StartDate: 2026-10-13 00:06:53+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 103fa696a052dcfb84f3b4abba71ebc422c3d2ab CommitTime: 2026-10-13 00:10:19 +0200 CommitAuthor: Matthias Krack CommitSubject: Add docs for macOS (#6224) (#6259) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=103fa696a052dcfb84f3b4abba71ebc422c3d2ab 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 501.4MB Step 1/47 : FROM docker.io/nvidia/cuda:12.9.1-devel-ubuntu24.04 12.9.1-devel-ubuntu24.04: Pulling from nvidia/cuda 32f112e3802c: Pulling fs layer 644e9b203583: Pulling fs layer 02559cd4bc8d: Pulling fs layer 2cd52cbb1ebe: Pulling fs layer 6e8af4fd0a07: Pulling fs layer 15a17189b2df: Pulling fs layer 02cb0e091e33: Pulling fs layer 9c3d619183d2: Pulling fs layer 7f7602a82106: Pulling fs layer 5a2aba542b08: Pulling fs layer 6cb9b761b877: Pulling fs layer 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 2cd52cbb1ebe: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Verifying Checksum 9c3d619183d2: Download complete 7f7602a82106: Verifying Checksum 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 ---> edd0ada5e677 Step 11/47 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> ea5b6bfdec24 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 ---> 454e0740edea Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 4e16ff54f548 Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 70f2243c789f Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 3239f666a777 Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> acb73a5fa8cb Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> ae45575f4e5f Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 7bb7a9bc6db8 Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> cc87210d98ba Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> 514ef581bc66 Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 0d297e1749a8 Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> c81c7f0e015c Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 6659df760a22 Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 9703d115b973 Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> b05c7eefce00 Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 7effed603161 Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> e29222c7da2f Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> c1069124d6a9 Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> ca57f5849f15 Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 0726ddb72bb1 Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> 4cafecef8d33 Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> b821b9394ef3 Step 33/47 : WORKDIR /opt/cp2k ---> Using cache ---> 3b1488feed59 Step 34/47 : COPY ./src ./src ---> 9dc3f5818ace Step 35/47 : COPY ./data ./data ---> c1713eda7bec Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> d21ed81abe84 Step 37/47 : COPY ./cmake ./cmake ---> 38b032c8b64c Step 38/47 : COPY ./CMakeLists.txt . ---> 9215f4169d5e Step 39/47 : COPY ./CMakePresets.json . ---> dd60b9ec6f73 Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> b72c4363fd17 Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 7455417207a2 ==================== 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-5.0.2/lib/libmpi.so (found version "5.0") -- Found MPI_CXX: /opt/cp2k-toolchain/install/mpich-5.0.2/lib/libmpicxx.so (found version "5.0") -- Found MPI_Fortran: /opt/cp2k-toolchain/install/mpich-5.0.2/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 CUDA Libxc (7.1.2) -- 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.so (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 f2008-findloc -- Performing Test f2008-findloc - 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 - FFTW3 - Include directories: /opt/cp2k-toolchain/install/fftw-3.3.11/include - Libraries: /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a - MPI - Include directories: /opt/cp2k-toolchain/install/mpich-5.0.2/include - Libraries: /opt/cp2k-toolchain/install/mpich-5.0.2/lib/libmpicxx.so;/opt/cp2k-toolchain/install/mpich-5.0.2/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: ON - LibXC - Include directories: LIBXC_CPU_INCLUDE_DIRS-NOTFOUND - Libraries: Libxc::xc - 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 - 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 - Libwignernj - Version: 0.8.0 - Libraries: wignernj::wignernj - 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 - Skala/FTorch - 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 (14.3s) -- Generating done (0.9s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 7455417207a2 ---> d432534a55d3 Step 42/47 : COPY ./benchmarks ./benchmarks ---> 390e763e1e49 Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> dffb90017af4 Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> d5e770f7a389 Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in d13ee12e8969 ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc libxc_gpu 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 libwignernj ========== Checking Benchmark Inputs ========= Found 89 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 0.031 0.032 110.985 110.985 qs_mol_dyn_low 1 2.0 0.005 0.005 110.506 110.509 qs_forces 11 3.9 0.002 0.002 110.451 110.451 qs_energies 11 4.9 0.001 0.001 97.918 97.919 scf_env_do_scf 11 5.9 0.001 0.001 81.178 81.179 velocity_verlet 10 3.0 0.002 0.002 69.262 69.281 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 66.512 66.512 rebuild_ks_matrix 119 8.3 0.001 0.001 28.300 28.305 qs_ks_build_kohn_sham_matrix 119 9.3 0.027 0.027 28.299 28.304 dbcsr_multiply_generic 2319 12.5 0.166 0.167 27.603 27.630 qs_ks_update_qs_env 119 7.6 0.001 0.001 26.300 26.306 qs_scf_new_mos 108 7.5 0.001 0.001 22.797 22.809 qs_scf_loop_do_ot 108 8.5 0.001 0.001 22.796 22.808 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.605 22.631 calculate_rho_elec 119 8.7 0.944 0.950 22.604 22.630 ot_scf_mini 108 9.5 0.003 0.003 20.739 20.742 fft_wrap_pw1pw2 1201 11.6 0.024 0.025 17.417 17.439 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.967 14.983 sum_up_and_integrate 119 10.3 0.005 0.005 14.737 14.788 integrate_v_rspace 119 11.3 0.373 0.375 14.624 14.674 init_scf_loop 11 6.9 0.001 0.001 14.600 14.601 multiply_cannon 2319 13.5 0.387 0.391 13.845 13.897 multiply_cannon_loop 2319 14.5 0.299 0.302 12.587 12.619 ot_mini 108 10.5 0.001 0.001 12.025 12.029 make_m2s 4638 13.5 0.050 0.050 11.932 11.955 make_images 4638 14.5 1.268 1.291 11.732 11.755 density_rs2pw 119 9.7 0.009 0.009 11.394 11.506 prepare_preconditioner 11 7.9 0.000 0.000 11.145 11.146 make_preconditioner 11 8.9 0.000 0.000 11.145 11.146 grid_collocate_task_list 119 9.7 10.236 10.322 10.236 10.322 make_full_inverse_cholesky 11 9.9 0.002 0.002 10.002 10.274 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.002 9.162 9.337 pw_gpu_r3dc1d_3d_ps 606 13.1 2.449 2.466 8.943 8.948 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.723 8.723 pw_gpu_c1dr3d_3d_ps 595 14.2 2.318 2.336 8.442 8.468 grid_integrate_task_list 119 12.3 7.504 7.557 7.504 7.557 qs_ot_get_derivative 108 11.5 0.002 0.002 7.479 7.485 init_scf_run 11 5.9 0.000 0.000 7.338 7.338 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.337 7.337 multiply_cannon_multrec 4638 15.5 2.143 2.162 6.895 6.975 make_images_data 4638 15.5 0.064 0.065 6.914 6.929 potential_pw2rs 119 12.3 0.038 0.040 6.746 6.747 hybrid_alltoall_any 4638 16.5 5.074 5.133 6.661 6.679 copy_dbcsr_to_fm 153 11.3 0.144 0.144 5.874 5.875 transfer_dbcsr_to_fm 11 10.9 0.029 0.029 5.440 5.441 dbcsr_to_fm_plan_create 11 12.9 4.488 4.581 5.098 5.101 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.548 4.606 mp_alltoall_z22v 1201 15.6 4.483 4.534 4.483 4.534 ot_diis_step 108 11.5 0.006 0.007 4.521 4.521 build_core_ppl_forces 11 5.9 4.380 4.491 4.380 4.491 dbcsr_mm_accdrv_process 9638 16.2 0.875 1.028 4.335 4.399 wfi_extrapolate 11 7.9 0.001 0.001 4.123 4.123 mp_waitall_1 65419 16.9 4.044 4.071 4.044 4.071 apply_preconditioner_dbcsr 119 12.6 0.000 0.001 3.914 3.917 apply_single 119 13.6 0.001 0.001 3.913 3.917 qs_ot_get_p 119 10.4 0.002 0.002 3.810 3.815 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.777 3.790 calculate_dm_sparse 119 9.5 0.001 0.001 3.671 3.687 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.185 3.185 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 3.083 3.085 multiply_cannon_sync_h2d 4638 15.5 3.039 3.049 3.039 3.049 jit_kernel_multiply 11 15.7 2.801 3.019 2.801 3.019 transfer_rs2pw 487 10.6 0.009 0.009 2.825 2.996 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.906 2.907 qs_create_task_list 11 7.9 0.000 0.000 2.842 2.886 generate_qs_task_list 11 8.9 1.308 1.317 2.842 2.885 pw_poisson_solve 119 10.3 0.003 0.003 2.835 2.841 build_kinetic_matrix_low 22 6.9 2.674 2.707 2.786 2.819 yz_to_x 606 14.1 0.491 0.492 2.765 2.798 x_to_yz 595 15.2 0.518 0.521 2.727 2.741 calculate_first_density_matrix 1 7.0 0.000 0.000 2.721 2.721 cp_fm_cholesky_invert 11 10.9 2.578 2.578 2.578 2.578 transfer_rs2pw_140 130 11.5 1.652 1.660 2.367 2.543 qs_ot_p2m_diag 50 11.0 0.092 0.094 2.483 2.485 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.427 2.427 pw_gpu_fg 606 14.1 2.293 2.298 2.293 2.298 build_core_ppl 11 7.9 2.229 2.281 2.229 2.281 dbcsr_special_finalize 6957 15.5 0.045 0.046 2.235 2.246 dbcsr_complete_redistribute 318 12.2 0.783 0.786 1.955 2.222 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=110.985, 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=79.2, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.236, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.504, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=5.074, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="dbcsr_to_fm_plan_create", label="dbcsr_to_fm_plan_create", y=4.488, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.483, yerr=0.0 Running H2O-64_nonortho.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_nonortho_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.030 0.032 100.640 100.640 qs_mol_dyn_low 1 2.0 0.005 0.005 100.168 100.171 qs_forces 11 3.9 0.002 0.002 100.115 100.115 qs_energies 11 4.9 0.001 0.001 87.784 87.787 scf_env_do_scf 11 5.9 0.001 0.001 70.803 70.803 velocity_verlet 10 3.0 0.002 0.002 64.468 64.487 scf_env_do_scf_inner_loop 96 6.5 0.006 0.008 56.174 56.174 rebuild_ks_matrix 107 8.3 0.001 0.001 25.603 25.604 qs_ks_build_kohn_sham_matrix 107 9.3 0.023 0.023 25.602 25.604 dbcsr_multiply_generic 1999 12.5 0.139 0.142 24.185 24.205 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.441 23.441 qs_scf_new_mos 96 7.5 0.001 0.001 19.619 19.621 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.618 19.621 qs_rho_update_rho_low 107 7.7 0.001 0.001 18.025 18.043 calculate_rho_elec 107 8.7 0.839 0.844 18.024 18.043 ot_scf_mini 96 9.5 0.003 0.003 17.822 17.822 fft_wrap_pw1pw2 1081 11.6 0.020 0.020 15.620 15.623 init_scf_loop 11 6.9 0.001 0.001 14.565 14.566 sum_up_and_integrate 107 10.3 0.004 0.004 13.676 13.690 integrate_v_rspace 107 11.3 0.333 0.334 13.584 13.599 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.411 13.424 multiply_cannon 1999 13.5 0.314 0.315 12.295 12.300 multiply_cannon_loop 1999 14.5 0.250 0.251 11.295 11.298 prepare_preconditioner 11 7.9 0.000 0.000 11.190 11.193 make_preconditioner 11 8.9 0.000 0.000 11.190 11.193 ot_mini 96 10.5 0.001 0.001 10.425 10.426 make_m2s 3998 13.5 0.042 0.042 10.304 10.320 density_rs2pw 107 9.7 0.007 0.008 10.167 10.281 make_full_inverse_cholesky 11 9.9 0.002 0.002 9.940 10.216 make_images 3998 14.5 1.101 1.103 10.134 10.149 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 9.468 9.468 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.975 9.121 pw_gpu_r3dc1d_3d_ps 546 13.1 2.191 2.214 8.045 8.050 pw_gpu_c1dr3d_3d_ps 535 14.2 2.072 2.093 7.549 7.557 grid_integrate_task_list 107 12.3 7.239 7.254 7.239 7.254 grid_collocate_task_list 107 9.7 6.995 7.083 6.995 7.083 init_scf_run 11 5.9 0.000 0.000 6.842 6.842 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.841 6.841 qs_ot_get_derivative 96 11.5 0.002 0.002 6.496 6.496 multiply_cannon_multrec 3998 15.5 1.868 1.889 6.324 6.354 potential_pw2rs 107 12.3 0.034 0.034 6.011 6.012 make_images_data 3998 15.5 0.054 0.055 5.973 5.982 copy_dbcsr_to_fm 147 11.2 0.148 0.150 5.809 5.810 hybrid_alltoall_any 3998 16.5 4.428 4.437 5.758 5.765 transfer_dbcsr_to_fm 11 10.9 0.041 0.052 5.402 5.412 dbcsr_to_fm_plan_create 11 12.9 4.537 4.554 5.055 5.064 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.584 4.727 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.440 4.479 build_core_ppl_forces 11 5.9 4.274 4.386 4.274 4.386 dbcsr_mm_accdrv_process 8494 16.1 0.810 0.985 4.085 4.088 mp_alltoall_z22v 1081 15.6 4.027 4.083 4.027 4.083 ot_diis_step 96 11.5 0.005 0.005 3.906 3.906 wfi_extrapolate 11 7.9 0.001 0.001 3.840 3.840 qs_create_task_list 11 7.9 0.000 0.000 3.693 3.798 generate_qs_task_list 11 8.9 1.577 1.585 3.693 3.797 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.441 3.443 apply_single 107 13.6 0.001 0.001 3.441 3.443 mp_waitall_1 56411 16.9 3.392 3.411 3.392 3.411 calculate_dm_sparse 107 9.5 0.001 0.001 3.297 3.300 qs_ot_get_p 107 10.4 0.001 0.001 3.233 3.235 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.204 3.204 jit_kernel_multiply 12 15.8 2.688 2.852 2.688 2.852 multiply_cannon_sync_h2d 3998 15.5 2.757 2.806 2.757 2.806 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.775 2.776 build_kinetic_matrix_low 22 6.9 2.618 2.630 2.726 2.738 qs_ot_get_derivative_taylor 53 13.0 0.002 0.003 2.646 2.646 transfer_rs2pw 439 10.6 0.008 0.008 2.489 2.633 calculate_first_density_matrix 1 7.0 0.000 0.000 2.538 2.538 yz_to_x 546 14.1 0.424 0.428 2.482 2.514 cp_fm_cholesky_invert 11 10.9 2.494 2.494 2.494 2.494 pw_poisson_solve 107 10.3 0.003 0.003 2.474 2.477 x_to_yz 535 15.2 0.448 0.451 2.417 2.434 dbcsr_complete_redistribute 306 12.1 0.827 0.832 2.039 2.314 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.302 2.302 transfer_rs2pw_140 118 11.5 1.468 1.479 2.079 2.233 build_core_ppl 11 7.9 2.175 2.207 2.175 2.207 qs_ot_p2m_diag 44 11.0 0.080 0.080 2.122 2.122 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.833 2.112 build_overlap_matrix_low 22 6.9 1.991 1.995 2.090 2.094 pw_gpu_fg 546 14.1 2.070 2.074 2.070 2.074 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=100.64, 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=73.167, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.239, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.995, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="dbcsr_to_fm_plan_create", label="dbcsr_to_fm_plan_create", y=4.537, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.428, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.274, 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 0.049 0.049 248.344 248.345 qs_mol_dyn_low 1 2.0 0.005 0.005 247.573 247.576 qs_forces 11 3.9 0.002 0.002 247.519 247.519 qs_energies 11 4.9 0.001 0.001 213.588 213.588 velocity_verlet 10 3.0 0.002 0.002 195.474 195.493 scf_env_do_scf 11 5.9 0.001 0.002 191.279 191.279 scf_env_do_scf_inner_loop 106 6.8 0.006 0.008 165.056 165.056 rebuild_ks_matrix 117 8.5 0.001 0.001 122.650 122.657 qs_ks_build_kohn_sham_matrix 117 9.5 0.026 0.027 122.649 122.656 qs_ks_update_qs_env 120 7.8 0.001 0.001 109.012 109.017 fft_wrap_pw1pw2 2000 12.9 0.047 0.048 71.394 71.438 fft_wrap_pw1pw2_200 1298 14.3 0.008 0.008 67.644 67.663 qs_vxc_create 117 10.5 0.003 0.003 62.953 62.964 xc_vxc_pw_create 117 11.5 1.554 1.565 62.950 62.962 qs_rho_update_rho_low 117 7.9 0.001 0.001 62.514 62.525 calculate_rho_elec 117 8.9 1.333 1.333 62.513 62.525 sum_up_and_integrate 117 10.5 0.005 0.005 45.088 45.114 integrate_v_rspace 117 11.5 0.229 0.229 44.890 44.915 grid_collocate_task_list 117 9.9 42.233 42.313 42.233 42.313 xc_pw_derive 702 13.5 0.010 0.010 39.763 39.809 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.830 10.876 38.134 38.145 xc_rho_set_and_dset_create 117 12.5 0.945 0.949 34.483 34.502 grid_integrate_task_list 117 12.5 33.494 33.525 33.494 33.525 pw_gpu_r3dc1d_3d_ps 947 14.5 9.666 9.778 33.201 33.233 xc_pw_divergence 117 12.5 0.006 0.006 26.521 26.549 init_scf_loop 14 6.8 0.001 0.001 26.171 26.172 mp_alltoall_z22v 2000 16.9 19.274 19.472 19.274 19.472 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 19.164 19.464 dbcsr_multiply_generic 2077 12.5 0.152 0.153 18.993 19.028 density_rs2pw 117 9.9 0.009 0.009 18.920 19.010 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.456 14.456 qs_scf_new_mos 106 7.8 0.001 0.001 14.193 14.207 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.192 14.206 xc_functional_eval 117 13.5 0.002 0.002 12.977 13.002 pbe_lda_eval 117 14.5 12.976 13.000 12.976 13.000 ot_scf_mini 106 9.8 0.003 0.003 12.745 12.751 x_to_yz 1053 16.2 2.506 2.507 12.682 12.750 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 12.630 12.630 potential_pw2rs 117 12.5 0.060 0.060 11.167 11.173 yz_to_x 947 15.5 1.816 1.826 10.914 11.036 prepare_preconditioner 14 7.8 0.000 0.000 10.999 11.004 make_preconditioner 14 8.8 0.000 0.000 10.999 11.004 build_core_ppl_forces 11 5.9 9.392 9.589 9.392 9.589 multiply_cannon 2077 13.5 0.325 0.329 9.555 9.570 init_scf_run 11 5.9 0.000 0.000 9.179 9.179 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.179 9.179 pw_gpu_sf 1053 16.2 8.498 8.507 8.498 8.507 multiply_cannon_loop 2077 14.5 0.262 0.263 8.470 8.480 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 8.189 8.303 pw_gpu_fg 947 15.5 7.897 7.910 7.897 7.910 make_m2s 4154 13.5 0.045 0.046 7.870 7.873 ot_mini 106 10.8 0.001 0.001 7.804 7.810 make_images 4154 14.5 1.063 1.063 7.677 7.680 wfi_extrapolate 11 7.9 0.002 0.002 7.084 7.084 build_kinetic_matrix_low 22 6.9 6.631 6.705 6.727 6.801 pw_gpu_ffc 1053 16.2 6.106 6.126 6.106 6.126 make_full_inverse_cholesky 14 9.8 0.000 0.000 5.928 6.090 build_overlap_matrix_low 22 6.9 5.699 5.717 5.787 5.804 qs_ot_get_derivative 106 11.8 0.002 0.002 4.905 4.911 pw_poisson_solve 117 10.5 0.003 0.003 4.803 4.809 transfer_rs2pw 479 10.8 0.010 0.010 4.536 4.741 pw_gpu_cff 947 15.5 4.660 4.669 4.660 4.669 multiply_cannon_multrec 4154 15.5 1.830 1.842 4.519 4.544 make_full_single_inverse 14 9.8 0.002 0.002 4.455 4.457 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.047 4.133 make_images_data 4154 15.5 0.061 0.061 4.101 4.101 pw_derive 1053 13.8 4.074 4.079 4.074 4.079 transfer_rs2pw_200 128 11.7 2.701 2.716 3.780 3.983 hybrid_alltoall_any 4154 16.5 2.839 2.844 3.858 3.860 build_core_ppl 11 7.9 3.638 3.722 3.638 3.722 copy_dbcsr_to_fm 143 10.8 0.088 0.088 3.686 3.692 mp_waitall_1 58635 17.0 3.550 3.594 3.550 3.594 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 3.303 3.303 transfer_pw2rs 479 13.4 0.007 0.007 3.161 3.161 dbcsr_to_fm_plan_create 14 12.8 2.824 2.890 3.120 3.120 ot_diis_step 106 11.8 0.006 0.006 2.876 2.876 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.804 2.804 dbcsr_sym_matrix_vector_mult 1269 12.5 0.039 0.039 2.761 2.763 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.721 2.747 pw_copy 1755 13.0 2.696 2.696 2.696 2.696 qs_create_task_list 11 7.9 0.000 0.000 2.630 2.664 generate_qs_task_list 11 8.9 1.477 1.484 2.630 2.664 gev_build_subspace 23 11.5 0.012 0.012 2.589 2.589 transfer_pw2rs_200 128 14.1 1.612 1.613 2.520 2.521 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.449 2.454 apply_single 120 13.8 0.001 0.001 2.448 2.454 dbcsr_mm_accdrv_process 9444 16.2 0.492 0.650 2.404 2.415 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.380 2.384 2.386 2.390 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.276 2.280 calculate_dm_sparse 117 9.7 0.001 0.001 2.182 2.188 pw_poisson_set 118 11.5 0.005 0.005 2.123 2.128 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.997 2.001 pw_integral_ab_c1d_c1d_gs 117 11.5 1.906 1.912 1.929 1.930 qs_ot_get_p 120 10.5 0.001 0.001 1.795 1.798 multiply_cannon_sync_h2d 4154 15.5 1.764 1.764 1.764 1.764 pw_axpy 1170 12.0 1.608 1.611 1.608 1.611 dbcsr_complete_redistribute 309 11.8 0.576 0.583 1.419 1.577 dbcsr_special_finalize 6231 15.5 0.036 0.037 1.562 1.565 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.551 1.552 mp_sendrecv_dv 479 12.8 1.317 1.509 1.317 1.509 jit_kernel_multiply 13 15.1 1.366 1.509 1.366 1.509 cp_fm_cholesky_invert 14 10.8 1.488 1.488 1.488 1.488 calculate_rho_core 11 7.9 0.179 0.179 1.363 1.483 dbcsr_merge_single_wm 4154 16.5 0.141 0.141 1.443 1.445 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.215 1.375 multiply_cannon_metrocomm1 4154 15.5 0.013 0.013 1.308 1.347 dbcsr_dot 1125 12.2 1.231 1.231 1.309 1.317 calculate_first_density_matrix 1 7.0 0.000 0.000 1.265 1.265 dbcsr_sort_data 4154 17.5 1.012 1.013 1.012 1.013 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.980 0.981 build_core_ppnl_forces 11 5.9 0.864 0.896 0.864 0.896 mp_sum_d 3821 11.6 0.544 0.888 0.544 0.888 qs_ot_p2m_diag 19 11.0 0.039 0.039 0.858 0.858 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.850 0.850 dbcsr_copy 7924 13.4 0.206 0.207 0.842 0.847 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.816 0.818 calculate_ptrace_kp 234 9.5 0.001 0.001 0.816 0.817 grid_create_task_list 11 9.9 0.794 0.808 0.794 0.808 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.616 0.774 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.727 0.727 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.710 0.711 cp_fm_cholesky_decompose 28 10.5 0.699 0.699 0.699 0.699 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.696 0.696 cp_fm_diag_elpa_base 19 14.0 0.685 0.688 0.695 0.695 make_images_pack 4154 15.5 0.664 0.664 0.679 0.679 qs_init_subsys 1 2.0 0.001 0.001 0.676 0.676 calculate_ecore_overlap 22 5.9 0.002 0.002 0.342 0.673 dbcsr_finalize 4569 14.0 0.063 0.063 0.666 0.670 qs_env_setup 1 3.0 0.000 0.000 0.668 0.669 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.667 0.668 pw_env_rebuild 1 5.0 0.000 0.000 0.667 0.668 pw_grid_setup 4 6.0 0.000 0.000 0.640 0.641 cp_fm_uplo_to_full 47 13.4 0.471 0.638 0.471 0.638 pw_grid_setup_internal 4 7.0 0.007 0.007 0.628 0.629 transfer_rs2pw_70 117 11.9 0.401 0.403 0.586 0.587 dbcsr_copy_into_existing 22 7.9 0.576 0.581 0.577 0.581 dbcsr_merge_all 4154 15.2 0.189 0.189 0.568 0.571 acc_transpose_blocks 4154 15.5 0.023 0.024 0.561 0.565 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.563 0.564 make_basis_sm 14 9.3 0.001 0.001 0.553 0.553 dbcsr_mm_accdrv_process_sort 9444 17.2 0.545 0.549 0.545 0.549 pw_zero 585 13.0 0.535 0.536 0.535 0.536 pw_grid_sort 4 8.0 0.372 0.374 0.506 0.510 transfer_pw2rs_70 117 14.5 0.320 0.320 0.496 0.496 mp_alltoall_d11v 1526 13.9 0.489 0.496 0.489 0.496 dbcsr_sort_indices 10944 16.6 0.448 0.448 0.448 0.448 parallel_gemm_fm_cosma 96 8.9 0.424 0.425 0.424 0.425 compute_matrix_w 11 5.9 0.000 0.000 0.408 0.410 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.408 0.410 ot_scf_init 14 7.8 0.002 0.002 0.401 0.404 reorthogonalize_vectors 10 9.0 0.000 0.000 0.391 0.391 mp_alltoall_i22 504 14.0 0.215 0.372 0.215 0.372 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.237 0.238 0.369 0.370 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.353 0.356 mp_sum_l 6260 13.5 0.335 0.354 0.335 0.354 distribute_tasks 11 9.9 0.343 0.349 0.343 0.349 dbcsr_add_d 1879 13.1 0.003 0.003 0.338 0.340 dbcsr_add_anytype 1879 14.1 0.178 0.181 0.335 0.336 setup_rec_index_2d 4154 14.5 0.317 0.318 0.317 0.318 pw_scale 468 12.0 0.304 0.306 0.304 0.306 multiply_cannon_multrec_finali 2077 16.5 0.005 0.005 0.285 0.287 integrate_v_core_rspace 11 7.9 0.072 0.072 0.287 0.287 dbcsr_mm_multrec_finalize 2077 17.5 0.022 0.023 0.280 0.282 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.272 0.274 dbcsr_mm_sched_finalize 2077 18.5 0.253 0.255 0.258 0.261 acc_transpose_blocks_kernels 4154 16.5 0.054 0.054 0.256 0.261 mp_alltoall_i 14 13.8 0.195 0.259 0.195 0.259 dbcsr_make_untransposed_blocks 2537 13.5 0.244 0.246 0.256 0.258 build_core_ppnl 11 7.9 0.252 0.257 0.252 0.257 acc_transpose_blocks_sync 12462 16.5 0.255 0.255 0.255 0.255 pw_multiply_with 117 11.5 0.252 0.253 0.252 0.253 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=248.344, yerr=0.0 Plot: name="w64PBE_timings_6cpu_1gpu", title="Timings of w64PBE with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="rest", label="rest", y=129.53699999999998, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.233, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.494, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.274, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=12.976, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.83, 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 0.259 0.266 920.005 920.005 qs_mol_dyn_low 1 2.0 0.004 0.005 917.477 917.480 qs_forces 11 3.9 0.002 0.002 917.422 917.423 qs_energies 11 4.9 0.001 0.002 824.669 824.670 scf_env_do_scf 11 5.9 0.001 0.002 785.186 785.187 velocity_verlet 10 3.0 0.002 0.002 727.953 727.973 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 703.647 703.647 rebuild_ks_matrix 117 8.5 0.001 0.001 630.491 630.492 qs_ks_build_kohn_sham_matrix 117 9.5 0.027 0.027 630.491 630.491 qs_ks_update_qs_env 119 7.8 0.001 0.001 552.996 553.000 fft_wrap_pw1pw2 3053 12.6 0.069 0.069 442.908 443.436 fft_wrap_pw1pw2_400 1649 13.9 0.010 0.010 424.791 425.387 qs_vxc_create 117 10.5 0.003 0.003 387.609 387.623 xc_vxc_pw_create 117 11.5 4.874 4.888 387.607 387.620 xc_rho_set_and_dset_create 117 12.5 6.133 6.142 255.246 255.860 qs_rho_update_rho_low 117 7.9 0.001 0.001 229.412 229.413 calculate_rho_elec 234 8.9 7.092 7.094 229.410 229.412 pw_gpu_r3dc1d_3d_ps 1532 14.1 125.674 125.706 221.337 221.915 pw_gpu_c1dr3d_3d_ps 1521 15.1 124.090 124.128 221.484 221.533 xc_pw_derive 702 13.5 0.011 0.011 190.698 191.238 sum_up_and_integrate 117 10.5 0.007 0.007 188.689 188.990 integrate_v_rspace 234 11.5 0.442 0.442 187.819 188.111 density_rs2pw 234 9.9 0.021 0.021 167.756 168.186 xc_functional_eval 234 13.5 0.004 0.004 150.497 151.095 libxc_spin_unpolarized_eval 234 14.5 150.024 150.623 150.494 151.091 xc_pw_divergence 117 12.5 0.006 0.006 126.219 126.814 potential_pw2rs 234 12.5 0.293 0.297 99.334 99.339 grid_integrate_task_list 234 12.5 88.043 88.329 88.043 88.329 init_scf_loop 13 6.8 0.001 0.001 81.489 81.489 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 78.275 78.277 mp_alltoall_z22v 3053 16.6 73.596 74.096 73.596 74.096 grid_collocate_task_list 234 9.9 54.446 54.881 54.446 54.881 yz_to_x 1532 15.1 7.760 7.787 45.744 46.310 x_to_yz 1521 16.1 9.133 9.153 44.746 44.765 transfer_rs2pw 947 10.9 0.019 0.020 36.313 36.792 pw_gpu_fg 1532 15.1 32.255 32.282 32.255 32.282 transfer_rs2pw_400 245 11.8 26.212 26.320 31.734 32.211 pw_gpu_sf 1521 16.1 31.828 31.830 31.828 31.830 transfer_pw2rs 947 13.5 0.015 0.016 29.624 29.624 transfer_pw2rs_400 245 14.3 21.261 21.262 26.323 26.327 init_scf_run 11 5.9 0.000 0.000 25.074 25.074 scf_env_initial_rho_setup 11 6.9 0.000 0.001 25.073 25.073 wfi_extrapolate 11 7.9 0.002 0.002 21.299 21.299 pw_gpu_ffc 1521 16.1 20.794 20.803 20.794 20.803 dbcsr_multiply_generic 2139 12.6 0.145 0.147 19.050 19.351 pw_gpu_cff 1532 15.1 17.505 17.513 17.505 17.513 pw_poisson_solve 117 10.5 0.003 0.003 17.468 17.473 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 14.335 14.445 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.236 14.338 qs_scf_new_mos 106 7.8 0.001 0.001 13.973 13.974 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.972 13.973 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.928 13.929 ot_scf_mini 106 9.8 0.003 0.003 12.541 12.542 pw_derive 1053 13.8 12.230 12.255 12.230 12.255 prepare_preconditioner 13 7.8 0.000 0.000 10.228 10.232 make_preconditioner 13 8.8 0.000 0.000 10.228 10.232 multiply_cannon 2139 13.6 0.313 0.317 9.546 9.556 pw_copy 2223 13.1 9.089 9.120 9.089 9.120 mp_waitall_1 60839 17.0 8.582 8.586 8.582 8.586 pw_integral_ab_c1d_c1d_gs 117 11.5 8.375 8.384 8.525 8.533 multiply_cannon_loop 2139 14.6 0.258 0.260 8.489 8.495 ot_mini 106 10.8 0.001 0.001 7.642 7.643 make_m2s 4278 13.6 0.043 0.043 7.563 7.568 make_images 4278 14.6 1.034 1.034 7.376 7.383 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.161 7.161 mp_sendrecv_dv 947 12.9 6.737 7.094 6.737 7.094 pw_poisson_set 118 11.5 0.006 0.006 6.640 6.646 build_core_ppl_forces 11 5.9 6.448 6.579 6.448 6.579 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.400 6.444 pw_axpy 1638 11.7 5.975 6.010 5.975 6.010 make_full_inverse_cholesky 13 9.8 0.000 0.000 5.488 5.631 build_kinetic_matrix_low 22 6.9 5.330 5.354 5.415 5.440 calculate_rho_core 11 7.9 0.454 0.455 5.054 5.101 qs_ot_get_derivative 106 11.8 0.002 0.002 4.836 4.836 build_overlap_matrix_low 22 6.9 4.598 4.616 4.671 4.691 multiply_cannon_multrec 4278 15.6 1.839 1.839 4.543 4.561 make_full_single_inverse 13 9.8 0.002 0.002 4.165 4.165 make_images_data 4278 15.6 0.055 0.055 3.939 3.946 transfer_rs2pw_140 234 11.9 2.881 2.898 3.856 3.870 hybrid_alltoall_any 4278 16.6 2.726 2.739 3.709 3.717 copy_dbcsr_to_fm 138 10.8 0.083 0.085 3.523 3.528 transfer_dbcsr_to_fm 13 10.8 0.002 0.002 3.157 3.158 dbcsr_to_fm_plan_create 13 12.8 2.671 2.695 2.963 2.976 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.905 2.945 ot_diis_step 106 11.8 0.005 0.006 2.784 2.784 build_core_ppl 11 7.9 2.647 2.692 2.647 2.692 transfer_pw2rs_140 234 14.5 1.711 1.712 2.662 2.666 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.633 2.634 dbcsr_sym_matrix_vector_mult 1206 12.5 0.035 0.035 2.591 2.593 dbcsr_mm_accdrv_process 9536 16.3 0.747 0.824 2.421 2.438 gev_build_subspace 22 11.5 0.010 0.010 2.429 2.429 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.357 2.357 apply_single 119 13.8 0.001 0.001 2.356 2.357 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.285 2.288 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.240 2.247 2.246 2.253 calculate_dm_sparse 117 9.7 0.001 0.001 2.192 2.192 pw_zero 702 12.6 2.167 2.171 2.167 2.171 qs_init_subsys 1 2.0 0.001 0.001 2.159 2.159 qs_env_setup 1 3.0 0.000 0.000 2.147 2.148 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.147 2.148 pw_env_rebuild 1 5.0 0.000 0.000 2.147 2.148 pw_grid_setup 4 6.0 0.000 0.000 2.077 2.078 pw_grid_setup_internal 4 7.0 0.024 0.025 2.042 2.043 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.921 1.922 qs_create_task_list 11 7.9 0.000 0.000 1.864 1.915 generate_qs_task_list 11 8.9 0.956 0.960 1.864 1.915 qs_ot_get_p 119 10.6 0.001 0.001 1.813 1.815 multiply_cannon_sync_h2d 4278 15.6 1.788 1.804 1.788 1.804 pw_grid_sort 4 8.0 1.237 1.243 1.685 1.693 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.495 1.497 dbcsr_special_finalize 6417 15.6 0.036 0.036 1.488 1.491 dbcsr_complete_redistribute 299 11.7 0.550 0.566 1.333 1.472 dbcsr_merge_single_wm 4278 16.6 0.132 0.134 1.372 1.374 integrate_v_core_rspace 11 7.9 0.156 0.157 1.334 1.336 cp_fm_cholesky_invert 13 10.8 1.302 1.302 1.302 1.302 multiply_cannon_metrocomm1 4278 15.6 0.012 0.012 1.288 1.292 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.133 1.276 calculate_first_density_matrix 1 7.0 0.000 0.000 1.256 1.256 dbcsr_dot 1134 12.2 1.185 1.190 1.255 1.256 jit_kernel_multiply 12 15.0 1.136 1.229 1.136 1.229 pw_scale 585 11.9 1.144 1.144 1.144 1.144 mp_sum_l 6446 13.6 0.748 1.036 0.748 1.036 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 1.001 1.001 dbcsr_sort_data 4278 17.6 0.960 0.963 0.960 0.963 mp_sum_d 3883 11.6 0.811 0.944 0.811 0.944 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=920.005, yerr=0.0 Plot: name="w64SCAN_timings_6cpu_1gpu", title="Timings of w64SCAN with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="rest", label="rest", y=358.578, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=150.024, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=125.674, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=124.09, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.043, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=73.596, 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 0.025 0.027 93.860 93.860 qs_energies 1 2.0 0.001 0.001 92.362 92.362 scf_env_do_scf 1 3.0 0.000 0.000 91.266 91.266 scf_env_do_scf_inner_loop 10 4.0 0.005 0.005 91.266 91.266 qs_scf_new_mos_kp 10 5.0 0.000 0.000 88.665 88.733 do_general_diag_kp 10 6.0 36.174 36.239 88.664 88.732 cp_cfm_geeig_local 15040 7.0 32.971 33.023 32.971 33.023 kpoint_density_transform 10 7.0 0.014 0.014 17.995 17.998 kpoint_density_transform_regul 10 8.0 0.160 0.167 17.972 17.972 kp_density_fft 10 9.0 2.108 2.127 14.242 14.242 k_grid_to_cell_fft 910 10.0 2.876 2.877 10.028 10.096 fft3d_s 28881 11.0 7.124 7.191 7.153 7.222 mp_alltoall_z11v 910 10.0 2.106 2.193 2.106 2.193 qs_ks_update_qs_env 10 5.0 0.000 0.000 1.911 1.979 copy_fm_to_dbcsr 8860 9.0 0.052 0.053 1.868 1.883 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="ZnO", label="ZnO", y=93.86, yerr=0.0 Plot: name="ZnO_timings_6cpu_1gpu", title="Timings of ZnO with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="rest", label="rest", y=12.607, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="do_general_diag_kp", label="do_general_diag_kp", y=36.174, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="cp_cfm_geeig_local", label="cp_cfm_geeig_local", y=32.971, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="fft3d_s", label="fft3d_s", y=7.124, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="k_grid_to_cell_fft", label="k_grid_to_cell_fft", y=2.876, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="kp_density_fft", label="kp_density_fft", y=2.108, 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 0.029 108.654 108.654 qs_energies 1 2.0 0.000 0.000 108.295 108.298 mp2_main 1 3.0 0.000 0.000 101.022 101.025 mp2_gpw_main 1 4.0 0.000 0.000 99.176 99.178 rpa_ri_compute_en 1 5.0 0.000 0.000 90.445 90.448 rpa_num_int 1 6.0 0.001 0.001 90.436 90.439 dbt_total 2336 9.6 0.021 0.021 72.116 72.116 compute_mat_P_omega 1 7.0 0.002 0.002 71.402 71.402 compute_mat_P_omega_contract 10 8.0 5.535 5.559 71.071 71.092 dbt_contract 787 11.0 0.048 0.048 47.696 47.697 dbt_tas_total 1149 12.2 0.140 0.141 37.228 37.228 dbt_tas_multiply 807 12.1 0.003 0.003 36.514 36.515 dbt_tas_dbm 807 14.1 0.006 0.006 28.162 28.162 dbm_multiply 807 16.1 26.838 27.102 26.838 27.102 compute_mat_P_omega_calc_M_occ 250 9.0 5.544 5.562 25.021 25.021 dbt_copy 1107 10.7 0.066 0.067 24.699 24.725 dbt_tas_mm_1N 524 15.1 0.003 0.003 18.302 18.687 dbt_reshape 594 11.8 6.804 7.000 16.655 16.744 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.589 15.590 compute_QP_energies 1 7.0 0.000 0.000 13.106 13.106 compute_self_energy_cubic_gw 1 8.0 0.126 0.129 13.105 13.105 dbt_tas_reserve_blocks_index 3266 14.3 0.697 0.707 10.700 10.734 dbm_reserve_blocks 3634 15.3 10.294 10.317 10.294 10.317 dbt_crop 1042 12.0 6.851 6.923 9.154 9.291 dbt_reserve_blocks_index 2347 13.0 0.335 0.340 8.979 9.055 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.947 8.947 dbt_reserve_blocks_index_array 2289 12.1 0.011 0.011 8.764 8.862 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 8.719 8.719 mp_waitall_2 2656 15.9 8.178 8.344 8.178 8.344 dbt_tas_mm_2 251 15.0 0.003 0.003 7.629 7.630 dbt_communicate_buffer 594 12.8 0.012 0.012 7.268 7.294 scf_env_do_scf 1 3.0 0.000 0.000 6.687 6.687 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.687 6.687 contract_cubic_gw 21 9.0 0.000 0.000 6.459 6.459 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.737 5.761 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.591 5.596 dbcsr_multiply_generic 30 8.1 0.002 0.003 4.806 4.872 multiply_cannon 30 9.1 0.014 0.015 4.609 4.669 multiply_cannon_loop 30 10.1 0.004 0.005 4.550 4.612 dbt_tas_copy 511 11.5 2.543 2.576 4.420 4.502 get_2c_integrals 1 6.0 0.000 0.000 4.018 4.019 multiply_cannon_multrec 60 11.1 0.252 0.252 3.951 3.976 qs_scf_new_mos 17 5.0 0.000 0.000 3.680 3.726 dbcsr_mm_accdrv_process 328 12.3 0.022 0.022 3.407 3.421 jit_kernel_multiply 17 11.6 3.378 3.391 3.378 3.391 compute_2c_integrals 1 7.0 0.000 0.000 3.192 3.192 trace_sigma_gw 21 9.0 0.413 0.440 2.854 2.854 mp_sync 8688 11.6 2.793 2.811 2.793 2.811 fill_fm_L_from_L_loc_non_block 1 8.0 0.000 0.000 2.636 2.659 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.587 2.589 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.240 0.242 2.402 2.556 fill_fm_L_from_L_loc_non_block 1 9.0 2.522 2.545 2.522 2.545 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.453 2.456 build_3c_integrals 5 6.0 1.598 1.641 2.290 2.443 convert_to_new_pgrid 2421 14.1 0.035 0.036 2.415 2.428 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.421 2.423 rebuild_ks_matrix 17 6.0 0.000 0.000 2.413 2.416 dbm_copy 1614 15.1 2.379 2.391 2.379 2.391 dbt_split_copyback 70 10.6 0.907 0.928 2.270 2.272 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=108.654, 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=49.68899999999999, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=26.838, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.294, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=8.178, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.851, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=6.804, yerr=0.0 Running RI-HFX_H2O-32.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-HFX_H2O-32_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.024 205.044 205.044 qs_forces 1 2.0 0.000 0.000 204.574 204.574 rebuild_ks_matrix 7 6.6 0.000 0.000 200.303 200.304 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 200.303 200.304 hfx_ks_matrix 7 8.6 0.000 0.000 196.491 196.492 dbt_total 849 11.0 0.009 0.009 144.958 144.958 hfx_ri_update_ks 7 9.6 0.000 0.000 110.270 110.270 hfx_ri_update_ks_Pmat 7 10.6 22.891 23.080 110.264 110.264 qs_energies 1 3.0 0.000 0.000 105.251 105.252 scf_env_do_scf 1 4.0 0.000 0.000 103.191 103.191 qs_ks_update_qs_env 8 6.0 0.000 0.000 101.037 101.037 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 99.274 99.274 hfx_ri_update_forces 1 7.0 1.095 1.103 86.220 86.220 dbt_contract 207 12.4 0.049 0.049 82.808 82.808 dbt_tas_total 369 13.4 0.078 0.078 68.425 68.425 dbt_tas_multiply 216 13.5 0.001 0.001 65.467 65.467 dbt_copy 423 11.8 0.045 0.046 57.211 57.281 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 54.969 54.969 dbt_tas_dbm 216 15.5 0.002 0.002 50.951 50.952 hfx_ri_forces_Pmat_3c 1 8.0 3.836 3.908 50.773 50.811 init_scf_loop 2 5.0 0.000 0.000 48.220 48.220 dbm_multiply 216 17.5 47.553 47.654 47.553 47.654 dbt_reshape 175 13.2 18.984 19.004 43.515 43.699 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 30.558 30.558 precalc_derivatives 1 8.0 1.954 1.984 29.111 29.111 mp_waitall_2 1022 16.5 23.001 23.137 23.001 23.137 dbt_tas_mm_2 91 16.5 0.001 0.001 21.155 21.155 dbt_communicate_buffer 175 14.2 0.005 0.005 18.804 18.872 dbt_tas_reserve_blocks_index 1323 15.4 1.761 1.777 18.352 18.417 dbt_crop 372 13.7 13.368 13.425 17.264 17.450 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 17.440 17.440 dbm_reserve_blocks 1491 16.3 17.235 17.306 17.235 17.306 dbt_tas_mm_3T 77 17.1 0.000 0.000 15.895 15.897 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 15.628 15.628 build_3c_derivatives 3 9.0 2.558 2.570 15.476 15.479 dbt_reserve_blocks_index 889 14.5 0.646 0.646 14.874 14.899 dbt_reserve_blocks_index_array 859 13.5 0.007 0.007 14.581 14.593 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 14.346 14.346 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.199 11.432 dbt_tas_copy 248 12.5 4.359 4.432 8.227 8.389 mp_sync 2901 12.8 7.301 7.813 7.301 7.813 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.609 5.609 dbt_tas_replicate 168 15.1 2.418 2.456 5.411 5.423 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.848 4.850 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.766 1.775 4.618 4.627 dbt_tas_communicate_buffer 336 16.2 0.006 0.006 4.216 4.285 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=205.044, yerr=0.0 Plot: name="RI-HFX_H2O-32_timings_6cpu_1gpu", title="Timings of RI-HFX_H2O-32 with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="rest", label="rest", y=75.38000000000002, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=47.553, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=23.001, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=22.891, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=18.984, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=17.235, 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 0.012 0.014 105.331 105.332 qs_energies 1 2.0 0.000 0.000 105.129 105.129 mp2_main 1 3.0 0.000 0.000 96.682 96.682 mp2_gpw_main 1 4.0 0.001 0.001 96.121 96.121 mp2_ri_gpw_compute_in 1 5.0 0.570 0.575 50.970 51.023 mp2_ri_gpw_compute_en 1 5.0 0.097 0.100 45.085 45.140 mp2_ri_gpw_compute_in_loop 1 6.0 0.013 0.013 42.658 42.707 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.883 12.973 42.359 42.360 dbcsr_multiply_generic 2666 8.0 0.154 0.155 22.166 22.414 ao_to_mo_and_store_B_mult_1 1328 7.0 0.014 0.014 21.240 21.487 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.739 0.746 16.885 16.888 mp2_eri_3c_integrate_gpw 1328 7.0 0.018 0.019 16.276 16.511 local_gemm 1040 8.0 16.146 16.155 16.146 16.155 make_m2s 5332 9.0 0.055 0.055 12.461 12.537 make_images 5332 10.0 2.241 2.247 12.279 12.358 multiply_cannon 2666 9.0 0.405 0.409 9.039 9.362 make_images_data 5332 11.0 0.070 0.071 8.356 8.447 hybrid_alltoall_any 5332 12.0 8.160 8.256 8.185 8.280 multiply_cannon_loop 2666 10.0 0.203 0.203 7.888 8.203 fft_wrap_pw1pw2 26668 10.4 0.146 0.149 7.799 8.020 integrate_v_rspace 1338 8.0 1.063 1.067 7.842 7.902 get_2c_integrals 1 6.0 0.004 0.004 7.735 7.740 scf_env_do_scf 1 3.0 0.000 0.000 7.495 7.496 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 7.495 7.496 collocate_function 1328 8.0 5.219 5.288 7.321 7.496 compute_2c_integrals 1 7.0 0.008 0.008 7.176 7.177 compute_2c_integrals_loop_lm 1 8.0 0.023 0.024 6.899 6.993 mp2_eri_2c_integrate_gpw 1 9.0 2.087 2.139 6.875 6.969 mp2_ri_gpw_compute_en_comm 221 7.0 1.047 1.059 6.103 6.162 qs_scf_new_mos 10 5.0 0.000 0.000 5.836 5.846 grid_integrate_task_list 1338 9.0 5.417 5.468 5.417 5.468 mp2_ri_gpw_compute_en_ener 1040 7.0 5.336 5.373 5.336 5.373 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.381 3.397 4.886 4.920 fft_wrap_pw1pw2_20 10647 11.4 0.024 0.024 4.556 4.778 multiply_cannon_multrec 2676 11.0 1.954 2.137 4.147 4.399 pw_gpu_r3dc1d_3d 13282 12.2 3.868 4.132 3.868 4.132 mp_sendrecv_dm3 442 8.0 4.023 4.076 4.023 4.076 eigensolver 11 5.8 0.001 0.002 3.382 3.387 copy_dbcsr_to_fm 1351 8.0 0.088 0.089 3.290 3.317 potential_pw2rs 2666 10.0 0.103 0.105 2.726 2.776 pw_gpu_c1dr3d_3d 13280 12.7 2.705 2.744 2.705 2.744 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.697 2.698 cp_fm_diag_elpa_base 11 7.8 2.611 2.630 2.696 2.696 collocate_single_gaussian 1328 10.0 0.097 0.102 2.290 2.312 fft_wrap_pw1pw2_10 15957 11.5 0.022 0.023 2.304 2.306 replicate_iaK_2intgroup 1 6.0 2.150 2.152 2.290 2.292 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.168 2.232 fill_local_i_aL 884 7.5 2.185 2.197 2.185 2.197 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=105.331, yerr=0.0 Plot: name="RI-MP2_ammonia_timings_6cpu_1gpu", title="Timings of RI-MP2_ammonia with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="rest", label="rest", y=57.389, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=16.146, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="mp2_ri_gpw_compute_en_RI_loop", label="mp2_ri_gpw_compute_en_RI_loop", y=12.883, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.16, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.417, 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=5.336, 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 0.098 0.106 197.846 197.846 qs_energies 1 2.0 0.000 0.000 196.716 196.717 scf_env_do_scf 1 3.0 0.000 0.000 182.566 182.566 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 182.566 182.566 qs_ks_update_qs_env 15 5.0 0.000 0.000 85.490 85.505 rebuild_ks_matrix 15 6.0 0.000 0.000 85.280 85.295 qs_ks_build_kohn_sham_matrix 15 7.0 0.004 0.004 85.280 85.295 qs_scf_new_mos 15 5.0 0.117 0.118 64.884 64.903 fft_wrap_pw1pw2 1071 10.6 0.028 0.028 54.674 54.677 eigensolver 15 6.0 0.002 0.002 46.444 46.516 qs_vxc_create 15 8.0 0.108 0.108 42.430 42.434 sum_up_and_integrate 15 8.0 0.001 0.001 41.299 41.312 integrate_v_rspace 15 9.0 0.047 0.048 41.271 41.284 grid_integrate_task_list 15 10.0 34.037 34.052 34.037 34.052 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.598 29.601 calculate_rho_elec 16 6.0 0.188 0.189 29.598 29.601 cp_fm_diag_elpa 15 7.0 0.000 0.000 28.448 28.454 cp_fm_diag_elpa_base 15 8.0 26.645 27.202 28.443 28.443 fft_wrap_pw1pw2_150 735 11.9 0.005 0.005 27.726 27.747 calculate_vxc_nlvdw 15 9.0 1.147 1.150 27.672 27.675 pw_gpu_c1dr3d_3d_ps 555 12.7 5.687 5.697 27.497 27.512 pw_gpu_r3dc1d_3d_ps 516 12.6 5.900 5.984 27.143 27.161 grid_collocate_task_list 16 7.0 17.375 17.397 17.375 17.397 cp_fm_cholesky_restore 45 7.0 16.101 16.811 16.101 16.811 copy_dbcsr_to_fm 16 5.9 0.492 0.509 15.729 15.760 dbcsr_to_fm_plan_create 16 6.9 13.864 14.126 14.831 14.847 fft_wrap_pw1pw2_200 212 11.3 0.001 0.001 14.349 14.395 vdW_theta_forward 15 10.0 0.605 0.607 12.408 12.413 density_rs2pw 16 7.0 0.002 0.002 12.026 12.052 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.185 10.185 vdW_theta_inverse 15 10.0 0.413 0.418 9.877 9.880 mp_alltoall_z22v 1071 14.6 9.224 9.357 9.224 9.357 pw_gpu_ffc 555 13.7 9.098 9.121 9.098 9.121 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.909 8.926 pw_gpu_cff 516 13.6 8.854 8.860 8.854 8.860 xc_vxc_pw_create 15 9.0 0.187 0.189 8.019 8.026 potential_pw2rs 15 10.0 0.007 0.007 7.187 7.188 pw_gpu_fg 516 13.6 7.030 7.037 7.030 7.037 pw_gpu_sf 555 13.7 6.863 6.871 6.863 6.871 x_to_yz 555 13.7 0.971 0.974 5.817 5.842 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.646 5.648 yz_to_x 516 13.6 0.924 0.926 5.303 5.405 xc_pw_derive 90 11.0 0.001 0.001 5.080 5.083 build_core_ppnl 1 5.0 4.898 4.936 4.898 4.936 prepare_nlvdw_density 15 9.0 0.076 0.077 4.914 4.915 cp_fm_uplo_to_full 30 8.0 3.689 4.879 3.689 4.879 xc_rho_set_and_dset_create 15 10.0 0.135 0.135 4.397 4.414 gspace_mixing 14 5.0 0.133 0.134 4.219 4.219 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=197.846, 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=89.82400000000001, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.037, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=26.645, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.375, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=16.101, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="dbcsr_to_fm_plan_create", label="dbcsr_to_fm_plan_create", y=13.864, 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 2.000 2.003 166.852 166.852 qs_energies 1 2.0 0.000 0.000 164.753 164.754 ls_scf 1 3.0 0.000 0.000 157.184 157.188 ls_scf_main 1 4.0 0.000 0.001 145.386 145.388 density_matrix_trs4 5 5.0 0.004 0.004 116.039 116.072 dbcsr_multiply_generic 95 6.2 0.164 0.164 100.066 100.067 multiply_cannon 95 7.2 1.719 2.110 70.240 70.855 multiply_cannon_loop 95 8.2 0.177 0.177 58.677 59.206 multiply_cannon_multrec 190 9.2 44.854 45.191 50.255 50.531 ls_scf_dm_to_ks 5 5.0 0.000 0.000 27.410 27.441 make_m2s 190 7.2 0.015 0.015 24.974 25.066 make_images 190 8.2 5.577 5.748 24.395 24.487 matrix_ls_to_qs 5 6.0 0.000 0.000 18.219 18.305 dbcsr_complete_redistribute 11 7.5 10.935 11.002 15.432 15.471 matrix_decluster 5 7.0 0.000 0.000 14.068 14.114 arnoldi_extremal 6 6.2 0.000 0.000 12.131 12.133 arnoldi_normal_ev 6 7.2 0.005 0.005 12.130 12.133 build_subspace 12 8.2 0.034 0.034 11.876 11.877 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.062 11.180 dbcsr_matrix_vector_mult 310 9.0 0.079 0.080 10.720 10.732 rebuild_ks_matrix 6 7.2 0.000 0.000 10.679 10.680 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.679 10.680 make_images_data 190 9.2 0.007 0.007 10.228 10.378 build_dftb_coulomb 6 9.2 0.837 0.844 10.369 10.370 dbcsr_matrix_vector_mult_local 310 10.0 10.180 10.193 10.184 10.197 ls_scf_init_scf 1 4.0 0.000 0.000 10.049 10.052 hybrid_alltoall_any 201 10.0 6.692 6.860 9.835 9.985 tb_ewald_overlap 6 10.2 9.180 9.340 9.180 9.340 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.135 8.137 dbcsr_finalize 277 7.6 0.088 0.092 7.928 8.087 calculate_norms 380 9.2 7.811 8.017 7.811 8.017 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.505 7.506 dbcsr_merge_all 247 8.6 1.659 1.784 7.303 7.441 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 7.356 7.359 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.823 6.897 build_neighbor_lists_sab_tbe 1 5.0 6.627 6.700 6.627 6.700 setup_rec_index_2d 190 8.2 5.210 5.247 5.210 5.247 dbcsr_copy 443 8.0 0.974 0.985 5.138 5.167 dbcsr_data_new 3509 9.3 4.616 5.034 4.616 5.034 dbcsr_special_finalize 285 9.2 0.005 0.005 4.886 4.898 dbcsr_add_d 130 6.0 0.001 0.001 4.608 4.736 dbcsr_add_anytype 130 7.0 1.877 1.883 4.608 4.736 dbcsr_sort_indices 643 10.1 4.642 4.647 4.642 4.647 dbcsr_dot 66 6.3 3.931 3.936 4.240 4.502 dbcsr_mm_accdrv_process 8119 10.0 0.442 0.506 4.305 4.340 dbcsr_copy_into_existing 5 8.0 4.150 4.191 4.151 4.191 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.638 3.980 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.637 3.979 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.607 3.949 dbcsr_mm_accdrv_init 95 11.2 0.232 0.304 3.607 3.948 dbcsr_mm_accdrv_process_sort 8119 11.0 3.801 3.834 3.801 3.834 tree_to_linear_d 11 10.5 3.618 3.623 3.618 3.623 mp_waitall_1 2666 10.6 3.518 3.586 3.518 3.586 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=166.852, yerr=0.0 Plot: name="bench_dftb_timings_6cpu_1gpu", title="Timings of bench_dftb with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="rest", label="rest", y=83.89200000000001, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=44.854, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=10.935, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=10.18, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.18, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.811, 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 0.005 0.006 48.937 48.937 lib_test 1 2.0 0.000 0.000 48.928 48.928 dbcsr_run_tests 3 3.0 0.000 0.000 48.928 48.928 test_multiplies_multiproc 3 4.0 0.001 0.001 37.801 37.861 dbcsr_multiply_generic 9 5.0 0.002 0.002 29.001 29.003 multiply_cannon 9 6.0 0.142 0.263 19.077 19.450 multiply_cannon_loop 9 7.0 0.003 0.003 17.530 17.668 multiply_cannon_multrec 18 8.0 9.295 9.529 16.313 16.435 dbcsr_make_random_matrix 9 4.0 7.699 7.763 10.993 11.051 dbcsr_finalize 27 5.7 0.001 0.001 7.446 7.449 dbcsr_merge_all 18 6.5 3.670 3.685 7.330 7.339 dbcsr_mm_accdrv_process 8199 9.0 1.314 1.516 6.813 6.921 dbcsr_redistribute 9 5.0 3.601 3.632 6.070 6.091 make_m2s 18 6.0 0.001 0.001 5.116 5.125 make_images 18 7.0 0.345 0.346 5.079 5.088 dbcsr_mm_accdrv_process_sort 8199 10.0 4.702 4.727 4.702 4.727 make_images_data 18 8.0 0.001 0.001 3.027 3.036 hybrid_alltoall_any 18 9.0 2.491 2.496 2.985 2.994 mp_alltoall_d11v 27 6.0 2.172 2.195 2.172 2.195 tree_to_linear_d 9 7.0 1.892 1.895 1.892 1.895 dbcsr_data_copy_aa2 18 7.5 1.633 1.637 1.633 1.637 dbcsr_data_release 507 7.7 1.411 1.412 1.411 1.412 dbcsr_data_new 354 7.4 0.983 1.106 0.983 1.106 jit_kernel_multiply 6 10.0 0.797 1.083 0.797 1.083 dbcsr_checksum 6 5.0 1.038 1.060 1.061 1.061 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=48.937, yerr=0.0 Plot: name="dbcsr_timings_6cpu_1gpu", title="Timings of dbcsr with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="rest", label="rest", y=19.97, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.295, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.699, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.702, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.67, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.601, 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 0.050 211.590 211.590 qs_mol_dyn_low 1 2.0 0.004 0.004 210.012 210.050 qs_forces 6 3.8 0.001 0.001 130.087 130.087 qs_energies 6 4.8 0.001 0.001 122.509 122.509 scf_env_do_scf 6 5.8 0.000 0.000 115.527 115.527 scf_env_do_scf_inner_loop 113 6.2 0.005 0.008 108.255 108.255 velocity_verlet 5 3.0 0.003 0.003 102.415 102.465 rebuild_ks_matrix 119 8.1 0.001 0.001 89.282 89.282 qs_ks_build_kohn_sham_matrix 119 9.1 0.025 0.025 89.281 89.282 qs_ks_update_qs_env 119 7.3 0.001 0.001 84.178 84.178 fft_wrap_pw1pw2 2059 12.4 0.040 0.041 70.344 70.350 fft_wrap_pw1pw2_150 1321 13.9 0.008 0.008 67.422 67.462 qs_vxc_create 119 10.1 0.002 0.002 56.372 56.373 xc_vxc_pw_create 119 11.1 1.557 1.558 56.370 56.371 qmmm_el_coupling 6 3.8 0.000 0.000 42.447 42.456 qmmm_elec_with_gaussian 6 4.8 0.037 0.037 42.440 42.449 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 39.950 40.908 xc_pw_derive 714 13.1 0.008 0.008 39.284 39.301 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.496 10.548 37.766 37.796 qmmm_elec_gaussian_low_G 6 6.8 35.040 35.969 35.040 35.969 qmmm_forces 6 3.8 0.001 0.002 34.554 34.554 qmmm_forces_with_gaussian 6 4.8 0.049 0.049 33.597 34.137 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 32.142 32.678 pw_gpu_r3dc1d_3d_ps 964 14.0 9.575 9.620 32.526 32.551 xc_rho_set_and_dset_create 119 12.1 2.486 2.499 28.114 28.129 qmmm_forces_gaussian_low_G 6 6.8 26.929 27.410 26.929 27.410 xc_pw_divergence 119 12.1 0.005 0.005 26.303 26.305 qs_rho_update_rho_low 119 7.3 0.001 0.001 23.639 23.883 calculate_rho_elec 119 8.3 1.127 1.128 23.638 23.882 mp_alltoall_z22v 2059 16.4 18.097 18.262 18.097 18.262 density_rs2pw 119 9.3 0.007 0.007 17.311 17.564 sum_up_and_integrate 119 10.1 0.004 0.004 16.400 16.451 integrate_v_rspace 119 11.1 0.022 0.022 16.219 16.269 x_to_yz 1095 15.8 2.273 2.289 12.137 12.209 dbcsr_multiply_generic 2616 12.3 0.103 0.104 11.303 11.449 potential_pw2rs 119 12.1 0.034 0.034 10.468 10.469 yz_to_x 964 15.0 1.790 1.803 10.024 10.089 multiply_cannon 2616 13.3 0.228 0.229 9.580 9.886 multiply_cannon_loop 2616 14.3 0.266 0.267 9.076 9.378 qs_ks_ddapc 119 10.1 0.002 0.002 9.328 9.336 pw_gpu_sf 1095 15.8 8.535 8.539 8.535 8.539 pw_gpu_fg 964 15.0 7.895 7.964 7.895 7.964 init_scf_loop 6 6.8 0.000 0.000 7.269 7.270 qs_scf_new_mos 113 7.2 0.001 0.001 7.210 7.210 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.209 7.209 ot_scf_mini 113 9.2 0.002 0.002 6.920 6.921 multiply_cannon_multrec 5232 15.3 3.193 3.231 6.687 6.711 pw_gpu_ffc 1095 15.8 6.580 6.587 6.580 6.587 grid_integrate_task_list 119 12.1 5.729 5.781 5.729 5.781 xc_functional_eval 238 13.1 0.003 0.003 5.347 5.355 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.212 5.268 qmmm_forces_with_gaussian_LG 6 7.8 5.212 5.268 5.212 5.268 grid_collocate_task_list 119 9.3 5.169 5.171 5.169 5.171 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.135 5.135 pw_gpu_cff 964 15.0 4.966 4.989 4.966 4.989 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 4.910 4.939 qmmm_elec_with_gaussian_LG 6 7.8 4.909 4.938 4.909 4.938 ot_mini 113 10.2 0.001 0.001 4.790 4.790 pw_poisson_solve 125 9.9 0.003 0.003 4.757 4.760 init_scf_run 6 5.8 0.000 0.000 4.565 4.565 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.565 4.565 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=211.59, yerr=0.0 Plot: name="MQAE_single_node_timings_6cpu_1gpu", title="Timings of MQAE_single_node with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="rest", label="rest", y=111.453, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=35.04, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=26.929, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.097, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.496, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.575, yerr=0.0 Summary: Performance test took 42 minutes. Status: OK ---> Removed intermediate container d13ee12e8969 ---> b88e7197507d Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 38f99dc4df29 ---> Removed intermediate container 38f99dc4df29 ---> 92481370b4b9 Step 47/47 : ENTRYPOINT [] ---> Running in bbbf39b0a9a0 ---> Removed intermediate container bbbf39b0a9a0 ---> af283a4d7d86 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built af283a4d7d86 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: 2026-10-13 01:13:21+00:00