StartDate: 2026-09-18 09:39:28+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 26ffdda5eaee8dc2f3d8268cb2fd92854b42740a CommitTime: 2026-09-18 02:02:27 +0200 CommitAuthor: Dynamics of Condensed Matter CommitSubject: Add native Chern diagnostics and Gaussian state snapshots (#6046) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=26ffdda5eaee8dc2f3d8268cb2fd92854b42740a 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 428.5MB 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 15a17189b2df: Waiting 02cb0e091e33: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 2cd52cbb1ebe: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 6e8af4fd0a07: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Verifying Checksum 9c3d619183d2: Download complete 7f7602a82106: Verifying Checksum 7f7602a82106: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 6cb9b761b877: Verifying Checksum 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: Verifying Checksum 15a17189b2df: Download complete 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/47 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/47 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/47 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/47 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/47 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/47 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> ae920e0abda3 Step 8/47 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 94839a704e2d Step 9/47 : RUN mkdir scripts ---> Using cache ---> 433a8b0a0499 Step 10/47 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./scripts/ ---> Using cache ---> 86bcd13b275b Step 11/47 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 4b3f40595567 Step 12/47 : RUN ./install_cp2k_toolchain.sh --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --with-libgint=install --with-sirius=install --gpu-ver=V100 --dry-run ---> Using cache ---> 608e4e6feb30 Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 1b07c6bd9e58 Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 5bbe76dad3a0 Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 0ddbcb949fce Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 950b5cf15234 Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 57ceb6f5d8ca Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> e8f102e0077a Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 5de9c1c7ddf7 Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> fadce28ceee6 Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 770a0a39cda4 Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> a79078017754 Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 9c67038831af Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 204c109218cc Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 0880df0dc1c0 Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 4cdd87b4cf6e Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> 299e04c5aa50 Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> fd4d77741611 Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> bb3ef35aaacd Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 97b371597d5a Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> e7cf7f8ea57e Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> c26e5368e35a Step 33/47 : WORKDIR /opt/cp2k ---> Using cache ---> 981a27fa9376 Step 34/47 : COPY ./src ./src ---> 321823f72488 Step 35/47 : COPY ./data ./data ---> 98fefdc35820 Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> 1c6b7e7e810b Step 37/47 : COPY ./cmake ./cmake ---> 4dedf35caf1a Step 38/47 : COPY ./CMakeLists.txt . ---> d3134181589f Step 39/47 : COPY ./CMakePresets.json . ---> 250d8fd83e20 Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 44d84548e050 Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in c636d3ba91b4 ==================== 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 (14.5s) -- Generating done (0.7s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container c636d3ba91b4 ---> 4da5718179b3 Step 42/47 : COPY ./benchmarks ./benchmarks ---> 81153f9595a0 Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> ba7fed0716ad Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 0e4d924fb733 Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in f9f9e5ecb9dd ============== 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 86 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 0.035 0.037 116.529 116.529 qs_mol_dyn_low 1 2.0 0.005 0.005 116.050 116.054 qs_forces 11 3.9 0.003 0.003 115.995 115.995 qs_energies 11 4.9 0.002 0.002 103.761 103.762 scf_env_do_scf 11 5.9 0.001 0.001 86.509 86.509 scf_env_do_scf_inner_loop 108 6.5 0.008 0.011 73.725 73.725 velocity_verlet 10 3.0 0.002 0.002 71.881 71.901 rebuild_ks_matrix 119 8.3 0.001 0.001 31.975 31.988 qs_ks_build_kohn_sham_matrix 119 9.3 0.029 0.029 31.974 31.987 dbcsr_multiply_generic 2286 12.5 0.181 0.182 31.140 31.253 qs_ks_update_qs_env 119 7.6 0.002 0.002 29.680 29.693 qs_scf_new_mos 108 7.5 0.001 0.001 25.147 25.167 qs_scf_loop_do_ot 108 8.5 0.001 0.001 25.146 25.166 qs_rho_update_rho_low 119 7.7 0.001 0.001 24.583 24.596 calculate_rho_elec 119 8.7 0.949 0.952 24.582 24.595 ot_scf_mini 108 9.5 0.004 0.004 22.652 22.660 fft_wrap_pw1pw2 1201 11.6 0.030 0.030 19.887 19.934 fft_wrap_pw1pw2_140 487 12.2 0.004 0.004 17.042 17.096 sum_up_and_integrate 119 10.3 0.006 0.006 16.077 16.200 integrate_v_rspace 119 11.3 0.397 0.400 15.940 16.063 multiply_cannon 2286 13.5 0.443 0.445 14.884 14.899 make_m2s 4572 13.5 0.054 0.055 14.075 14.081 make_images 4572 14.5 1.382 1.392 13.875 13.881 multiply_cannon_loop 2286 14.5 0.299 0.299 13.551 13.580 density_rs2pw 119 9.7 0.011 0.011 13.113 13.259 ot_mini 108 10.5 0.002 0.002 12.731 12.739 init_scf_loop 11 6.9 0.001 0.001 12.680 12.680 grid_collocate_task_list 119 9.7 10.480 10.588 10.480 10.588 pw_gpu_r3dc1d_3d_ps 606 13.1 2.871 2.903 10.216 10.220 pw_gpu_c1dr3d_3d_ps 595 14.2 2.700 2.732 9.632 9.675 prepare_preconditioner 11 7.9 0.000 0.000 8.735 8.741 make_preconditioner 11 8.9 0.000 0.000 8.735 8.740 build_core_hamiltonian_matrix_ 11 4.9 0.002 0.002 8.483 8.618 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.552 8.553 hybrid_alltoall_any 4725 16.4 6.388 6.448 8.503 8.526 make_images_data 4572 15.5 0.066 0.066 8.332 8.360 qs_ot_get_derivative 108 11.5 0.002 0.002 7.932 7.941 grid_integrate_task_list 119 12.3 7.783 7.902 7.783 7.902 init_scf_run 11 5.9 0.000 0.000 7.872 7.872 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.871 7.871 potential_pw2rs 119 12.3 0.045 0.046 7.758 7.760 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.284 7.591 multiply_cannon_multrec 4572 15.5 2.221 2.228 6.810 6.823 mp_alltoall_z22v 1201 15.6 5.209 5.354 5.209 5.354 wfi_extrapolate 11 7.9 0.002 0.002 4.833 4.833 ot_diis_step 108 11.5 0.007 0.008 4.767 4.767 dbcsr_complete_redistribute 329 12.2 1.522 1.526 4.209 4.520 build_core_ppl_forces 11 5.9 4.289 4.390 4.289 4.390 mp_waitall_1 64495 16.9 4.265 4.313 4.265 4.313 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.215 4.262 apply_preconditioner_dbcsr 119 12.6 0.000 0.001 4.070 4.078 apply_single 119 13.6 0.001 0.001 4.070 4.078 dbcsr_mm_accdrv_process 9594 16.2 0.813 0.961 4.058 4.066 multiply_cannon_sync_h2d 4572 15.5 4.021 4.045 4.021 4.045 calculate_dm_sparse 119 9.5 0.002 0.002 4.029 4.042 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.906 3.957 qs_ot_get_p 119 10.4 0.002 0.002 3.943 3.951 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.603 3.605 transfer_rs2pw 487 10.6 0.011 0.012 3.253 3.430 yz_to_x 606 14.1 0.622 0.623 3.271 3.379 pw_poisson_solve 119 10.3 0.004 0.004 3.352 3.353 copy_dbcsr_to_fm 153 11.3 0.005 0.005 3.338 3.348 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.312 3.312 x_to_yz 595 15.2 0.658 0.666 3.218 3.245 qs_create_task_list 11 7.9 0.000 0.001 2.894 2.992 generate_qs_task_list 11 8.9 1.257 1.272 2.894 2.992 transfer_rs2pw_140 130 11.5 1.970 2.002 2.722 2.931 jit_kernel_multiply 12 15.7 2.598 2.738 2.598 2.738 qs_ot_get_derivative_taylor 59 13.0 0.003 0.004 2.708 2.715 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.669 2.678 dbcsr_special_finalize 6858 15.5 0.050 0.050 2.638 2.662 transfer_dbcsr_to_fm 11 10.9 0.001 0.002 2.614 2.620 calculate_first_density_matrix 1 7.0 0.000 0.000 2.532 2.532 dbcsr_merge_single_wm 4572 16.5 0.186 0.192 2.492 2.516 cp_fm_cholesky_invert 11 10.9 2.488 2.488 2.488 2.488 qs_ot_p2m_diag 50 11.0 0.090 0.091 2.469 2.470 copy_fm_to_dbcsr 176 11.2 0.002 0.002 2.120 2.437 pw_gpu_fg 606 14.1 2.339 2.346 2.339 2.346 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=116.529, 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=82.38, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.48, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.783, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=6.388, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=5.209, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.289, 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 0.033 0.034 107.796 107.796 qs_mol_dyn_low 1 2.0 0.005 0.006 107.296 107.299 qs_forces 11 3.9 0.003 0.003 107.240 107.240 qs_energies 11 4.9 0.002 0.002 95.086 95.091 scf_env_do_scf 11 5.9 0.001 0.001 76.720 76.720 velocity_verlet 10 3.0 0.002 0.002 68.207 68.227 scf_env_do_scf_inner_loop 96 6.5 0.007 0.009 63.593 63.593 rebuild_ks_matrix 107 8.3 0.001 0.001 29.138 29.161 qs_ks_build_kohn_sham_matrix 107 9.3 0.026 0.026 29.137 29.160 dbcsr_multiply_generic 1966 12.4 0.157 0.162 28.747 28.812 qs_ks_update_qs_env 107 7.6 0.002 0.002 26.681 26.700 qs_scf_new_mos 96 7.5 0.001 0.001 22.538 22.554 qs_scf_loop_do_ot 96 8.5 0.001 0.001 22.537 22.553 ot_scf_mini 96 9.5 0.004 0.004 20.346 20.357 qs_rho_update_rho_low 107 7.7 0.001 0.001 19.868 19.884 calculate_rho_elec 107 8.7 0.853 0.862 19.867 19.883 fft_wrap_pw1pw2 1081 11.6 0.027 0.028 18.103 18.150 fft_wrap_pw1pw2_140 439 12.2 0.004 0.004 15.574 15.648 sum_up_and_integrate 107 10.3 0.006 0.006 14.827 14.854 integrate_v_rspace 107 11.3 0.365 0.372 14.708 14.735 multiply_cannon 1966 13.4 0.386 0.388 13.805 13.871 make_m2s 3932 13.4 0.048 0.049 13.014 13.178 init_scf_loop 11 6.9 0.001 0.001 13.022 13.022 make_images 3932 14.4 1.274 1.361 12.837 12.999 multiply_cannon_loop 1966 14.4 0.260 0.264 12.527 12.614 density_rs2pw 107 9.7 0.009 0.009 11.877 11.992 ot_mini 96 10.5 0.001 0.001 11.495 11.513 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 9.619 9.619 pw_gpu_r3dc1d_3d_ps 546 13.1 2.667 2.775 9.335 9.351 prepare_preconditioner 11 7.9 0.000 0.000 9.040 9.041 make_preconditioner 11 8.9 0.000 0.000 9.040 9.041 pw_gpu_c1dr3d_3d_ps 535 14.2 2.423 2.463 8.733 8.763 build_core_hamiltonian_matrix_ 11 4.9 0.002 0.002 8.387 8.514 hybrid_alltoall_any 4079 16.3 5.728 5.932 7.917 7.952 init_scf_run 11 5.9 0.000 0.000 7.910 7.910 scf_env_initial_rho_setup 11 6.9 0.001 0.001 7.910 7.910 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.539 7.869 make_images_data 3932 15.4 0.057 0.059 7.711 7.726 grid_integrate_task_list 107 12.3 7.350 7.382 7.350 7.382 grid_collocate_task_list 107 9.7 7.097 7.175 7.097 7.175 qs_ot_get_derivative 96 11.5 0.002 0.002 7.066 7.080 potential_pw2rs 107 12.3 0.042 0.043 6.992 6.995 multiply_cannon_multrec 3932 15.4 1.959 2.016 6.477 6.478 mp_alltoall_z22v 1081 15.6 4.832 5.038 4.832 5.038 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.854 4.985 wfi_extrapolate 11 7.9 0.002 0.002 4.760 4.760 dbcsr_complete_redistribute 317 12.2 1.535 1.544 4.435 4.757 ot_diis_step 96 11.5 0.006 0.006 4.401 4.401 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.274 4.314 mp_waitall_1 55487 16.8 4.081 4.312 4.081 4.312 build_core_ppl_forces 11 5.9 4.209 4.303 4.209 4.303 dbcsr_mm_accdrv_process 8450 16.1 0.957 1.585 4.054 4.097 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.907 3.926 apply_single 107 13.6 0.001 0.001 3.907 3.926 qs_create_task_list 11 7.9 0.000 0.000 3.797 3.899 generate_qs_task_list 11 8.9 1.549 1.566 3.796 3.898 calculate_dm_sparse 107 9.5 0.001 0.001 3.764 3.768 multiply_cannon_sync_h2d 3932 15.4 3.594 3.688 3.594 3.688 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.634 3.635 copy_dbcsr_to_fm 147 11.2 0.005 0.005 3.532 3.550 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.507 3.507 qs_ot_get_p 107 10.4 0.002 0.002 3.440 3.459 jit_kernel_multiply 13 15.6 2.505 3.167 2.505 3.167 yz_to_x 546 14.1 0.559 0.565 3.024 3.164 transfer_rs2pw 439 10.6 0.010 0.010 2.954 3.080 x_to_yz 535 15.2 0.592 0.595 2.959 3.017 pw_poisson_solve 107 10.3 0.003 0.003 2.986 2.990 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.838 2.844 transfer_dbcsr_to_fm 11 10.9 0.002 0.002 2.803 2.821 calculate_first_density_matrix 1 7.0 0.000 0.000 2.660 2.661 transfer_rs2pw_140 118 11.5 1.792 1.820 2.471 2.624 cp_fm_cholesky_invert 11 10.9 2.563 2.563 2.563 2.563 copy_fm_to_dbcsr 170 11.1 0.002 0.002 2.194 2.521 dbcsr_special_finalize 5898 15.4 0.044 0.045 2.406 2.418 qs_ot_get_derivative_taylor 53 13.0 0.003 0.003 2.355 2.360 dbcsr_merge_single_wm 3932 16.4 0.170 0.170 2.277 2.291 build_core_ppl 11 7.9 2.164 2.206 2.164 2.206 qs_ot_p2m_diag 44 11.0 0.080 0.082 2.172 2.174 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=107.796, 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=78.58000000000001, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.35, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=7.097, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=5.728, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.832, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.209, 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 0.053 0.055 274.097 274.097 qs_mol_dyn_low 1 2.0 0.005 0.005 273.247 273.250 qs_forces 11 3.9 0.003 0.003 273.187 273.187 qs_energies 11 4.9 0.002 0.002 238.408 238.409 velocity_verlet 10 3.0 0.002 0.002 215.474 215.495 scf_env_do_scf 11 5.9 0.001 0.002 215.015 215.016 scf_env_do_scf_inner_loop 106 6.8 0.007 0.010 187.392 187.392 rebuild_ks_matrix 117 8.5 0.001 0.001 143.275 143.284 qs_ks_build_kohn_sham_matrix 117 9.5 0.030 0.030 143.274 143.283 qs_ks_update_qs_env 120 7.8 0.002 0.002 127.674 127.682 fft_wrap_pw1pw2 2000 12.9 0.065 0.067 83.901 83.942 fft_wrap_pw1pw2_200 1298 14.3 0.013 0.013 79.545 79.610 qs_vxc_create 117 10.5 0.003 0.003 78.145 78.156 xc_vxc_pw_create 117 11.5 1.667 1.669 78.142 78.152 qs_rho_update_rho_low 117 7.9 0.001 0.001 66.102 66.116 calculate_rho_elec 117 8.9 1.323 1.327 66.101 66.115 sum_up_and_integrate 117 10.5 0.007 0.007 47.320 47.366 integrate_v_rspace 117 11.5 0.250 0.251 47.052 47.098 xc_pw_derive 702 13.5 0.013 0.013 47.021 47.070 pw_gpu_c1dr3d_3d_ps 1053 15.2 12.968 13.060 45.165 45.178 xc_rho_set_and_dset_create 117 12.5 1.298 1.306 44.726 44.748 grid_collocate_task_list 117 9.9 42.300 42.412 42.300 42.412 pw_gpu_r3dc1d_3d_ps 947 14.5 11.811 11.914 38.653 38.710 grid_integrate_task_list 117 12.5 33.567 33.613 33.567 33.613 xc_pw_divergence 117 12.5 0.008 0.008 31.225 31.264 init_scf_loop 14 6.8 0.001 0.001 27.540 27.540 mp_alltoall_z22v 2000 16.9 23.438 23.855 23.438 23.855 dbcsr_multiply_generic 2035 12.5 0.171 0.173 22.902 22.940 density_rs2pw 117 9.9 0.012 0.012 22.431 22.554 xc_functional_eval 117 13.5 0.002 0.002 18.782 18.796 pbe_lda_eval 117 14.5 18.780 18.794 18.780 18.794 build_core_hamiltonian_matrix_ 11 4.9 0.002 0.002 18.036 18.251 qs_scf_new_mos 106 7.8 0.001 0.001 16.944 16.944 qs_scf_loop_do_ot 106 8.8 0.001 0.001 16.942 16.943 x_to_yz 1053 16.2 3.721 3.728 16.406 16.676 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 16.517 16.520 ot_scf_mini 106 9.8 0.004 0.004 15.218 15.221 yz_to_x 947 15.5 2.668 2.683 13.421 13.546 potential_pw2rs 117 12.5 0.074 0.075 13.234 13.235 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 12.741 12.741 multiply_cannon 2035 13.5 0.407 0.409 10.917 10.920 make_m2s 4070 13.5 0.053 0.053 10.102 10.120 init_scf_run 11 5.9 0.000 0.000 10.027 10.027 scf_env_initial_rho_setup 11 6.9 0.000 0.001 10.026 10.026 make_images 4070 14.5 1.140 1.141 9.901 9.920 pw_gpu_sf 1053 16.2 9.742 9.897 9.742 9.897 prepare_preconditioner 14 7.8 0.000 0.000 9.878 9.880 make_preconditioner 14 8.8 0.000 0.000 9.878 9.880 multiply_cannon_loop 2035 14.5 0.271 0.272 9.701 9.737 build_core_ppl_forces 11 5.9 9.136 9.330 9.136 9.330 ot_mini 106 10.8 0.001 0.001 9.237 9.240 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 7.892 7.980 wfi_extrapolate 11 7.9 0.002 0.002 7.867 7.867 pw_gpu_fg 947 15.5 7.713 7.766 7.713 7.766 pw_gpu_ffc 1053 16.2 6.025 6.036 6.025 6.036 pw_poisson_solve 117 10.5 0.004 0.004 5.870 5.880 build_overlap_matrix_low 22 6.9 5.681 5.697 5.793 5.809 hybrid_alltoall_any 4213 16.4 4.278 4.321 5.721 5.745 make_images_data 4070 15.5 0.063 0.063 5.721 5.744 transfer_rs2pw 479 10.8 0.013 0.013 5.506 5.722 pw_gpu_cff 947 15.5 5.634 5.662 5.634 5.662 build_kinetic_matrix_low 22 6.9 5.449 5.467 5.573 5.591 qs_ot_get_derivative 106 11.8 0.002 0.002 5.465 5.468 pw_derive 1053 13.8 5.206 5.221 5.206 5.221 make_full_single_inverse 14 9.8 0.003 0.003 4.864 4.866 transfer_rs2pw_200 128 11.7 3.454 3.491 4.625 4.846 multiply_cannon_multrec 4070 15.5 1.933 1.956 4.730 4.771 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.387 4.425 make_full_inverse_cholesky 14 9.8 0.001 0.001 4.063 4.252 mp_waitall_1 57459 16.9 4.002 4.053 4.002 4.053 transfer_pw2rs 479 13.4 0.008 0.008 3.775 3.778 ot_diis_step 106 11.8 0.007 0.007 3.743 3.743 build_core_ppl 11 7.9 3.590 3.653 3.590 3.653 pw_copy 1755 13.0 3.530 3.535 3.530 3.535 apply_preconditioner_dbcsr 120 12.8 0.000 0.001 3.348 3.352 apply_single 120 13.8 0.001 0.001 3.347 3.351 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 3.187 3.208 transfer_pw2rs_200 128 14.1 2.001 2.009 3.047 3.052 arnoldi_generalized_ev 14 10.8 0.001 0.001 2.959 2.959 dbcsr_complete_redistribute 323 11.8 1.071 1.108 2.695 2.923 dbcsr_sym_matrix_vector_mult 1269 12.5 0.040 0.041 2.901 2.901 qs_create_task_list 11 7.9 0.001 0.001 2.779 2.827 generate_qs_task_list 11 8.9 1.484 1.504 2.778 2.826 pw_poisson_set 118 11.5 0.007 0.007 2.735 2.745 gev_build_subspace 23 11.5 0.013 0.013 2.729 2.729 multiply_cannon_sync_h2d 4070 15.5 2.620 2.627 2.620 2.627 calculate_dm_sparse 117 9.7 0.002 0.002 2.524 2.524 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.470 2.482 2.476 2.489 dbcsr_mm_accdrv_process 9388 16.2 0.825 1.300 2.417 2.437 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.425 2.427 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 2.393 2.395 pw_integral_ab_c1d_c1d_gs 117 11.5 2.105 2.111 2.137 2.138 pw_axpy 1170 12.0 2.126 2.134 2.126 2.134 qs_ot_get_p 120 10.5 0.002 0.002 2.025 2.030 dbcsr_special_finalize 6105 15.5 0.039 0.040 1.899 1.912 copy_dbcsr_to_fm 143 10.8 0.005 0.005 1.840 1.900 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.640 1.830 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.784 1.785 dbcsr_merge_single_wm 4070 16.5 0.161 0.163 1.768 1.782 calculate_rho_core 11 7.9 0.178 0.180 1.536 1.624 mp_sendrecv_dv 479 12.8 1.429 1.609 1.429 1.609 multiply_cannon_metrocomm1 4070 15.5 0.014 0.014 1.452 1.535 cp_fm_cholesky_invert 14 10.8 1.488 1.488 1.488 1.488 jit_kernel_multiply 13 15.1 1.029 1.486 1.029 1.486 dbcsr_dot 1125 12.2 1.346 1.351 1.448 1.449 dbcsr_sort_data 4070 17.5 1.296 1.309 1.296 1.309 calculate_first_density_matrix 1 7.0 0.000 0.000 1.277 1.277 dbcsr_finalize 4628 13.9 0.068 0.068 1.225 1.275 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 1.222 1.271 dbcsr_merge_all 4098 15.1 0.227 0.235 1.101 1.150 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.950 1.140 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 1.101 1.103 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.998 0.999 mp_alltoall_d11v 1899 13.8 0.976 0.993 0.976 0.993 qs_ot_p2m_diag 19 11.0 0.037 0.037 0.941 0.942 grid_create_task_list 11 9.9 0.919 0.931 0.919 0.931 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.913 0.915 calculate_ptrace_kp 234 9.5 0.001 0.001 0.912 0.914 dbcsr_copy 7812 13.3 0.256 0.256 0.889 0.892 mp_sum_d 3821 11.6 0.591 0.886 0.591 0.886 build_core_ppnl_forces 11 5.9 0.859 0.860 0.859 0.860 make_images_pack 4070 15.5 0.827 0.833 0.843 0.849 fft_wrap_pw1pw2_30 234 13.2 0.002 0.002 0.825 0.826 cp_fm_cholesky_decompose 28 10.5 0.768 0.818 0.768 0.818 cp_fm_uplo_to_full 47 13.4 0.619 0.813 0.619 0.813 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.809 0.809 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.769 0.769 cp_fm_diag_elpa_base 19 14.0 0.758 0.760 0.768 0.768 qs_init_subsys 1 2.0 0.001 0.001 0.746 0.746 qs_env_setup 1 3.0 0.000 0.000 0.738 0.738 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.737 0.738 pw_env_rebuild 1 5.0 0.000 0.000 0.737 0.738 pw_grid_setup 4 6.0 0.000 0.000 0.709 0.710 make_basis_sm 14 9.3 0.001 0.001 0.705 0.706 pw_grid_setup_internal 4 7.0 0.008 0.008 0.696 0.696 transfer_rs2pw_70 117 11.9 0.484 0.485 0.683 0.689 pw_zero 585 13.0 0.685 0.687 0.685 0.687 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.632 0.634 dbcsr_data_copy_aa2 2343 15.5 0.564 0.578 0.564 0.578 acc_transpose_blocks 4070 15.5 0.026 0.026 0.568 0.570 dbcsr_copy_into_existing 22 7.9 0.566 0.569 0.567 0.570 calculate_ecore_overlap 22 5.9 0.002 0.002 0.301 0.568 transfer_pw2rs_70 117 14.5 0.376 0.378 0.563 0.567 dbcsr_mm_accdrv_process_sort 9388 17.2 0.563 0.565 0.563 0.565 pw_grid_sort 4 8.0 0.412 0.417 0.554 0.561 compute_matrix_w 11 5.9 0.000 0.000 0.509 0.510 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.509 0.510 reorthogonalize_vectors 10 9.0 0.000 0.000 0.501 0.502 ot_scf_init 14 7.8 0.002 0.002 0.495 0.496 parallel_gemm_fm_cosma 96 8.9 0.492 0.494 0.492 0.494 dbcsr_sort_indices 10929 16.5 0.485 0.485 0.485 0.485 mp_sum_l 6134 13.5 0.421 0.477 0.421 0.477 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.322 0.325 0.475 0.476 dbcsr_desymmetrize_deep 143 11.8 0.120 0.123 0.434 0.435 mp_alltoall_i22 633 13.6 0.244 0.429 0.244 0.429 multiply_cannon_multrec_finali 2035 16.5 0.006 0.006 0.380 0.382 pw_scale 468 12.0 0.379 0.379 0.379 0.379 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.375 0.378 dbcsr_mm_multrec_finalize 2035 17.5 0.028 0.028 0.374 0.376 dbcsr_add_d 1795 13.1 0.004 0.004 0.365 0.366 distribute_tasks 11 9.9 0.355 0.363 0.355 0.363 dbcsr_add_anytype 1795 14.1 0.201 0.203 0.362 0.362 integrate_v_core_rspace 11 7.9 0.075 0.075 0.356 0.360 dbcsr_mm_sched_finalize 2035 18.5 0.340 0.342 0.346 0.348 pw_multiply_with 117 11.5 0.346 0.347 0.346 0.347 setup_rec_index_2d 4070 14.5 0.304 0.312 0.304 0.312 dbcsr_make_untransposed_blocks 2481 13.4 0.271 0.272 0.285 0.285 dbcsr_set 7009 14.0 0.009 0.009 0.284 0.285 tree_to_linear_d 323 14.8 0.258 0.284 0.258 0.284 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.279 0.279 dbcsr_zero 7009 15.0 0.275 0.276 0.275 0.276 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=274.097, 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=143.04399999999998, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.3, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.567, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=23.438, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=18.78, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=12.968, 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 0.247 0.250 1192.387 1192.387 qs_mol_dyn_low 1 2.0 0.005 0.006 1189.772 1189.776 qs_forces 11 3.9 0.003 0.003 1189.715 1189.716 qs_energies 11 4.9 0.002 0.002 1075.018 1075.019 scf_env_do_scf 11 5.9 0.002 0.002 1029.080 1029.081 velocity_verlet 10 3.0 0.002 0.002 948.775 948.794 scf_env_do_scf_inner_loop 106 6.8 0.008 0.012 925.331 925.331 rebuild_ks_matrix 117 8.5 0.001 0.001 851.603 851.603 qs_ks_build_kohn_sham_matrix 117 9.5 0.033 0.033 851.601 851.602 qs_ks_update_qs_env 119 7.8 0.002 0.002 752.574 752.576 qs_vxc_create 117 10.5 0.003 0.003 567.311 567.322 xc_vxc_pw_create 117 11.5 5.484 5.492 567.308 567.318 fft_wrap_pw1pw2 3053 12.6 0.099 0.099 549.730 550.116 fft_wrap_pw1pw2_400 1649 13.9 0.016 0.016 526.635 526.832 xc_rho_set_and_dset_create 117 12.5 8.200 8.226 404.753 404.922 pw_gpu_c1dr3d_3d_ps 1521 15.1 153.822 154.013 278.508 278.723 qs_rho_update_rho_low 117 7.9 0.002 0.002 274.555 274.562 calculate_rho_elec 234 8.9 7.292 7.298 274.553 274.560 xc_functional_eval 234 13.5 0.005 0.005 271.198 271.402 libxc_spin_unpolarized_eval 234 14.5 271.184 271.389 271.192 271.397 pw_gpu_r3dc1d_3d_ps 1532 14.1 154.002 154.170 271.094 271.266 xc_pw_derive 702 13.5 0.017 0.017 236.869 236.972 sum_up_and_integrate 117 10.5 0.011 0.011 213.868 214.269 integrate_v_rspace 234 11.5 0.523 0.524 212.538 212.936 density_rs2pw 234 9.9 0.029 0.029 212.188 212.691 xc_pw_divergence 117 12.5 0.010 0.011 155.323 155.447 potential_pw2rs 234 12.5 0.372 0.378 123.059 123.273 init_scf_loop 13 6.8 0.001 0.001 103.664 103.664 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 99.934 99.934 mp_alltoall_z22v 3053 16.6 89.267 89.574 89.267 89.574 grid_integrate_task_list 234 12.5 88.954 89.567 88.954 89.567 x_to_yz 1521 16.1 13.953 13.987 57.733 58.010 yz_to_x 1532 15.1 11.508 11.521 56.995 57.072 grid_collocate_task_list 234 9.9 54.944 55.424 54.944 55.424 transfer_rs2pw 947 10.9 0.028 0.029 46.139 46.696 pw_gpu_sf 1521 16.1 40.677 40.933 40.677 40.933 transfer_rs2pw_400 245 11.8 33.495 33.517 40.275 40.827 transfer_pw2rs 947 13.5 0.022 0.022 36.829 36.842 pw_gpu_fg 1532 15.1 36.065 36.191 36.065 36.191 transfer_pw2rs_400 245 14.3 26.358 26.466 32.702 32.735 init_scf_run 11 5.9 0.000 0.000 29.911 29.911 scf_env_initial_rho_setup 11 6.9 0.000 0.001 29.910 29.910 pw_gpu_ffc 1521 16.1 26.240 26.245 26.240 26.245 wfi_extrapolate 11 7.9 0.002 0.002 25.772 25.773 dbcsr_multiply_generic 2100 12.6 0.175 0.181 24.487 24.874 pw_gpu_cff 1532 15.1 23.834 23.885 23.834 23.885 pw_poisson_solve 117 10.5 0.006 0.006 23.497 23.501 fft_wrap_pw1pw2_140 468 13.2 0.005 0.005 18.378 18.634 qs_scf_new_mos 106 7.8 0.001 0.001 17.634 17.641 qs_scf_loop_do_ot 106 8.8 0.001 0.001 17.633 17.640 pw_derive 1053 13.8 17.454 17.477 17.454 17.477 ot_scf_mini 106 9.8 0.004 0.004 15.842 15.845 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 15.392 15.393 build_core_hamiltonian_matrix_ 11 4.9 0.002 0.002 14.539 14.754 pw_copy 2223 13.1 14.012 14.019 14.012 14.019 multiply_cannon 2100 13.6 0.406 0.416 11.576 11.589 mp_waitall_1 59747 17.0 10.437 10.519 10.437 10.519 make_m2s 4200 13.6 0.052 0.052 10.465 10.475 multiply_cannon_loop 2100 14.6 0.279 0.283 10.348 10.363 make_images 4200 14.6 1.178 1.186 10.264 10.276 pw_integral_ab_c1d_c1d_gs 117 11.5 9.869 9.877 10.059 10.070 pw_poisson_set 118 11.5 0.010 0.010 9.809 9.814 prepare_preconditioner 13 7.8 0.000 0.000 9.721 9.723 make_preconditioner 13 8.8 0.000 0.000 9.720 9.723 ot_mini 106 10.8 0.002 0.002 9.611 9.612 pw_axpy 1638 11.7 9.490 9.507 9.490 9.507 mp_sendrecv_dv 947 12.9 8.241 8.772 8.241 8.772 qs_env_update_s_mstruct 11 6.9 0.000 0.000 8.500 8.503 build_core_ppl_forces 11 5.9 6.710 6.888 6.710 6.888 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 6.466 6.531 calculate_rho_core 11 7.9 0.471 0.472 6.212 6.277 hybrid_alltoall_any 4338 16.5 4.495 4.511 5.971 5.978 make_images_data 4200 15.6 0.064 0.064 5.942 5.949 qs_ot_get_derivative 106 11.8 0.002 0.002 5.659 5.660 build_overlap_matrix_low 22 6.9 4.925 4.925 5.028 5.029 transfer_rs2pw_140 234 11.9 3.805 3.860 4.955 5.016 multiply_cannon_multrec 4200 15.6 2.192 2.204 4.960 4.973 build_kinetic_matrix_low 22 6.9 4.750 4.759 4.868 4.876 make_full_single_inverse 13 9.8 0.003 0.003 4.682 4.683 make_full_inverse_cholesky 13 9.8 0.001 0.001 4.059 4.239 ot_diis_step 106 11.8 0.007 0.007 3.925 3.925 fft_wrap_pw1pw2_50 468 13.2 0.004 0.005 3.557 3.617 apply_preconditioner_dbcsr 119 12.8 0.001 0.001 3.518 3.520 apply_single 119 13.8 0.001 0.001 3.517 3.519 transfer_pw2rs_140 234 14.5 2.201 2.219 3.363 3.388 pw_zero 702 12.6 3.084 3.094 3.084 3.094 multiply_cannon_sync_h2d 4200 15.6 3.056 3.064 3.056 3.064 dbcsr_complete_redistribute 312 11.8 1.168 1.180 2.824 3.014 arnoldi_generalized_ev 13 10.8 0.000 0.001 2.827 2.828 build_core_ppl 11 7.9 2.724 2.773 2.724 2.773 dbcsr_sym_matrix_vector_mult 1206 12.5 0.039 0.039 2.765 2.767 gev_build_subspace 22 11.5 0.013 0.013 2.587 2.587 qs_ot_get_derivative_taylor 89 12.9 0.005 0.005 2.581 2.581 calculate_dm_sparse 117 9.7 0.002 0.002 2.559 2.565 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 2.473 2.474 dbcsr_mm_accdrv_process 9484 16.3 0.504 0.653 2.380 2.380 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.364 2.373 2.370 2.379 qs_init_subsys 1 2.0 0.001 0.001 2.274 2.274 qs_env_setup 1 3.0 0.000 0.000 2.264 2.265 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.264 2.264 pw_env_rebuild 1 5.0 0.000 0.000 2.264 2.264 pw_grid_setup 4 6.0 0.000 0.000 2.191 2.192 pw_grid_setup_internal 4 7.0 0.021 0.021 2.158 2.158 copy_dbcsr_to_fm 138 10.8 0.005 0.005 2.052 2.075 qs_create_task_list 11 7.9 0.001 0.001 1.982 2.060 generate_qs_task_list 11 8.9 0.962 0.973 1.982 2.059 qs_ot_get_p 119 10.6 0.002 0.002 2.043 2.043 dbcsr_special_finalize 6300 15.6 0.041 0.041 1.977 1.980 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.870 1.873 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.667 1.847 dbcsr_merge_single_wm 4200 16.6 0.163 0.165 1.844 1.846 pw_grid_sort 4 8.0 1.316 1.319 1.774 1.781 integrate_v_core_rspace 11 7.9 0.170 0.171 1.638 1.642 pw_scale 585 11.9 1.612 1.614 1.612 1.614 transfer_dbcsr_to_fm 13 10.8 0.002 0.002 1.439 1.454 jit_kernel_multiply 13 15.1 1.303 1.452 1.303 1.452 dbcsr_dot 1134 12.2 1.347 1.355 1.435 1.441 multiply_cannon_metrocomm1 4200 15.6 0.014 0.014 1.422 1.425 cp_fm_cholesky_invert 13 10.8 1.403 1.403 1.403 1.403 dbcsr_sort_data 4200 17.6 1.372 1.373 1.372 1.373 mp_sum_l 6329 13.5 0.942 1.340 0.942 1.340 mp_sum_d 3883 11.6 1.049 1.326 1.049 1.326 dbcsr_finalize 4788 14.0 0.071 0.072 1.283 1.291 calculate_first_density_matrix 1 7.0 0.000 0.000 1.240 1.240 pw_multiply_with 117 11.5 1.195 1.199 1.195 1.199 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1192.387, 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=435.1579999999999, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=271.184, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=154.002, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=153.822, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=89.267, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.954, yerr=0.0 Running ZnO.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/ZnO_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.045 0.047 1060.656 1060.656 qs_energies 1 2.0 0.001 0.001 1059.022 1059.047 scf_env_do_scf 1 3.0 0.000 0.000 1025.223 1025.223 scf_env_do_scf_inner_loop 10 4.0 0.005 0.005 1025.223 1025.223 qs_scf_new_mos_kp 10 5.0 0.000 0.000 1022.322 1022.389 do_general_diag_kp 10 6.0 0.400 0.404 1022.321 1022.389 kpoint_operator_start 90000 7.0 0.472 0.476 715.339 715.419 kpoint_operator_launch 180000 8.0 0.693 0.726 714.806 714.883 kpoint_operator_densify 180000 9.0 1.741 1.767 676.641 678.087 rskp_transform 189000 9.7 445.543 526.263 445.543 526.263 dbcsr_desymmetrize_deep 756000 10.2 14.349 14.628 153.586 234.251 mp_alltoall_i22 1314000 11.2 110.085 203.241 110.085 203.241 kpoint_density_transform 10 7.0 0.861 0.884 146.065 146.093 dbcsr_complete_redistribute 558000 10.2 29.492 30.888 127.045 138.780 copy_dbcsr_to_fm 378000 9.7 4.345 4.404 133.638 135.058 cp_cfm_geeig 45000 7.0 0.461 0.472 103.915 104.043 cp_cfm_heevd 45000 8.0 0.085 0.086 78.595 78.793 cp_cfm_heevd_base 45000 9.0 78.510 78.709 78.510 78.709 transform_dmat 90000 8.0 63.887 76.196 63.887 76.196 copy_fm_to_dbcsr 180000 8.0 1.078 1.088 54.309 66.893 cp_fm_start_copy_general 558000 8.5 20.922 23.490 60.676 62.276 kpoint_density_matrices 10 7.0 0.522 0.539 38.748 38.784 parallel_gemm_fm_cosma 180000 8.0 38.011 38.020 38.011 38.020 dbcsr_finalize 1321252 11.2 5.625 5.629 32.711 33.330 mp_alltoall_d11v 3942000 11.8 32.133 33.199 32.133 33.199 wfs_update 1 3.0 0.224 0.225 32.644 32.669 mp_bcast_iv 2232001 9.5 14.798 27.338 14.798 27.338 hybrid_alltoall_any 756000 11.2 2.786 2.813 20.986 21.813 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="ZnO", label="ZnO", y=1060.656, yerr=0.0 Plot: name="ZnO_timings_6cpu_1gpu", title="Timings of ZnO with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="rest", label="rest", y=324.6199999999999, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="rskp_transform", label="rskp_transform", y=445.543, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="mp_alltoall_i22", label="mp_alltoall_i22", y=110.085, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="cp_cfm_heevd_base", label="cp_cfm_heevd_base", y=78.51, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="transform_dmat", label="transform_dmat", y=63.887, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="parallel_gemm_fm_cosma", label="parallel_gemm_fm_cosma", y=38.011, 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 0.024 0.026 123.135 123.135 qs_energies 1 2.0 0.000 0.000 122.760 122.762 mp2_main 1 3.0 0.000 0.000 115.400 115.402 mp2_gpw_main 1 4.0 0.000 0.000 113.610 113.612 rpa_ri_compute_en 1 5.0 0.000 0.000 105.431 105.432 rpa_num_int 1 6.0 0.001 0.001 105.420 105.421 dbt_total 2336 9.6 0.028 0.029 83.976 83.977 compute_mat_P_omega 1 7.0 0.002 0.002 82.564 82.566 compute_mat_P_omega_contract 10 8.0 6.008 6.066 82.150 82.165 dbt_contract 787 11.0 0.058 0.058 54.372 54.375 dbt_tas_total 1149 12.2 0.192 0.194 42.516 42.516 dbt_tas_multiply 807 12.1 0.004 0.004 41.752 41.753 dbt_tas_dbm 807 14.1 0.008 0.008 31.518 31.518 dbt_copy 1107 10.7 0.100 0.100 29.816 30.190 dbm_multiply 807 16.1 29.825 30.116 29.825 30.116 compute_mat_P_omega_calc_M_occ 250 9.0 6.085 6.177 28.985 28.985 dbt_tas_mm_1N 524 15.1 0.004 0.004 20.184 20.458 dbt_reshape 594 11.8 7.637 7.808 19.095 19.181 compute_mat_P_omega_calc_M_vir 250 9.0 0.002 0.002 17.713 17.713 compute_QP_energies 1 7.0 0.000 0.000 15.650 15.650 compute_self_energy_cubic_gw 1 8.0 0.136 0.138 15.649 15.649 dbt_tas_reserve_blocks_index 3266 14.3 0.698 0.701 14.275 14.391 dbm_reserve_blocks 3634 15.3 13.912 14.025 13.912 14.025 dbt_reserve_blocks_index 2347 13.0 0.357 0.366 11.561 11.607 dbt_reserve_blocks_index_array 2289 12.1 0.015 0.015 11.292 11.365 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.002 10.466 10.466 dbt_crop 1042 12.0 7.340 7.449 10.273 10.407 mp_waitall_2 2656 15.9 9.205 9.213 9.205 9.213 dbt_tas_mm_2 251 15.0 0.004 0.004 8.627 8.627 dbt_communicate_buffer 594 12.8 0.016 0.017 8.304 8.333 mp2_ri_gpw_compute_in 1 5.0 0.002 0.002 8.167 8.167 contract_cubic_gw 21 9.0 0.000 0.000 7.135 7.135 scf_env_do_scf 1 3.0 0.000 0.000 6.739 6.739 scf_env_do_scf_inner_loop 17 4.0 0.001 0.002 6.739 6.739 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 6.512 6.538 dbt_tas_copy 511 11.5 3.255 3.410 6.126 6.348 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 6.188 6.211 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.857 4.904 multiply_cannon 30 9.1 0.014 0.018 4.592 4.634 multiply_cannon_loop 30 10.1 0.005 0.005 4.522 4.566 mp_sync 8688 11.6 3.521 4.324 3.521 4.324 multiply_cannon_multrec 60 11.1 0.257 0.259 3.883 3.891 convert_to_new_pgrid 2421 14.1 0.046 0.046 3.492 3.538 dbm_copy 1614 15.1 3.447 3.492 3.447 3.492 qs_scf_new_mos 17 5.0 0.001 0.001 3.334 3.366 trace_sigma_gw 21 9.0 0.489 0.546 3.349 3.349 dbcsr_mm_accdrv_process 328 12.3 0.024 0.024 3.308 3.308 jit_kernel_multiply 17 11.6 3.277 3.277 3.277 3.277 get_2c_integrals 1 6.0 0.000 0.000 3.066 3.066 dbt_split_copyback 70 10.6 1.191 1.274 2.933 3.000 dbt_tas_reserve_blocks_templat 551 12.6 0.074 0.074 2.937 2.999 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.247 0.248 2.800 2.948 fft_wrap_pw1pw2 301 10.2 0.007 0.007 2.837 2.839 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.826 2.827 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.790 2.792 rebuild_ks_matrix 17 6.0 0.000 0.000 2.782 2.784 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=123.135, 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=55.21600000000001, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=29.825, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=13.912, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=9.205, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=7.637, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=7.34, yerr=0.0 Running RI-HFX_H2O-32.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-HFX_H2O-32_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.029 0.030 222.975 222.975 qs_forces 1 2.0 0.000 0.000 222.460 222.460 rebuild_ks_matrix 7 6.6 0.000 0.000 218.058 218.058 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 218.058 218.058 hfx_ks_matrix 7 8.6 0.000 0.000 213.558 213.558 dbt_total 849 11.0 0.012 0.013 158.904 158.904 hfx_ri_update_ks 7 9.6 0.000 0.000 125.499 125.499 hfx_ri_update_ks_Pmat 7 10.6 25.287 25.457 125.493 125.493 qs_energies 1 3.0 0.000 0.000 120.264 120.264 scf_env_do_scf 1 4.0 0.000 0.000 118.202 118.202 qs_ks_update_qs_env 8 6.0 0.000 0.000 115.910 115.910 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 102.156 102.156 dbt_contract 207 12.4 0.075 0.076 90.874 90.875 hfx_ri_update_forces 1 7.0 1.188 1.195 88.056 88.057 dbt_tas_total 369 13.4 0.107 0.108 74.081 74.081 dbt_tas_multiply 216 13.5 0.002 0.002 71.073 71.074 scf_env_do_scf_inner_loop 6 5.0 0.001 0.001 64.238 64.238 dbt_copy 423 11.8 0.070 0.071 63.161 63.804 dbt_tas_dbm 216 15.5 0.002 0.002 55.730 55.730 init_scf_loop 2 5.0 0.000 0.000 53.962 53.962 dbm_multiply 216 17.5 52.507 52.551 52.507 52.551 hfx_ri_forces_Pmat_3c 1 8.0 3.709 3.715 51.824 51.827 dbt_reshape 175 13.2 21.429 21.557 48.275 48.631 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 34.684 34.684 precalc_derivatives 1 8.0 1.987 1.997 29.625 29.625 mp_waitall_2 1022 16.5 24.594 24.602 24.594 24.602 dbt_tas_mm_2 91 16.5 0.002 0.002 23.294 23.294 dbt_tas_reserve_blocks_index 1323 15.4 1.790 1.794 20.863 21.478 dbt_communicate_buffer 175 14.2 0.006 0.006 20.378 20.408 dbm_reserve_blocks 1491 16.3 19.740 20.356 19.740 20.356 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 19.872 19.872 dbt_crop 372 13.7 14.794 14.827 19.341 19.380 dbt_tas_mm_3T 77 17.1 0.001 0.001 17.969 18.223 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 17.962 17.962 dbt_reserve_blocks_index 889 14.5 0.669 0.670 16.869 17.304 dbt_reserve_blocks_index_array 859 13.5 0.010 0.010 16.548 16.973 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 16.534 16.534 build_3c_derivatives 3 9.0 2.555 2.583 16.074 16.075 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.937 12.058 dbt_tas_copy 248 12.5 5.033 5.077 9.443 9.667 mp_sync 2901 12.8 6.996 7.592 6.996 7.592 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 6.059 6.059 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 2.097 2.106 5.770 5.779 dbt_tas_replicate 168 15.1 2.466 2.474 5.555 5.621 hfx_ri_pre_scf_calc_tensors 1 14.0 0.004 0.004 5.196 5.201 hfx_ri_pre_scf_Pmat_RIx3C 9 13.0 0.000 0.000 4.885 4.904 dbt_tas_reserve_blocks_templat 266 13.6 0.113 0.115 4.471 4.654 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=222.975, 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=79.418, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=52.507, 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=25.287, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=24.594, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=21.429, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=19.74, 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 0.016 0.017 121.576 121.576 qs_energies 1 2.0 0.000 0.000 121.355 121.355 mp2_main 1 3.0 0.000 0.001 113.505 113.506 mp2_gpw_main 1 4.0 0.002 0.002 113.019 113.019 mp2_ri_gpw_compute_in 1 5.0 0.627 0.635 58.391 58.421 mp2_ri_gpw_compute_en 1 5.0 0.119 0.120 54.556 54.585 mp2_ri_gpw_compute_en_RI_loop 1 6.0 17.918 18.090 51.508 51.510 mp2_ri_gpw_compute_in_loop 1 6.0 0.018 0.019 49.552 49.575 dbcsr_multiply_generic 2666 8.0 0.205 0.211 25.663 25.885 ao_to_mo_and_store_B_mult_1 1328 7.0 0.019 0.019 24.655 24.877 mp2_ri_gpw_compute_en_expansio 1040 7.0 1.050 1.053 18.745 18.853 local_gemm 1040 8.0 17.695 17.807 17.695 17.807 mp2_eri_3c_integrate_gpw 1328 7.0 0.024 0.024 17.034 17.117 make_m2s 5332 9.0 0.072 0.073 14.450 14.576 make_images 5332 10.0 2.516 2.556 14.226 14.348 multiply_cannon 2666 9.0 0.515 0.515 10.409 10.497 hybrid_alltoall_any 6683 11.6 9.553 9.597 9.882 9.900 make_images_data 5332 11.0 0.084 0.085 9.794 9.837 multiply_cannon_loop 2666 10.0 0.229 0.229 9.014 9.088 fft_wrap_pw1pw2 26668 10.4 0.160 0.176 8.127 8.242 integrate_v_rspace 1338 8.0 1.118 1.136 8.236 8.240 get_2c_integrals 1 6.0 0.005 0.007 8.203 8.211 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 5.499 5.596 7.596 7.707 collocate_function 1328 8.0 5.364 5.445 7.507 7.601 mp2_ri_gpw_compute_en_comm 221 7.0 1.632 1.645 7.307 7.586 compute_2c_integrals 1 7.0 0.008 0.009 7.573 7.574 compute_2c_integrals_loop_lm 1 8.0 0.015 0.025 7.226 7.361 mp2_eri_2c_integrate_gpw 1 9.0 2.211 2.268 7.211 7.357 scf_env_do_scf 1 3.0 0.000 0.000 6.917 6.919 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.917 6.919 mp2_ri_gpw_compute_en_ener 1040 7.0 6.191 6.198 6.191 6.198 grid_integrate_task_list 1338 9.0 5.582 5.615 5.582 5.615 qs_scf_new_mos 10 5.0 0.000 0.000 5.127 5.130 fft_wrap_pw1pw2_20 10647 11.4 0.026 0.027 4.762 4.893 mp_sendrecv_dm3 442 8.0 4.427 4.694 4.427 4.694 multiply_cannon_multrec 2676 11.0 1.805 1.865 4.056 4.123 pw_gpu_r3dc1d_3d 13282 12.2 3.972 4.077 3.972 4.077 eigensolver 11 5.8 0.002 0.002 3.681 3.686 potential_pw2rs 2666 10.0 0.116 0.121 2.971 3.060 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.914 2.915 cp_fm_diag_elpa_base 11 7.8 2.814 2.836 2.913 2.913 pw_gpu_c1dr3d_3d 13280 12.7 2.823 2.850 2.823 2.850 copy_dbcsr_to_fm 1351 8.0 0.042 0.043 2.586 2.606 fill_local_i_aL 884 7.5 2.595 2.600 2.595 2.600 replicate_iaK_2intgroup 1 6.0 2.440 2.446 2.565 2.573 multiply_cannon_sync_h2d 2676 11.0 2.536 2.536 2.536 2.536 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=121.576, 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=64.637, 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=17.918, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=17.695, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=9.553, 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=6.191, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.582, 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 0.101 0.105 199.420 199.420 qs_energies 1 2.0 0.000 0.000 198.171 198.172 scf_env_do_scf 1 3.0 0.000 0.000 183.771 183.771 scf_env_do_scf_inner_loop 15 4.0 0.002 0.002 183.771 183.771 qs_ks_update_qs_env 15 5.0 0.000 0.000 89.731 89.745 rebuild_ks_matrix 15 6.0 0.000 0.000 89.492 89.506 qs_ks_build_kohn_sham_matrix 15 7.0 0.004 0.004 89.492 89.506 qs_scf_new_mos 15 5.0 0.001 0.001 61.109 61.126 fft_wrap_pw1pw2 1056 10.6 0.035 0.036 57.559 57.630 eigensolver 15 6.0 0.003 0.003 50.095 50.163 qs_vxc_create 15 8.0 0.145 0.155 45.531 45.542 sum_up_and_integrate 15 8.0 0.001 0.001 42.239 42.243 integrate_v_rspace 15 9.0 0.053 0.054 42.210 42.214 calculate_dispersion_nonloc 15 9.0 1.392 1.449 36.046 36.047 grid_integrate_task_list 15 10.0 34.338 34.351 34.338 34.351 cp_fm_diag_elpa 15 7.0 0.000 0.000 30.198 30.204 cp_fm_diag_elpa_base 15 8.0 28.136 28.718 30.190 30.191 fft_wrap_pw1pw2_150 735 11.8 0.006 0.006 30.045 30.095 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.844 29.845 calculate_rho_elec 16 6.0 0.191 0.192 29.844 29.845 pw_gpu_c1dr3d_3d_ps 555 12.6 5.933 5.974 29.726 29.730 pw_gpu_r3dc1d_3d_ps 501 12.5 5.565 5.701 27.790 27.865 cp_fm_cholesky_restore 45 7.0 17.763 18.515 17.763 18.515 grid_collocate_task_list 16 7.0 17.496 17.501 17.496 17.501 fft_wrap_pw1pw2_200 197 11.3 0.002 0.002 14.427 14.449 vdW_theta_forward 15 10.0 0.638 0.645 13.467 13.516 density_rs2pw 16 7.0 0.002 0.002 12.143 12.158 vdW_theta_inverse 15 10.0 0.431 0.433 10.934 10.942 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.824 10.824 mp_alltoall_z22v 1056 14.6 10.240 10.331 10.240 10.331 pw_gpu_ffc 555 13.6 9.463 9.506 9.463 9.506 pw_gpu_cff 501 13.5 9.421 9.486 9.421 9.486 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 9.357 9.435 xc_vxc_pw_create 15 9.0 0.193 0.194 9.340 9.341 potential_pw2rs 15 10.0 0.008 0.008 7.819 7.828 pw_gpu_sf 555 13.6 7.689 7.706 7.689 7.706 copy_dbcsr_to_fm 16 5.9 0.001 0.001 7.574 7.624 pw_gpu_fg 501 13.5 7.135 7.196 7.135 7.196 x_to_yz 555 13.6 1.036 1.048 6.602 6.627 dbcsr_complete_redistribute 46 8.3 1.923 2.015 6.358 6.442 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.904 5.912 yz_to_x 501 13.5 0.931 0.950 5.605 5.691 xc_pw_derive 90 11.0 0.001 0.002 5.590 5.594 cp_fm_uplo_to_full 30 8.0 4.186 5.445 4.186 5.445 xc_rho_set_and_dset_create 15 10.0 0.149 0.151 5.411 5.426 build_core_ppnl 1 5.0 5.302 5.328 5.302 5.328 gspace_mixing 14 5.0 0.140 0.140 4.691 4.691 calculate_dm_sparse 15 6.0 0.020 0.020 3.977 4.109 cp_dbcsr_plus_fm_fm_t 15 7.0 0.001 0.001 3.868 3.999 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=199.42, yerr=0.0 Plot: name="diag_cu144_broy_timings_6cpu_1gpu", title="Timings of diag_cu144_broy with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="rest", label="rest", y=91.44699999999999, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.338, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=28.136, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=17.763, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.496, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=10.24, 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 2.758 2.912 181.401 181.401 qs_energies 1 2.0 0.000 0.000 178.383 178.385 ls_scf 1 3.0 0.000 0.000 170.181 170.183 ls_scf_main 1 4.0 0.001 0.001 157.039 157.043 density_matrix_trs4 5 5.0 0.005 0.005 124.286 124.312 dbcsr_multiply_generic 95 6.2 0.186 0.188 108.069 108.136 multiply_cannon 95 7.2 2.451 2.964 76.578 76.775 multiply_cannon_loop 95 8.2 0.190 0.193 64.306 64.620 multiply_cannon_multrec 190 9.2 49.436 49.496 55.440 55.443 ls_scf_dm_to_ks 5 5.0 0.000 0.000 30.720 30.748 make_m2s 190 7.2 0.018 0.018 26.541 26.557 make_images 190 8.2 5.787 5.936 25.949 25.975 matrix_ls_to_qs 5 6.0 0.000 0.000 19.103 19.146 dbcsr_complete_redistribute 11 7.5 11.657 11.742 16.428 16.447 matrix_decluster 5 7.0 0.000 0.000 15.013 15.029 qs_ks_update_qs_env 6 6.2 0.000 0.000 13.977 13.993 rebuild_ks_matrix 6 7.2 0.000 0.000 13.306 13.314 build_dftb_ks_matrix 6 8.2 0.001 0.001 13.306 13.314 build_dftb_coulomb 6 9.2 0.881 0.902 12.971 12.980 arnoldi_extremal 6 6.2 0.000 0.000 12.390 12.391 arnoldi_normal_ev 6 7.2 0.005 0.005 12.389 12.390 build_subspace 12 8.2 0.036 0.036 12.138 12.138 tb_ewald_overlap 6 10.2 11.560 11.882 11.560 11.882 ls_scf_init_scf 1 4.0 0.000 0.000 11.207 11.207 make_images_data 190 9.2 0.009 0.009 10.952 11.010 dbcsr_matrix_vector_mult 310 9.0 0.082 0.082 10.949 10.976 hybrid_alltoall_any 201 10.0 6.923 6.944 10.522 10.568 dbcsr_matrix_vector_mult_local 310 10.0 10.396 10.425 10.402 10.430 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.809 8.809 dbcsr_finalize 277 7.6 0.114 0.115 8.408 8.535 calculate_norms 380 9.2 8.142 8.409 8.142 8.409 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 8.130 8.131 matrix_sqrt_Newton_Schulz 1 6.0 0.001 0.001 7.994 7.998 dbcsr_merge_all 247 8.6 1.698 1.903 7.722 7.853 build_qs_neighbor_lists 1 4.0 0.000 0.000 7.424 7.531 build_neighbor_lists_sab_tbe 1 5.0 7.197 7.298 7.197 7.298 dbcsr_special_finalize 285 9.2 0.006 0.006 5.178 5.205 setup_rec_index_2d 190 8.2 5.179 5.181 5.179 5.181 dbcsr_copy 443 8.0 0.997 1.055 5.100 5.102 dbcsr_add_d 130 6.0 0.001 0.001 4.840 5.050 dbcsr_add_anytype 130 7.0 1.982 1.987 4.840 5.049 dbcsr_sort_indices 643 10.1 4.978 5.029 4.978 5.029 dbcsr_dot 66 6.3 4.125 4.131 4.785 4.936 dbcsr_mm_accdrv_process 8119 10.0 0.559 0.578 4.735 4.806 dbcsr_data_new 3509 9.3 4.265 4.679 4.265 4.679 dbcsr_mm_accdrv_process_sort 8119 11.0 4.176 4.228 4.176 4.228 dbcsr_copy_into_existing 5 8.0 4.089 4.149 4.089 4.149 mp_waitall_1 2666 10.6 4.053 4.080 4.053 4.080 tree_to_linear_d 11 10.5 3.832 3.886 3.832 3.886 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.448 3.881 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.448 3.881 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.417 3.850 dbcsr_mm_accdrv_init 95 11.2 0.512 0.518 3.416 3.849 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=181.401, 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=90.21000000000001, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=49.436, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=11.657, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=11.56, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=10.396, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=8.142, yerr=0.0 Running dbcsr.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/dbcsr_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.007 0.008 54.395 54.395 lib_test 1 2.0 0.000 0.000 54.383 54.383 dbcsr_run_tests 3 3.0 0.001 0.001 54.382 54.383 test_multiplies_multiproc 3 4.0 0.001 0.001 42.161 42.250 dbcsr_multiply_generic 9 5.0 0.002 0.002 32.394 32.411 multiply_cannon 9 6.0 0.371 0.716 21.090 21.825 multiply_cannon_loop 9 7.0 0.003 0.003 19.335 19.765 multiply_cannon_multrec 18 8.0 10.373 10.763 18.010 18.420 dbcsr_make_random_matrix 9 4.0 8.242 8.329 12.043 12.132 dbcsr_finalize 27 5.7 0.001 0.001 8.478 8.548 dbcsr_merge_all 18 6.5 4.181 4.238 8.331 8.393 dbcsr_mm_accdrv_process 8199 9.0 1.290 1.362 7.328 7.370 dbcsr_redistribute 9 5.0 4.004 4.008 6.780 6.787 make_m2s 18 6.0 0.001 0.001 5.588 5.596 make_images 18 7.0 0.402 0.403 5.549 5.558 dbcsr_mm_accdrv_process_sort 8199 10.0 5.045 5.088 5.045 5.088 make_images_data 18 8.0 0.001 0.001 3.260 3.270 hybrid_alltoall_any 18 9.0 2.683 2.694 3.202 3.211 mp_alltoall_d11v 27 6.0 2.455 2.457 2.455 2.457 tree_to_linear_d 9 7.0 2.184 2.188 2.184 2.188 dbcsr_data_copy_aa2 18 7.5 1.816 1.816 1.816 1.816 dbcsr_data_release 507 7.7 1.743 1.756 1.743 1.756 mp_sum_l 61 4.9 0.743 1.400 0.743 1.400 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.742 1.400 dbcsr_data_new 354 7.4 1.112 1.254 1.112 1.254 dbcsr_checksum 6 5.0 1.121 1.124 1.132 1.132 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=54.395, 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=22.550000000000004, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=10.373, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=8.242, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=5.045, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=4.181, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=4.004, 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 0.062 0.064 228.894 228.894 qs_mol_dyn_low 1 2.0 0.005 0.005 227.099 227.136 qs_forces 6 3.8 0.001 0.001 143.816 143.816 qs_energies 6 4.8 0.001 0.001 135.826 135.826 scf_env_do_scf 6 5.8 0.001 0.001 128.297 128.297 scf_env_do_scf_inner_loop 113 6.2 0.007 0.010 120.396 120.396 velocity_verlet 5 3.0 0.004 0.004 108.340 108.396 rebuild_ks_matrix 119 8.1 0.001 0.001 99.823 99.823 qs_ks_build_kohn_sham_matrix 119 9.1 0.027 0.028 99.822 99.822 qs_ks_update_qs_env 119 7.3 0.002 0.002 94.254 94.255 fft_wrap_pw1pw2 2059 12.4 0.054 0.057 80.481 80.553 fft_wrap_pw1pw2_150 1321 13.9 0.012 0.013 77.265 77.391 qs_vxc_create 119 10.1 0.002 0.003 63.735 63.738 xc_vxc_pw_create 119 11.1 1.672 1.675 63.732 63.735 xc_pw_derive 714 13.1 0.012 0.012 44.850 44.887 qmmm_el_coupling 6 3.8 0.000 0.000 44.339 44.343 qmmm_elec_with_gaussian 6 4.8 0.048 0.048 44.332 44.336 pw_gpu_c1dr3d_3d_ps 1095 14.8 11.886 11.992 43.478 43.520 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 42.503 42.524 qmmm_elec_gaussian_low_G 6 6.8 37.255 37.350 37.255 37.350 pw_gpu_r3dc1d_3d_ps 964 14.0 10.817 10.911 36.932 36.966 qmmm_forces 6 3.8 0.002 0.002 35.674 35.674 qmmm_forces_with_gaussian 6 4.8 0.063 0.064 34.927 35.232 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 33.328 33.625 xc_rho_set_and_dset_create 119 12.1 2.737 2.757 31.796 31.802 xc_pw_divergence 119 12.1 0.007 0.007 29.813 29.828 qmmm_forces_gaussian_low_G 6 6.8 27.745 28.001 27.745 28.001 qs_rho_update_rho_low 119 7.3 0.001 0.001 26.178 26.416 calculate_rho_elec 119 8.3 1.173 1.175 26.177 26.415 mp_alltoall_z22v 2059 16.4 20.907 20.990 20.907 20.990 density_rs2pw 119 9.3 0.009 0.009 19.714 19.901 sum_up_and_integrate 119 10.1 0.006 0.006 17.816 17.822 integrate_v_rspace 119 11.1 0.025 0.025 17.600 17.607 x_to_yz 1095 15.8 2.434 2.440 13.940 13.979 dbcsr_multiply_generic 2598 12.3 0.110 0.111 11.814 11.999 potential_pw2rs 119 12.1 0.041 0.041 11.851 11.853 yz_to_x 964 15.0 2.070 2.073 11.471 11.518 pw_gpu_sf 1095 15.8 10.705 10.719 10.705 10.719 qs_ks_ddapc 119 10.1 0.003 0.003 10.579 10.580 multiply_cannon 2598 13.3 0.244 0.245 10.015 10.298 multiply_cannon_loop 2598 14.3 0.278 0.280 9.474 9.754 pw_gpu_fg 964 15.0 8.552 8.609 8.552 8.609 init_scf_loop 6 6.8 0.000 0.000 7.897 7.897 qs_scf_new_mos 113 7.2 0.001 0.001 7.420 7.423 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.419 7.422 ot_scf_mini 113 9.2 0.002 0.002 7.118 7.118 multiply_cannon_multrec 5196 15.3 3.259 3.292 6.989 7.039 pw_gpu_ffc 1095 15.8 6.926 7.025 6.926 7.025 pw_gpu_cff 964 15.0 6.017 6.041 6.017 6.041 xc_functional_eval 238 13.1 0.004 0.004 5.772 5.781 grid_integrate_task_list 119 12.1 5.724 5.729 5.724 5.729 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.583 5.624 qmmm_forces_with_gaussian_LG 6 7.8 5.583 5.624 5.583 5.624 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.604 5.604 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 5.248 5.322 qmmm_elec_with_gaussian_LG 6 7.8 5.248 5.322 5.248 5.322 grid_collocate_task_list 119 9.3 5.233 5.247 5.233 5.247 pw_poisson_solve 125 9.9 0.004 0.005 5.128 5.150 init_scf_run 6 5.8 0.000 0.000 4.964 4.964 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.964 4.964 ot_mini 113 10.2 0.001 0.001 4.897 4.897 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=228.894, 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=120.284, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=37.255, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=27.745, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=20.907, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=11.886, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=10.817, yerr=0.0 Summary: Performance test took 65 minutes. Status: OK ---> Removed intermediate container f9f9e5ecb9dd ---> ca7fed48dd13 Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in bb60eea49ff1 ---> Removed intermediate container bb60eea49ff1 ---> 9f03f8577272 Step 47/47 : ENTRYPOINT [] ---> Running in 08a22076dda2 ---> Removed intermediate container 08a22076dda2 ---> 1054ad83b9cf [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 1054ad83b9cf Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-perf-cuda-volta:master Pushing new image... done. #################### Running Image cp2k-perf-cuda-volta #################### Uploading artifacts... done EndDate: 2026-09-18 11:10:00+00:00