 qmmm_forces_gaussian_low_G 6 6.8 28.702 28.944 28.702 28.944 xc_pw_divergence 119 12.1 0.008 0.008 27.629 27.640 qs_rho_update_rho_low 119 7.3 0.001 0.001 24.729 24.989 calculate_rho_elec 119 8.3 1.218 1.221 24.729 24.988 mp_alltoall_z22v 2059 16.4 19.451 20.037 19.451 20.037 density_rs2pw 119 9.3 0.010 0.010 18.317 18.604 sum_up_and_integrate 119 10.1 0.005 0.005 17.009 17.015 integrate_v_rspace 119 11.1 0.023 0.023 16.791 16.797 x_to_yz 1095 15.8 2.498 2.508 13.039 13.355 dbcsr_multiply_generic 2598 12.3 0.125 0.126 12.190 12.398 yz_to_x 964 15.0 1.858 1.870 10.768 11.059 potential_pw2rs 119 12.1 0.036 0.036 11.042 11.043 multiply_cannon 2598 13.3 0.277 0.277 10.305 10.625 multiply_cannon_loop 2598 14.3 0.304 0.306 9.705 10.025 qs_ks_ddapc 119 10.1 0.003 0.003 9.798 9.805 pw_gpu_fg 964 15.0 8.501 8.750 8.501 8.750 pw_gpu_sf 1095 15.8 8.654 8.671 8.654 8.671 init_scf_loop 6 6.8 0.000 0.000 7.725 7.726 qs_scf_new_mos 113 7.2 0.001 0.001 7.623 7.625 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.622 7.623 ot_scf_mini 113 9.2 0.002 0.002 7.313 7.314 multiply_cannon_multrec 5196 15.3 3.223 3.246 7.154 7.181 pw_gpu_ffc 1095 15.8 6.896 6.906 6.896 6.906 xc_functional_eval 238 13.1 0.004 0.004 5.718 5.736 grid_integrate_task_list 119 12.1 5.726 5.733 5.726 5.733 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.584 5.596 qmmm_forces_with_gaussian_LG 6 7.8 5.584 5.596 5.584 5.596 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.276 5.276 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 5.235 5.245 qmmm_elec_with_gaussian_LG 6 7.8 5.235 5.245 5.235 5.245 grid_collocate_task_list 119 9.3 5.151 5.176 5.151 5.176 init_scf_run 6 5.8 0.000 0.000 5.074 5.074 scf_env_initial_rho_setup 6 6.8 0.000 0.000 5.074 5.074 pw_poisson_solve 125 9.9 0.004 0.005 5.046 5.057 ot_mini 113 10.2 0.001 0.001 5.016 5.016 pw_gpu_cff 964 15.0 4.920 4.957 4.920 4.957 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=224.623, 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=116.83699999999999, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=38.818, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=28.702, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.451, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.853, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.962, yerr=0.0 Summary: Performance test took 44 minutes. Status: OK ---> Removed intermediate container 455d057b5f98 ---> d81274078dc6 Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in f770043d3015 ---> Removed intermediate container f770043d3015 ---> 86bc5b08409f Step 47/47 : ENTRYPOINT [] ---> Running in abe6eb31c67c ---> Removed intermediate container abe6eb31c67c ---> 4e17e10308a6 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 4e17e10308a6 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: 2026-08-22 07:51:25+00:00