StartDate: 2026-07-30 07:12:56+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: b2ae3e3287c061b7fdf613e4c6d27b10e0b2f084 CommitTime: 2026-07-30 07:13:00 +0200 CommitAuthor: Jiacheng Xu CommitSubject: build: add Spack support for cuSOLVERMp (#5624) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=b2ae3e3287c061b7fdf613e4c6d27b10e0b2f084 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 424MB Step 1/46 : FROM nvidia/cuda:12.9.1-devel-ubuntu24.04 12.9.1-devel-ubuntu24.04: Pulling from nvidia/cuda 32f112e3802c: Pulling fs layer 644e9b203583: Pulling fs layer 02559cd4bc8d: Pulling fs layer 2cd52cbb1ebe: Pulling fs layer 6e8af4fd0a07: Pulling fs layer 15a17189b2df: Pulling fs layer 02cb0e091e33: Pulling fs layer 9c3d619183d2: Pulling fs layer 7f7602a82106: Pulling fs layer 5a2aba542b08: Pulling fs layer 6cb9b761b877: Pulling fs layer 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 2cd52cbb1ebe: Waiting 6cb9b761b877: Waiting 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 644e9b203583: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Verifying Checksum 9c3d619183d2: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 7f7602a82106: Download complete 6cb9b761b877: Verifying Checksum 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: Verifying Checksum 15a17189b2df: Download complete 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/46 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/46 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/46 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/46 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/46 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/46 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> ae920e0abda3 Step 8/46 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 94839a704e2d Step 9/46 : RUN mkdir scripts ---> Using cache ---> 433a8b0a0499 Step 10/46 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./scripts/ ---> Using cache ---> c7e42de29b66 Step 11/46 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 1ec62cc7d3a3 Step 12/46 : 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 ---> c7d656c6eae5 Step 13/46 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> f7624467153c Step 14/46 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 0631998b9c97 Step 15/46 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> e777f875a22c Step 16/46 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 6d313bada6c8 Step 17/46 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 61760170fa62 Step 18/46 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 19c3800706ca Step 19/46 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> a3ef239b4ed4 Step 20/46 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> a9aacbe5ec3f Step 21/46 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> c38cbbd52945 Step 22/46 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> 697922a456c1 Step 23/46 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 7449afbb855a Step 24/46 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 53a93a057f2a Step 25/46 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> a39a86f77b44 Step 26/46 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> df29177b0cc1 Step 27/46 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> f0637ab9d2a4 Step 28/46 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> c25f915c149d Step 29/46 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> 2e57c561b637 Step 30/46 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 7dcc3f5c7514 Step 31/46 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> b00a59d03bd2 Step 32/46 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> 76150fbe8250 Step 33/46 : WORKDIR /opt/cp2k ---> Using cache ---> ff2648c9aec3 Step 34/46 : COPY ./src ./src ---> Using cache ---> fc39c8a60751 Step 35/46 : COPY ./data ./data ---> Using cache ---> 660979e1896e Step 36/46 : COPY ./tools/build_utils ./tools/build_utils ---> Using cache ---> 6448a1f4d87f Step 37/46 : COPY ./cmake ./cmake ---> ec3a60a7250d Step 38/46 : COPY ./CMakeLists.txt . ---> 52a9675f6acd Step 39/46 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 890f9091ab69 Step 40/46 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 7fd064e3013f ==================== Building CP2K ==================== -- The Fortran compiler identification is GNU 13.3.0 -- The C compiler identification is GNU 13.3.0 -- The CXX compiler identification is GNU 13.3.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/bin/gfortran - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/gcc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/g++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found PkgConfig: /usr/bin/pkg-config (found version "1.8.1") -- Found Python: /usr/bin/python3.12 (found version "3.12.3") found components: Interpreter -- Found MPI_C: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so (found version "5.0") -- Found MPI_CXX: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so (found version "5.0") -- Found MPI_Fortran: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpifort.so (found version "5.0") -- Found MPI: TRUE (found version "5.0") found components: C CXX Fortran -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE -- Found MPI: TRUE (found version "5.0") found components: CXX C Fortran -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: CXX C Fortran -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS) -- Checking for module 'openblas' -- Found openblas, version 0.3.33 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.33/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 -- 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 "2.1.1") found components: C Fortran -- Found MPI: TRUE (found version "5.0") found components: CXX -- Found OPENBLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.33/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 -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- multicharge: Find installed package -- DFTD4: found version 4.2.0, using v4.2+ API -- toml-f: Find installed package -- s-dftd3: Find installed package -- DFTD4: found version 4.2.0, using v4.2+ API -- 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 "2.1.1") 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-0.3.33/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-0.3.33/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-0.3.33/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so - LAPACK - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.33/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.33/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 - HDF5 - Include directories: /opt/cp2k-toolchain/install/hdf5-2.1.1/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) - Spglib - LibSMEAGOL - MiMiC - DLA-Future - PLUMED - LibFCI - GauXC - Libvori - LibTorch - TREXIO - OpenPMD - GreenX After building and installing CP2K, run the regtests with: /opt/cp2k/tests/do_regtest.py /opt/cp2k/bin psmp -- Configuring done (13.0s) -- Generating done (0.5s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 7fd064e3013f ---> ad5b5478d22c Step 41/46 : COPY ./benchmarks ./benchmarks ---> 126bfe6c1c4c Step 42/46 : COPY ./tools/regtesting ./tools/regtesting ---> 2c2beae27f06 Step 43/46 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> c58a0d76bfa7 Step 44/46 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 0792a6714065 ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 cosma libxs libxsmm dbcsr_acc libdftd4 dftd4_v4_2 s_dftd3 mctc-lib tblite sirius offload_cuda spla_gemm_offloading libvdwxc hdf5 libGint ========== Checking Benchmark Inputs ========= Found 83 input files and 0 errors. ========== Running Performance Test ========== Plot: name="total_timings_6cpu_1gpu", title="Total Timings with 6 CPU Cores and 1 GPU", ylabel="time [s]" Running H2O-64.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.031 0.032 103.721 103.721 qs_mol_dyn_low 1 2.0 0.005 0.005 103.294 103.297 qs_forces 11 3.9 0.002 0.002 103.242 103.242 qs_energies 11 4.9 0.001 0.001 91.516 91.517 scf_env_do_scf 11 5.9 0.001 0.001 75.738 75.738 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 64.563 64.563 velocity_verlet 10 3.0 0.002 0.002 64.304 64.323 rebuild_ks_matrix 119 8.3 0.001 0.001 27.713 27.719 qs_ks_build_kohn_sham_matrix 119 9.3 0.021 0.021 27.712 27.718 dbcsr_multiply_generic 2286 12.5 0.162 0.162 26.159 26.193 qs_ks_update_qs_env 119 7.6 0.001 0.001 25.735 25.743 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.335 22.356 calculate_rho_elec 119 8.7 0.914 0.920 22.334 22.355 qs_scf_new_mos 108 7.5 0.001 0.001 21.546 21.555 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.545 21.554 ot_scf_mini 108 9.5 0.003 0.003 19.528 19.531 fft_wrap_pw1pw2 1201 11.6 0.023 0.024 16.953 16.973 sum_up_and_integrate 119 10.3 0.003 0.003 14.604 14.665 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.584 14.604 integrate_v_rspace 119 11.3 0.362 0.363 14.503 14.563 multiply_cannon 2286 13.5 0.367 0.371 13.047 13.063 multiply_cannon_loop 2286 14.5 0.286 0.289 11.867 11.916 make_m2s 4572 13.5 0.049 0.049 11.382 11.415 ot_mini 108 10.5 0.001 0.001 11.373 11.379 make_images 4572 14.5 1.177 1.191 11.193 11.225 density_rs2pw 119 9.7 0.009 0.009 11.059 11.152 init_scf_loop 11 6.9 0.001 0.001 11.089 11.089 grid_collocate_task_list 119 9.7 10.330 10.398 10.330 10.398 pw_gpu_r3dc1d_3d_ps 606 13.1 2.353 2.359 8.690 8.707 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.002 8.405 8.594 pw_gpu_c1dr3d_3d_ps 595 14.2 2.233 2.243 8.233 8.268 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.198 8.198 prepare_preconditioner 11 7.9 0.000 0.000 7.736 7.737 make_preconditioner 11 8.9 0.000 0.000 7.736 7.737 grid_integrate_task_list 119 12.3 7.598 7.659 7.598 7.659 qs_ot_get_derivative 108 11.5 0.002 0.002 6.956 6.964 init_scf_run 11 5.9 0.000 0.000 6.910 6.910 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.910 6.910 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.538 6.798 hybrid_alltoall_any 4725 16.4 4.978 5.006 6.777 6.797 make_images_data 4572 15.5 0.061 0.062 6.651 6.682 potential_pw2rs 119 12.3 0.037 0.037 6.542 6.543 multiply_cannon_multrec 4572 15.5 2.064 2.082 6.377 6.398 build_core_ppl_forces 11 5.9 4.289 4.434 4.289 4.434 ot_diis_step 108 11.5 0.006 0.006 4.393 4.393 mp_alltoall_z22v 1201 15.6 4.384 4.388 4.384 4.388 build_core_hamiltonian_matrix 11 6.9 0.001 0.002 4.150 4.214 wfi_extrapolate 11 7.9 0.001 0.001 4.124 4.124 dbcsr_mm_accdrv_process 9594 16.2 0.511 0.681 3.900 3.920 mp_waitall_1 64495 16.9 3.770 3.810 3.770 3.810 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.797 3.802 apply_single 119 13.6 0.001 0.001 3.797 3.802 dbcsr_complete_redistribute 329 12.2 1.323 1.346 3.463 3.729 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.619 3.665 qs_ot_get_p 119 10.4 0.002 0.002 3.484 3.490 calculate_dm_sparse 119 9.5 0.001 0.001 3.411 3.425 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.126 3.126 multiply_cannon_sync_h2d 4572 15.5 3.002 3.049 3.002 3.049 jit_kernel_multiply 13 15.8 2.747 2.902 2.747 2.902 transfer_rs2pw 487 10.6 0.009 0.009 2.693 2.849 qs_create_task_list 11 7.9 0.000 0.000 2.736 2.848 generate_qs_task_list 11 8.9 1.244 1.261 2.736 2.848 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.776 2.776 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.714 2.719 yz_to_x 606 14.1 0.466 0.468 2.701 2.707 pw_poisson_solve 119 10.3 0.003 0.003 2.698 2.701 x_to_yz 595 15.2 0.498 0.499 2.646 2.659 cp_fm_cholesky_invert 11 10.9 2.465 2.465 2.465 2.465 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.402 2.405 transfer_rs2pw_140 130 11.5 1.570 1.571 2.241 2.396 calculate_first_density_matrix 1 7.0 0.000 0.000 2.332 2.332 qs_ot_p2m_diag 50 11.0 0.090 0.091 2.255 2.255 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.240 2.242 pw_gpu_fg 606 14.1 2.214 2.238 2.214 2.238 build_core_ppl 11 7.9 2.120 2.163 2.120 2.163 dbcsr_special_finalize 6858 15.5 0.044 0.044 2.121 2.139 transfer_dbcsr_to_fm 11 10.9 0.001 0.002 2.107 2.111 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=103.721, yerr=0.0 Plot: name="H2O-64_timings_6cpu_1gpu", title="Timings of H2O-64 with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="rest", label="rest", y=72.142, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.33, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.598, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.978, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.384, 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 0.027 0.028 94.898 94.898 qs_mol_dyn_low 1 2.0 0.005 0.005 94.423 94.426 qs_forces 11 3.9 0.002 0.002 94.373 94.373 qs_energies 11 4.9 0.001 0.001 82.693 82.694 scf_env_do_scf 11 5.9 0.001 0.001 66.255 66.255 velocity_verlet 10 3.0 0.002 0.002 59.794 59.811 scf_env_do_scf_inner_loop 96 6.5 0.005 0.008 55.111 55.111 rebuild_ks_matrix 107 8.3 0.001 0.001 25.248 25.248 qs_ks_build_kohn_sham_matrix 107 9.3 0.018 0.019 25.247 25.247 dbcsr_multiply_generic 1966 12.4 0.141 0.144 23.706 23.728 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.118 23.118 qs_scf_new_mos 96 7.5 0.001 0.001 19.047 19.048 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.046 19.047 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.772 17.789 calculate_rho_elec 107 8.7 0.822 0.828 17.771 17.788 ot_scf_mini 96 9.5 0.003 0.003 17.267 17.267 fft_wrap_pw1pw2 1081 11.6 0.021 0.021 15.314 15.355 sum_up_and_integrate 107 10.3 0.003 0.003 13.508 13.531 integrate_v_rspace 107 11.3 0.322 0.323 13.418 13.441 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.155 13.209 multiply_cannon 1966 13.4 0.318 0.321 11.988 11.996 init_scf_loop 11 6.9 0.000 0.000 11.057 11.057 multiply_cannon_loop 1966 14.4 0.240 0.241 10.994 10.999 make_m2s 3932 13.4 0.043 0.043 10.186 10.205 ot_mini 96 10.5 0.001 0.001 10.072 10.074 density_rs2pw 107 9.7 0.008 0.008 9.943 10.072 make_images 3932 14.4 1.066 1.072 10.018 10.037 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.962 8.962 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.395 8.512 pw_gpu_r3dc1d_3d_ps 546 13.1 2.116 2.135 7.868 7.877 prepare_preconditioner 11 7.9 0.000 0.000 7.703 7.707 make_preconditioner 11 8.9 0.000 0.000 7.703 7.707 pw_gpu_c1dr3d_3d_ps 535 14.2 1.998 2.018 7.418 7.450 grid_integrate_task_list 107 12.3 7.212 7.235 7.212 7.235 grid_collocate_task_list 107 9.7 6.968 7.056 6.968 7.056 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.526 6.781 init_scf_run 11 5.9 0.000 0.000 6.780 6.780 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.779 6.779 qs_ot_get_derivative 96 11.5 0.002 0.002 6.215 6.215 hybrid_alltoall_any 4079 16.3 4.448 4.475 6.077 6.077 multiply_cannon_multrec 3932 15.4 1.811 1.822 6.061 6.065 make_images_data 3932 15.4 0.053 0.053 5.953 5.963 potential_pw2rs 107 12.3 0.033 0.034 5.883 5.884 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.425 4.460 build_core_ppl_forces 11 5.9 4.243 4.341 4.243 4.341 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.166 4.218 mp_alltoall_z22v 1081 15.6 3.928 3.998 3.928 3.998 dbcsr_mm_accdrv_process 8450 16.1 0.757 0.923 3.902 3.910 wfi_extrapolate 11 7.9 0.001 0.001 3.868 3.868 ot_diis_step 96 11.5 0.005 0.005 3.836 3.836 dbcsr_complete_redistribute 317 12.2 1.316 1.321 3.574 3.833 qs_create_task_list 11 7.9 0.000 0.000 3.537 3.555 generate_qs_task_list 11 8.9 1.549 1.570 3.537 3.555 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.384 3.387 apply_single 107 13.6 0.001 0.001 3.384 3.387 mp_waitall_1 55487 16.8 3.332 3.386 3.332 3.386 calculate_dm_sparse 107 9.5 0.001 0.001 3.220 3.221 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.162 3.162 qs_ot_get_p 107 10.4 0.001 0.001 3.051 3.054 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.819 2.819 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.807 2.817 multiply_cannon_sync_h2d 3932 15.4 2.754 2.787 2.754 2.787 jit_kernel_multiply 12 15.7 2.571 2.738 2.571 2.738 transfer_rs2pw 439 10.6 0.008 0.008 2.436 2.592 calculate_first_density_matrix 1 7.0 0.000 0.000 2.463 2.463 yz_to_x 546 14.1 0.415 0.419 2.412 2.446 cp_fm_cholesky_invert 11 10.9 2.432 2.432 2.432 2.432 pw_poisson_solve 107 10.3 0.003 0.003 2.417 2.421 x_to_yz 535 15.2 0.439 0.442 2.370 2.399 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.275 2.275 transfer_dbcsr_to_fm 11 10.9 0.001 0.002 2.205 2.216 transfer_rs2pw_140 118 11.5 1.418 1.434 2.030 2.194 build_core_ppl 11 7.9 2.133 2.170 2.133 2.170 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.087 2.089 build_kinetic_matrix_low 22 6.9 1.958 1.964 2.063 2.069 pw_gpu_fg 546 14.1 2.045 2.059 2.045 2.059 build_overlap_matrix_low 22 6.9 1.929 1.932 2.027 2.031 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.766 2.025 qs_ot_p2m_diag 44 11.0 0.080 0.082 1.995 1.996 dbcsr_special_finalize 5898 15.4 0.037 0.038 1.898 1.905 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=94.898, yerr=0.0 Plot: name="H2O-64_nonortho_timings_6cpu_1gpu", title="Timings of H2O-64_nonortho with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="rest", label="rest", y=68.09899999999999, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.212, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.968, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.448, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.243, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=3.928, 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 0.043 0.044 242.402 242.402 qs_mol_dyn_low 1 2.0 0.005 0.005 241.654 241.658 qs_forces 11 3.9 0.002 0.002 241.603 241.603 qs_energies 11 4.9 0.001 0.001 209.731 209.731 velocity_verlet 10 3.0 0.001 0.002 190.169 190.187 scf_env_do_scf 11 5.9 0.001 0.002 188.709 188.710 scf_env_do_scf_inner_loop 106 6.8 0.006 0.008 164.572 164.572 rebuild_ks_matrix 117 8.5 0.001 0.001 124.333 124.334 qs_ks_build_kohn_sham_matrix 117 9.5 0.020 0.020 124.333 124.333 qs_ks_update_qs_env 120 7.8 0.001 0.001 110.587 110.587 fft_wrap_pw1pw2 2000 12.9 0.045 0.045 68.879 68.889 qs_vxc_create 117 10.5 0.004 0.004 65.898 65.901 xc_vxc_pw_create 117 11.5 1.478 1.499 65.894 65.897 fft_wrap_pw1pw2_200 1298 14.3 0.009 0.009 65.268 65.295 qs_rho_update_rho_low 117 7.9 0.001 0.001 61.196 61.205 calculate_rho_elec 117 8.9 1.244 1.247 61.195 61.205 sum_up_and_integrate 117 10.5 0.003 0.003 44.306 44.435 integrate_v_rspace 117 11.5 0.217 0.217 44.117 44.245 grid_collocate_task_list 117 9.9 41.738 41.882 41.738 41.882 xc_rho_set_and_dset_create 117 12.5 0.923 0.929 38.629 38.671 xc_pw_derive 702 13.5 0.010 0.010 38.280 38.296 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.321 10.344 36.871 36.908 grid_integrate_task_list 117 12.5 33.060 33.206 33.060 33.206 pw_gpu_r3dc1d_3d_ps 947 14.5 9.369 9.487 31.951 31.998 xc_pw_divergence 117 12.5 0.006 0.006 25.392 25.424 init_scf_loop 14 6.8 0.001 0.001 24.070 24.071 mp_alltoall_z22v 2000 16.9 18.489 18.571 18.489 18.571 dbcsr_multiply_generic 2035 12.5 0.147 0.148 18.306 18.453 density_rs2pw 117 9.9 0.010 0.010 18.185 18.347 xc_functional_eval 117 13.5 0.002 0.002 17.783 17.796 pbe_lda_eval 117 14.5 17.782 17.794 17.782 17.794 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 17.145 17.347 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.518 14.519 qs_scf_new_mos 106 7.8 0.001 0.001 13.568 13.573 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.568 13.572 x_to_yz 1053 16.2 2.404 2.407 12.196 12.201 ot_scf_mini 106 9.8 0.003 0.003 12.167 12.167 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.561 11.561 potential_pw2rs 117 12.5 0.057 0.058 10.839 10.857 yz_to_x 947 15.5 1.754 1.757 10.450 10.534 multiply_cannon 2035 13.5 0.321 0.329 9.198 9.201 build_core_ppl_forces 11 5.9 8.782 8.983 8.782 8.983 init_scf_run 11 5.9 0.000 0.000 8.965 8.965 scf_env_initial_rho_setup 11 6.9 0.000 0.000 8.965 8.965 prepare_preconditioner 14 7.8 0.000 0.000 8.648 8.649 make_preconditioner 14 8.8 0.000 0.000 8.648 8.649 pw_gpu_sf 1053 16.2 8.389 8.394 8.389 8.394 multiply_cannon_loop 2035 14.5 0.245 0.245 8.151 8.154 make_m2s 4070 13.5 0.046 0.047 7.578 7.586 pw_gpu_fg 947 15.5 7.468 7.475 7.468 7.475 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.420 7.469 make_images 4070 14.5 1.002 1.011 7.391 7.398 ot_mini 106 10.8 0.001 0.001 7.395 7.396 wfi_extrapolate 11 7.9 0.001 0.001 6.958 6.958 pw_gpu_ffc 1053 16.2 5.945 5.949 5.945 5.949 build_overlap_matrix_low 22 6.9 5.299 5.304 5.382 5.388 build_kinetic_matrix_low 22 6.9 5.277 5.283 5.367 5.374 pw_gpu_cff 947 15.5 4.601 4.606 4.601 4.606 qs_ot_get_derivative 106 11.8 0.002 0.002 4.590 4.592 pw_poisson_solve 117 10.5 0.003 0.003 4.580 4.581 transfer_rs2pw 479 10.8 0.009 0.009 4.267 4.467 make_full_single_inverse 14 9.8 0.002 0.002 4.388 4.388 multiply_cannon_multrec 4070 15.5 1.756 1.766 4.331 4.354 make_images_data 4070 15.5 0.056 0.057 3.989 3.999 hybrid_alltoall_any 4213 16.4 2.797 2.803 3.974 3.982 pw_derive 1053 13.8 3.918 3.925 3.918 3.925 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.765 3.767 transfer_rs2pw_200 128 11.7 2.550 2.582 3.559 3.762 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.486 3.637 mp_waitall_1 57459 16.9 3.379 3.404 3.379 3.404 build_core_ppl 11 7.9 3.348 3.390 3.348 3.390 transfer_pw2rs 479 13.4 0.006 0.006 3.065 3.068 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.786 2.787 ot_diis_step 106 11.8 0.005 0.006 2.784 2.784 dbcsr_sym_matrix_vector_mult 1269 12.5 0.037 0.038 2.749 2.751 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.611 2.641 pw_copy 1755 13.0 2.580 2.582 2.580 2.582 gev_build_subspace 23 11.5 0.011 0.011 2.572 2.572 qs_create_task_list 11 7.9 0.000 0.000 2.479 2.524 generate_qs_task_list 11 8.9 1.383 1.400 2.479 2.524 transfer_pw2rs_200 128 14.1 1.571 1.597 2.456 2.460 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.376 2.427 2.382 2.433 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.382 2.383 apply_single 120 13.8 0.001 0.001 2.381 2.383 dbcsr_complete_redistribute 323 11.8 0.930 0.944 2.218 2.381 dbcsr_mm_accdrv_process 9388 16.2 0.906 1.066 2.308 2.322 calculate_dm_sparse 117 9.7 0.001 0.001 2.122 2.127 pw_poisson_set 118 11.5 0.004 0.004 2.039 2.041 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.017 2.017 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.949 1.952 pw_integral_ab_c1d_c1d_gs 117 11.5 1.805 1.809 1.824 1.824 multiply_cannon_sync_h2d 4070 15.5 1.764 1.812 1.764 1.812 qs_ot_get_p 120 10.5 0.001 0.001 1.713 1.714 pw_axpy 1170 12.0 1.528 1.528 1.528 1.528 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.477 1.503 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.342 1.492 dbcsr_special_finalize 6105 15.5 0.035 0.035 1.488 1.491 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.455 1.456 mp_sendrecv_dv 479 12.8 1.227 1.395 1.227 1.395 dbcsr_merge_single_wm 4070 16.5 0.136 0.139 1.374 1.376 cp_fm_cholesky_invert 14 10.8 1.370 1.370 1.370 1.370 multiply_cannon_metrocomm1 4070 15.5 0.012 0.013 1.229 1.299 calculate_rho_core 11 7.9 0.164 0.164 1.236 1.282 dbcsr_dot 1125 12.2 1.165 1.173 1.234 1.244 calculate_first_density_matrix 1 7.0 0.000 0.000 1.193 1.194 jit_kernel_multiply 9 15.1 0.886 1.038 0.886 1.038 transfer_dbcsr_to_fm 14 10.8 0.001 0.001 0.978 0.996 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.964 0.965 dbcsr_sort_data 4070 17.5 0.962 0.965 0.962 0.965 dbcsr_finalize 4628 13.9 0.062 0.062 0.920 0.935 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.774 0.925 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.826 0.827 dbcsr_merge_all 4098 15.1 0.178 0.178 0.809 0.823 qs_ot_p2m_diag 19 11.0 0.037 0.037 0.819 0.820 dbcsr_copy 7812 13.3 0.196 0.197 0.803 0.808 build_core_ppnl_forces 11 5.9 0.797 0.805 0.797 0.805 mp_alltoall_d11v 1899 13.8 0.788 0.802 0.788 0.802 grid_create_task_list 11 9.9 0.761 0.779 0.761 0.779 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.770 0.771 calculate_ptrace_kp 234 9.5 0.001 0.001 0.769 0.771 cp_fm_cholesky_decompose 28 10.5 0.690 0.708 0.690 0.708 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.690 0.698 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.692 0.693 mp_sum_d 3821 11.6 0.449 0.670 0.449 0.670 qs_init_subsys 1 2.0 0.001 0.001 0.661 0.661 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.656 0.656 cp_fm_diag_elpa_base 19 14.0 0.645 0.647 0.655 0.656 qs_env_setup 1 3.0 0.000 0.000 0.653 0.655 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.653 0.654 pw_env_rebuild 1 5.0 0.000 0.000 0.653 0.654 make_images_pack 4070 15.5 0.630 0.631 0.644 0.646 cp_fm_uplo_to_full 47 13.4 0.479 0.635 0.479 0.635 pw_grid_setup 4 6.0 0.000 0.000 0.627 0.628 pw_grid_setup_internal 4 7.0 0.007 0.007 0.616 0.617 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.559 0.560 make_basis_sm 14 9.3 0.001 0.001 0.557 0.558 dbcsr_copy_into_existing 22 7.9 0.549 0.554 0.550 0.555 transfer_rs2pw_70 117 11.9 0.379 0.380 0.550 0.554 acc_transpose_blocks 4070 15.5 0.023 0.024 0.530 0.535 dbcsr_mm_accdrv_process_sort 9388 17.2 0.516 0.522 0.516 0.522 pw_zero 585 13.0 0.506 0.507 0.506 0.507 calculate_ecore_overlap 22 5.9 0.001 0.002 0.250 0.498 pw_grid_sort 4 8.0 0.366 0.366 0.497 0.497 mp_sum_l 6134 13.5 0.351 0.490 0.351 0.490 transfer_pw2rs_70 117 14.5 0.305 0.306 0.471 0.471 dbcsr_sort_indices 10929 16.5 0.436 0.438 0.436 0.438 parallel_gemm_fm_cosma 96 8.9 0.415 0.417 0.415 0.417 compute_matrix_w 11 5.9 0.000 0.000 0.413 0.414 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.413 0.414 dbcsr_data_copy_aa2 2343 15.5 0.390 0.398 0.390 0.398 reorthogonalize_vectors 10 9.0 0.000 0.000 0.392 0.393 ot_scf_init 14 7.8 0.002 0.002 0.380 0.380 mp_alltoall_i22 633 13.6 0.201 0.347 0.201 0.347 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.229 0.230 0.345 0.347 dbcsr_desymmetrize_deep 143 11.8 0.087 0.088 0.330 0.331 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.328 0.329 dbcsr_add_d 1795 13.1 0.003 0.003 0.327 0.327 dbcsr_add_anytype 1795 14.1 0.173 0.175 0.323 0.324 distribute_tasks 11 9.9 0.319 0.323 0.319 0.323 integrate_v_core_rspace 11 7.9 0.068 0.069 0.313 0.318 setup_rec_index_2d 4070 14.5 0.303 0.306 0.303 0.306 pw_scale 468 12.0 0.288 0.291 0.288 0.291 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.264 0.269 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.267 0.268 dbcsr_mm_multrec_finalize 2035 17.5 0.023 0.023 0.262 0.263 dbcsr_make_untransposed_blocks 2481 13.4 0.241 0.242 0.253 0.254 acc_transpose_blocks_kernels 4070 16.5 0.052 0.052 0.242 0.244 acc_transpose_blocks_sync 12210 16.5 0.239 0.243 0.239 0.243 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=242.402, 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=121.01199999999999, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=41.738, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.06, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.489, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=17.782, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.321, yerr=0.0 Running w64SCAN.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/w64SCAN_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.188 0.190 1025.700 1025.701 qs_mol_dyn_low 1 2.0 0.004 0.004 1023.355 1023.357 qs_forces 11 3.9 0.002 0.002 1023.307 1023.308 qs_energies 11 4.9 0.001 0.001 920.187 920.188 scf_env_do_scf 11 5.9 0.001 0.002 881.938 881.938 velocity_verlet 10 3.0 0.002 0.002 816.175 816.192 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 791.618 791.618 rebuild_ks_matrix 117 8.5 0.001 0.001 744.943 744.949 qs_ks_build_kohn_sham_matrix 117 9.5 0.020 0.021 744.942 744.948 qs_ks_update_qs_env 119 7.8 0.001 0.001 656.431 656.437 qs_vxc_create 117 10.5 0.004 0.004 505.690 505.698 xc_vxc_pw_create 117 11.5 4.605 4.610 505.686 505.694 fft_wrap_pw1pw2 3053 12.6 0.068 0.068 429.636 429.892 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 412.213 412.514 xc_rho_set_and_dset_create 117 12.5 5.911 5.914 378.599 378.881 xc_functional_eval 234 13.5 0.003 0.003 276.859 277.140 libxc_lda_eval 234 14.5 276.849 277.130 276.855 277.136 qs_rho_update_rho_low 117 7.9 0.001 0.001 224.767 224.772 calculate_rho_elec 234 8.9 6.803 6.808 224.766 224.770 pw_gpu_c1dr3d_3d_ps 1521 15.1 120.721 120.986 215.607 215.633 pw_gpu_r3dc1d_3d_ps 1532 14.1 122.042 122.396 213.942 214.224 sum_up_and_integrate 117 10.5 0.005 0.005 186.436 186.859 integrate_v_rspace 234 11.5 0.426 0.427 185.619 186.041 xc_pw_derive 702 13.5 0.012 0.012 184.224 184.614 density_rs2pw 234 9.9 0.021 0.022 163.372 163.710 xc_pw_divergence 117 12.5 0.006 0.007 121.238 121.624 potential_pw2rs 234 12.5 0.274 0.279 96.184 96.340 init_scf_loop 13 6.8 0.000 0.001 90.255 90.256 grid_integrate_task_list 234 12.5 89.007 89.584 89.007 89.584 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 89.277 89.278 mp_alltoall_z22v 3053 16.6 72.074 72.558 72.074 72.558 grid_collocate_task_list 234 9.9 54.444 54.790 54.444 54.790 yz_to_x 1532 15.1 7.305 7.308 44.265 44.372 x_to_yz 1521 16.1 8.641 8.643 43.755 44.132 transfer_rs2pw 947 10.9 0.020 0.020 35.284 35.674 transfer_rs2pw_400 245 11.8 25.415 25.426 30.921 31.298 pw_gpu_sf 1521 16.1 31.036 31.092 31.036 31.092 pw_gpu_fg 1532 15.1 30.264 30.281 30.264 30.281 transfer_pw2rs 947 13.5 0.016 0.016 28.970 28.973 transfer_pw2rs_400 245 14.3 20.788 20.797 25.802 25.805 init_scf_run 11 5.9 0.000 0.000 24.433 24.433 scf_env_initial_rho_setup 11 6.9 0.000 0.001 24.432 24.432 wfi_extrapolate 11 7.9 0.002 0.002 20.851 20.851 pw_gpu_ffc 1521 16.1 20.068 20.098 20.068 20.098 dbcsr_multiply_generic 2100 12.6 0.145 0.148 18.446 18.862 pw_gpu_cff 1532 15.1 17.216 17.234 17.216 17.234 pw_poisson_solve 117 10.5 0.004 0.004 16.931 16.934 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 13.609 13.792 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 13.690 13.705 qs_scf_new_mos 106 7.8 0.001 0.001 13.464 13.466 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.463 13.465 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.333 13.334 ot_scf_mini 106 9.8 0.003 0.003 12.075 12.079 pw_derive 1053 13.8 11.547 11.560 11.547 11.560 multiply_cannon 2100 13.6 0.305 0.309 9.169 9.171 pw_copy 2223 13.1 8.672 8.688 8.672 8.688 mp_waitall_1 59747 17.0 8.386 8.449 8.386 8.449 pw_integral_ab_c1d_c1d_gs 117 11.5 8.079 8.113 8.343 8.355 multiply_cannon_loop 2100 14.6 0.246 0.247 8.148 8.163 prepare_preconditioner 13 7.8 0.000 0.000 8.149 8.150 make_preconditioner 13 8.8 0.000 0.000 8.148 8.150 make_m2s 4200 13.6 0.044 0.044 7.346 7.353 ot_mini 106 10.8 0.001 0.001 7.331 7.334 make_images 4200 14.6 0.990 0.990 7.167 7.177 mp_sendrecv_dv 947 12.9 6.686 7.080 6.686 7.080 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.029 7.044 build_core_ppl_forces 11 5.9 6.330 6.501 6.330 6.501 pw_poisson_set 118 11.5 0.006 0.006 6.365 6.368 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 5.954 5.990 pw_axpy 1638 11.7 5.626 5.633 5.626 5.633 calculate_rho_core 11 7.9 0.438 0.439 4.970 5.011 build_kinetic_matrix_low 22 6.9 4.520 4.539 4.601 4.620 build_overlap_matrix_low 22 6.9 4.523 4.537 4.592 4.605 qs_ot_get_derivative 106 11.8 0.002 0.002 4.592 4.595 multiply_cannon_multrec 4200 15.6 1.787 1.802 4.287 4.303 make_full_single_inverse 13 9.8 0.002 0.002 3.935 3.936 hybrid_alltoall_any 4338 16.5 2.715 2.732 3.890 3.900 make_images_data 4200 15.6 0.054 0.054 3.864 3.876 transfer_rs2pw_140 234 11.9 2.715 2.726 3.664 3.685 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.477 3.612 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.789 2.789 ot_diis_step 106 11.8 0.005 0.006 2.719 2.719 build_core_ppl 11 7.9 2.532 2.560 2.532 2.560 transfer_pw2rs_140 234 14.5 1.633 1.634 2.553 2.554 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.473 2.473 dbcsr_sym_matrix_vector_mult 1206 12.5 0.034 0.034 2.441 2.441 dbcsr_complete_redistribute 312 11.8 0.969 0.979 2.222 2.369 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.300 2.303 apply_single 119 13.8 0.001 0.001 2.299 2.303 gev_build_subspace 22 11.5 0.009 0.009 2.281 2.282 dbcsr_mm_accdrv_process 9484 16.3 0.695 0.788 2.241 2.242 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.126 2.136 2.131 2.141 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.117 2.120 calculate_dm_sparse 117 9.7 0.001 0.001 2.087 2.089 qs_init_subsys 1 2.0 0.001 0.001 2.074 2.074 qs_env_setup 1 3.0 0.000 0.000 2.066 2.068 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.066 2.067 pw_env_rebuild 1 5.0 0.000 0.000 2.066 2.067 pw_zero 702 12.6 2.030 2.031 2.030 2.031 pw_grid_setup 4 6.0 0.000 0.000 2.004 2.005 pw_grid_setup_internal 4 7.0 0.020 0.021 1.971 1.972 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.901 1.903 qs_create_task_list 11 7.9 0.000 0.000 1.828 1.886 generate_qs_task_list 11 8.9 0.914 0.924 1.827 1.886 multiply_cannon_sync_h2d 4200 15.6 1.812 1.833 1.812 1.833 qs_ot_get_p 119 10.6 0.001 0.001 1.719 1.721 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.655 1.674 pw_grid_sort 4 8.0 1.175 1.199 1.595 1.628 mp_sum_d 3885 11.5 1.116 1.494 1.116 1.494 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.427 1.428 dbcsr_special_finalize 6300 15.6 0.035 0.035 1.426 1.427 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.277 1.413 integrate_v_core_rspace 11 7.9 0.150 0.150 1.323 1.328 dbcsr_merge_single_wm 4200 16.6 0.129 0.132 1.313 1.313 multiply_cannon_metrocomm1 4200 15.6 0.012 0.012 1.232 1.285 cp_fm_cholesky_invert 13 10.8 1.226 1.226 1.226 1.226 dbcsr_dot 1134 12.2 1.153 1.153 1.223 1.224 mp_sum_l 6329 13.5 0.785 1.204 0.785 1.204 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.178 1.189 calculate_first_density_matrix 1 7.0 0.000 0.000 1.168 1.169 jit_kernel_multiply 12 15.0 1.034 1.129 1.034 1.129 pw_scale 585 11.9 1.041 1.045 1.041 1.045 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1025.7, 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=345.00700000000006, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_lda_eval", label="libxc_lda_eval", y=276.849, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=122.042, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=120.721, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=89.007, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=72.074, 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 0.018 0.020 103.206 103.206 qs_energies 1 2.0 0.000 0.000 102.865 102.867 mp2_main 1 3.0 0.000 0.000 96.246 96.248 mp2_gpw_main 1 4.0 0.000 0.000 94.583 94.585 rpa_ri_compute_en 1 5.0 0.000 0.000 86.516 86.518 rpa_num_int 1 6.0 0.001 0.001 86.507 86.509 dbt_total 2336 9.6 0.021 0.021 69.061 69.062 compute_mat_P_omega 1 7.0 0.001 0.002 68.938 68.941 compute_mat_P_omega_contract 10 8.0 5.211 5.244 68.627 68.636 dbt_contract 787 11.0 0.047 0.048 45.727 45.728 dbt_tas_total 1149 12.2 0.140 0.141 35.716 35.716 dbt_tas_multiply 807 12.1 0.003 0.003 35.004 35.004 dbt_tas_dbm 807 14.1 0.006 0.006 27.501 27.501 dbm_multiply 807 16.1 26.129 26.277 26.129 26.277 compute_mat_P_omega_calc_M_occ 250 9.0 5.225 5.276 24.047 24.047 dbt_copy 1107 10.7 0.068 0.068 23.569 23.610 dbt_tas_mm_1N 524 15.1 0.003 0.003 17.765 17.961 dbt_reshape 594 11.8 6.450 6.610 15.805 15.898 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.104 15.104 compute_QP_energies 1 7.0 0.000 0.000 11.937 11.937 compute_self_energy_cubic_gw 1 8.0 0.126 0.128 11.937 11.937 dbt_tas_reserve_blocks_index 3266 14.3 0.660 0.667 10.492 10.567 dbm_reserve_blocks 3634 15.3 10.119 10.186 10.119 10.186 dbt_crop 1042 12.0 6.537 6.619 8.790 8.943 dbt_reserve_blocks_index 2347 13.0 0.310 0.313 8.767 8.772 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.757 8.757 dbt_reserve_blocks_index_array 2289 12.1 0.011 0.012 8.561 8.585 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 8.057 8.057 mp_waitall_2 2656 15.9 7.511 7.517 7.511 7.517 dbt_tas_mm_2 251 15.0 0.003 0.003 7.477 7.477 dbt_communicate_buffer 594 12.8 0.012 0.012 6.823 6.824 scf_env_do_scf 1 3.0 0.000 0.000 6.061 6.061 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.060 6.060 contract_cubic_gw 21 9.0 0.000 0.000 5.661 5.661 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.456 5.460 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.332 5.334 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.517 4.539 dbt_tas_copy 511 11.5 2.428 2.446 4.288 4.356 multiply_cannon 30 9.1 0.009 0.011 4.326 4.345 multiply_cannon_loop 30 10.1 0.004 0.005 4.271 4.291 multiply_cannon_multrec 60 11.1 0.241 0.243 3.690 3.737 get_2c_integrals 1 6.0 0.000 0.000 3.647 3.647 dbcsr_mm_accdrv_process 328 12.3 0.021 0.021 3.171 3.225 jit_kernel_multiply 17 11.6 3.144 3.198 3.144 3.198 qs_scf_new_mos 17 5.0 0.000 0.000 3.119 3.131 compute_2c_integrals 1 7.0 0.000 0.000 2.889 2.889 trace_sigma_gw 21 9.0 0.366 0.374 2.690 2.690 mp_sync 8688 11.6 2.563 2.657 2.563 2.657 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.469 2.475 qs_ks_build_kohn_sham_matrix 18 6.9 0.002 0.002 2.443 2.443 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.224 0.228 2.302 2.432 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.413 2.413 rebuild_ks_matrix 17 6.0 0.000 0.000 2.406 2.406 convert_to_new_pgrid 2421 14.1 0.035 0.036 2.350 2.364 dbm_copy 1614 15.1 2.315 2.329 2.315 2.329 fill_fm_L_from_L_loc_non_block 1 8.0 0.000 0.000 2.317 2.325 build_3c_integrals 5 6.0 1.458 1.511 2.100 2.230 fill_fm_L_from_L_loc_non_block 1 9.0 2.218 2.226 2.218 2.226 dbt_split_copyback 70 10.6 0.886 0.887 2.171 2.177 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=103.206, 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=46.46, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=26.129, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.119, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=7.511, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.537, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=6.45, 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 0.020 0.021 194.446 194.446 qs_forces 1 2.0 0.000 0.000 193.972 193.972 rebuild_ks_matrix 7 6.6 0.000 0.000 189.915 189.915 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 189.915 189.915 hfx_ks_matrix 7 8.6 0.000 0.000 186.066 186.075 dbt_total 849 11.0 0.009 0.009 138.668 138.668 hfx_ri_update_ks 7 9.6 0.000 0.000 105.318 105.318 hfx_ri_update_ks_Pmat 7 10.6 21.707 21.730 105.313 105.313 qs_energies 1 3.0 0.000 0.000 100.581 100.581 scf_env_do_scf 1 4.0 0.000 0.000 98.604 98.604 qs_ks_update_qs_env 8 6.0 0.000 0.000 96.569 96.570 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 93.353 93.353 hfx_ri_update_forces 1 7.0 1.039 1.047 80.746 80.755 dbt_contract 207 12.4 0.049 0.049 79.270 79.270 dbt_tas_total 369 13.4 0.076 0.077 65.492 65.492 dbt_tas_multiply 216 13.5 0.001 0.001 62.711 62.711 dbt_copy 423 11.8 0.044 0.044 54.830 54.975 scf_env_do_scf_inner_loop 6 5.0 0.000 0.000 53.073 53.073 dbt_tas_dbm 216 15.5 0.002 0.002 49.142 49.142 hfx_ri_forces_Pmat_3c 1 8.0 3.337 3.337 47.356 47.377 dbm_multiply 216 17.5 46.010 46.074 46.010 46.074 init_scf_loop 2 5.0 0.000 0.000 45.529 45.529 dbt_reshape 175 13.2 18.135 18.281 41.861 42.011 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 29.759 29.759 precalc_derivatives 1 8.0 1.885 1.918 27.518 27.519 mp_waitall_2 1022 16.5 21.835 21.957 21.835 21.957 dbt_tas_mm_2 91 16.5 0.001 0.001 20.443 20.443 dbt_communicate_buffer 175 14.2 0.004 0.004 18.083 18.216 dbt_tas_reserve_blocks_index 1323 15.4 1.655 1.656 17.767 17.807 dbm_reserve_blocks 1491 16.3 16.728 16.765 16.728 16.765 dbt_crop 372 13.7 12.606 12.712 16.402 16.556 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 16.295 16.295 dbt_tas_mm_3T 77 17.1 0.000 0.000 15.709 15.958 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 14.776 14.776 build_3c_derivatives 3 9.0 2.208 2.226 14.461 14.461 dbt_reserve_blocks_index 889 14.5 0.590 0.594 14.429 14.441 dbt_reserve_blocks_index_array 859 13.5 0.007 0.007 14.145 14.168 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 14.122 14.122 dbt_tas_mm_3N 37 15.4 0.000 0.000 10.554 10.705 dbt_tas_copy 248 12.5 4.101 4.144 7.782 7.840 mp_sync 2901 12.8 6.566 6.577 6.566 6.577 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.446 5.446 dbt_tas_replicate 168 15.1 2.236 2.254 4.894 4.922 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.710 4.711 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.689 1.690 4.415 4.417 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=194.446, 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=70.03099999999999, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=46.01, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=21.835, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=21.707, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=18.135, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=16.728, yerr=0.0 Running RI-MP2_ammonia.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-MP2_ammonia_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.012 101.764 101.764 qs_energies 1 2.0 0.000 0.000 101.575 101.575 mp2_main 1 3.0 0.000 0.001 94.694 94.694 mp2_gpw_main 1 4.0 0.001 0.001 94.296 94.297 mp2_ri_gpw_compute_in 1 5.0 0.551 0.553 50.885 50.922 mp2_ri_gpw_compute_en 1 5.0 0.096 0.096 43.351 43.387 mp2_ri_gpw_compute_in_loop 1 6.0 0.013 0.013 42.786 42.821 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.862 12.867 40.700 40.701 dbcsr_multiply_generic 2666 8.0 0.163 0.165 22.331 22.502 ao_to_mo_and_store_B_mult_1 1328 7.0 0.015 0.015 21.418 21.589 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.732 0.737 16.165 16.239 mp2_eri_3c_integrate_gpw 1328 7.0 0.018 0.018 15.839 15.988 local_gemm 1040 8.0 15.433 15.512 15.433 15.512 make_m2s 5332 9.0 0.058 0.059 12.556 12.677 make_images 5332 10.0 2.189 2.205 12.368 12.490 multiply_cannon 2666 9.0 0.404 0.404 9.100 9.393 hybrid_alltoall_any 6683 11.6 8.351 8.456 8.624 8.732 make_images_data 5332 11.0 0.069 0.069 8.535 8.638 multiply_cannon_loop 2666 10.0 0.199 0.199 7.909 8.147 integrate_v_rspace 1338 8.0 1.021 1.033 7.753 7.794 fft_wrap_pw1pw2 26668 10.4 0.148 0.156 7.442 7.561 get_2c_integrals 1 6.0 0.004 0.004 7.543 7.547 collocate_function 1328 8.0 5.077 5.079 7.021 7.121 compute_2c_integrals 1 7.0 0.006 0.007 6.999 7.000 compute_2c_integrals_loop_lm 1 8.0 0.013 0.022 6.756 6.830 mp2_eri_2c_integrate_gpw 1 9.0 2.057 2.095 6.743 6.826 scf_env_do_scf 1 3.0 0.000 0.000 6.034 6.035 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.033 6.035 mp2_ri_gpw_compute_en_comm 221 7.0 1.036 1.039 5.611 5.643 grid_integrate_task_list 1338 9.0 5.434 5.466 5.434 5.466 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.458 3.463 5.294 5.301 mp2_ri_gpw_compute_en_ener 1040 7.0 4.931 4.978 4.931 4.978 fft_wrap_pw1pw2_20 10647 11.4 0.023 0.023 4.273 4.417 qs_scf_new_mos 10 5.0 0.000 0.000 4.378 4.380 multiply_cannon_multrec 2676 11.0 1.878 2.054 3.948 4.133 pw_gpu_r3dc1d_3d 13282 12.2 3.628 3.739 3.628 3.739 mp_sendrecv_dm3 442 8.0 3.569 3.597 3.569 3.597 eigensolver 11 5.8 0.002 0.002 3.090 3.091 potential_pw2rs 2666 10.0 0.102 0.103 2.628 2.666 pw_gpu_c1dr3d_3d 13280 12.7 2.614 2.617 2.614 2.617 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.461 2.462 cp_fm_diag_elpa_base 11 7.8 2.375 2.393 2.460 2.460 fft_wrap_pw1pw2_10 15957 11.5 0.021 0.021 2.254 2.291 copy_dbcsr_to_fm 1351 8.0 0.035 0.035 2.257 2.262 collocate_single_gaussian 1328 10.0 0.097 0.100 2.240 2.252 replicate_iaK_2intgroup 1 6.0 2.093 2.098 2.234 2.238 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.005 2.127 2.179 fill_local_i_aL 884 7.5 2.138 2.144 2.138 2.144 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=101.764, 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=54.60699999999999, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=15.433, 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=12.862, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.351, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.434, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="collocate_function", label="collocate_function", y=5.077, 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 0.075 0.078 202.094 202.094 qs_energies 1 2.0 0.000 0.000 200.994 200.995 scf_env_do_scf 1 3.0 0.000 0.000 187.651 187.651 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 187.651 187.651 qs_ks_update_qs_env 15 5.0 0.000 0.000 103.168 103.185 rebuild_ks_matrix 15 6.0 0.000 0.000 102.967 102.985 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 102.967 102.985 qs_vxc_create 15 8.0 0.001 0.001 60.354 60.407 qs_scf_new_mos 15 5.0 0.000 0.000 53.259 53.266 fft_wrap_pw1pw2 1086 10.0 0.026 0.027 52.230 52.388 calculate_dispersion_nonloc 15 9.0 11.036 11.059 51.922 51.977 eigensolver 15 6.0 0.002 0.002 43.564 43.605 sum_up_and_integrate 15 8.0 0.000 0.000 41.133 41.171 integrate_v_rspace 15 9.0 0.046 0.047 41.110 41.148 grid_integrate_task_list 15 10.0 34.180 34.197 34.180 34.197 qs_rho_update_rho_low 16 5.0 0.000 0.000 28.763 28.763 calculate_rho_elec 16 6.0 0.180 0.180 28.763 28.763 fft_wrap_pw1pw2_150 765 11.0 0.005 0.005 27.374 27.524 pw_gpu_c1dr3d_3d_ps 585 12.1 5.394 5.516 27.296 27.323 cp_fm_diag_elpa 15 7.0 0.000 0.000 26.254 26.259 cp_fm_diag_elpa_base 15 8.0 24.446 25.043 26.249 26.249 pw_gpu_r3dc1d_3d_ps 501 11.9 4.536 4.587 24.902 25.033 grid_collocate_task_list 16 7.0 17.433 17.437 17.433 17.437 cp_fm_cholesky_restore 45 7.0 15.393 16.139 15.393 16.139 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 12.711 12.753 density_rs2pw 16 7.0 0.002 0.002 11.139 11.144 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.017 10.017 vdW_energy 15 10.0 9.483 9.515 9.483 9.515 mp_alltoall_z22v 1086 14.0 9.409 9.415 9.409 9.415 pw_gpu_ffc 585 13.1 8.890 8.932 8.890 8.932 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.753 8.770 xc_vxc_pw_create 15 9.0 0.178 0.179 8.431 8.433 pw_gpu_cff 501 12.9 8.409 8.411 8.409 8.411 potential_pw2rs 15 10.0 0.007 0.007 6.883 6.939 pw_gpu_sf 585 13.1 6.924 6.930 6.924 6.930 pw_gpu_fg 501 12.9 6.731 6.753 6.731 6.753 copy_dbcsr_to_fm 16 5.9 0.001 0.001 6.706 6.729 x_to_yz 585 13.1 0.985 0.990 6.056 6.113 dbcsr_complete_redistribute 46 8.3 1.684 1.691 5.690 5.699 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.462 5.463 yz_to_x 501 12.9 0.834 0.838 5.172 5.232 cp_fm_uplo_to_full 30 8.0 3.718 5.014 3.718 5.014 xc_pw_derive 90 11.0 0.001 0.001 4.968 4.975 xc_rho_set_and_dset_create 15 10.0 0.131 0.133 4.898 4.898 build_core_ppnl 1 5.0 4.818 4.823 4.818 4.823 gspace_mixing 14 5.0 0.130 0.131 4.075 4.075 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=202.094, 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=99.606, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.18, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=24.446, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.433, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=15.393, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=11.036, yerr=0.0 Running bench_dftb.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/bench_dftb_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 1.943 1.954 160.938 160.938 qs_energies 1 2.0 0.000 0.000 158.908 158.908 ls_scf 1 3.0 0.000 0.000 151.941 151.941 ls_scf_main 1 4.0 0.000 0.001 140.547 140.548 density_matrix_trs4 5 5.0 0.003 0.003 112.015 112.038 dbcsr_multiply_generic 95 6.2 0.159 0.160 96.859 96.867 multiply_cannon 95 7.2 2.307 2.690 67.906 68.134 multiply_cannon_loop 95 8.2 0.166 0.166 56.815 57.001 multiply_cannon_multrec 190 9.2 43.128 43.258 48.324 48.524 ls_scf_dm_to_ks 5 5.0 0.000 0.000 26.663 26.690 make_m2s 190 7.2 0.014 0.015 24.497 24.549 make_images 190 8.2 5.437 5.687 23.954 24.006 matrix_ls_to_qs 5 6.0 0.000 0.000 17.673 17.687 dbcsr_complete_redistribute 11 7.5 10.699 10.795 15.087 15.125 matrix_decluster 5 7.0 0.000 0.000 13.765 13.806 arnoldi_extremal 6 6.2 0.000 0.000 11.755 11.757 arnoldi_normal_ev 6 7.2 0.005 0.005 11.755 11.757 build_subspace 12 8.2 0.032 0.032 11.518 11.518 qs_ks_update_qs_env 6 6.2 0.000 0.000 10.897 10.937 dbcsr_matrix_vector_mult 310 9.0 0.075 0.075 10.384 10.656 rebuild_ks_matrix 6 7.2 0.000 0.000 10.528 10.529 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.528 10.529 make_images_data 190 9.2 0.006 0.006 10.089 10.250 build_dftb_coulomb 6 9.2 0.788 0.790 10.234 10.235 dbcsr_matrix_vector_mult_local 310 10.0 9.895 10.167 9.898 10.170 hybrid_alltoall_any 201 10.0 6.777 6.817 9.719 9.882 ls_scf_init_scf 1 4.0 0.000 0.000 9.689 9.689 tb_ewald_overlap 6 10.2 9.096 9.177 9.096 9.177 calculate_norms 380 9.2 7.899 7.927 7.899 7.927 ls_scf_init_matrix_S 1 5.0 0.000 0.000 7.747 7.749 dbcsr_finalize 277 7.6 0.089 0.090 7.443 7.456 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 7.006 7.007 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 6.908 6.908 dbcsr_merge_all 247 8.6 1.377 1.399 6.841 6.866 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.306 6.368 build_neighbor_lists_sab_tbe 1 5.0 6.122 6.187 6.122 6.187 setup_rec_index_2d 190 8.2 5.003 5.038 5.003 5.038 dbcsr_copy 443 8.0 0.875 0.913 4.794 4.859 dbcsr_special_finalize 285 9.2 0.005 0.005 4.676 4.680 dbcsr_sort_indices 643 10.1 4.448 4.457 4.448 4.457 dbcsr_add_d 130 6.0 0.001 0.001 4.269 4.300 dbcsr_add_anytype 130 7.0 1.845 1.847 4.268 4.299 dbcsr_data_new 3509 9.3 3.802 4.254 3.802 4.254 dbcsr_mm_accdrv_process 8119 10.0 0.472 0.484 4.128 4.181 dbcsr_dot 66 6.3 3.766 3.779 4.047 4.061 dbcsr_copy_into_existing 5 8.0 3.907 3.935 3.908 3.935 dbcsr_mm_accdrv_process_sort 8119 11.0 3.656 3.698 3.656 3.698 tree_to_linear_d 11 10.5 3.529 3.551 3.529 3.551 mp_waitall_1 2666 10.6 3.302 3.459 3.302 3.459 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 2.909 3.267 dbcsr_mm_csr_init 95 9.2 0.006 0.006 2.909 3.266 dbcsr_mm_sched_init 95 10.2 0.000 0.000 2.880 3.237 dbcsr_mm_accdrv_init 95 11.2 0.272 0.361 2.879 3.236 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=160.938, 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=80.22099999999999, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=43.128, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=10.699, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=9.895, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.096, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.899, yerr=0.0 Running dbcsr.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/dbcsr_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.004 0.005 48.565 48.565 lib_test 1 2.0 0.000 0.000 48.554 48.559 dbcsr_run_tests 3 3.0 0.000 0.000 48.553 48.559 test_multiplies_multiproc 3 4.0 0.001 0.001 37.545 37.586 dbcsr_multiply_generic 9 5.0 0.002 0.002 28.966 28.973 multiply_cannon 9 6.0 0.100 0.181 19.092 19.485 multiply_cannon_loop 9 7.0 0.003 0.003 17.838 18.240 multiply_cannon_multrec 18 8.0 9.468 9.842 16.576 16.971 dbcsr_make_random_matrix 9 4.0 7.497 7.588 10.869 10.909 dbcsr_finalize 27 5.7 0.001 0.001 7.521 7.642 dbcsr_merge_all 18 6.5 3.661 3.674 7.408 7.527 dbcsr_mm_accdrv_process 8199 9.0 1.209 1.326 6.879 6.902 dbcsr_redistribute 9 5.0 3.555 3.588 5.978 5.988 make_m2s 18 6.0 0.001 0.001 5.057 5.060 make_images 18 7.0 0.358 0.360 5.025 5.028 dbcsr_mm_accdrv_process_sort 8199 10.0 4.664 4.684 4.664 4.684 make_images_data 18 8.0 0.001 0.001 2.996 3.006 hybrid_alltoall_any 18 9.0 2.485 2.487 2.956 2.966 mp_alltoall_d11v 27 6.0 2.130 2.148 2.130 2.148 dbcsr_data_copy_aa2 18 7.5 1.771 1.913 1.771 1.913 tree_to_linear_d 9 7.0 1.834 1.844 1.834 1.844 dbcsr_data_release 507 7.7 1.405 1.407 1.405 1.407 jit_kernel_multiply 6 10.0 1.005 1.119 1.005 1.119 dbcsr_checksum 6 5.0 1.003 1.008 1.015 1.015 dbcsr_data_new 354 7.4 0.906 0.976 0.906 0.976 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=48.565, 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=19.72, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.468, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.497, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.664, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.661, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.555, 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 0.042 0.043 203.865 203.865 qs_mol_dyn_low 1 2.0 0.004 0.004 202.249 202.283 qs_forces 6 3.8 0.001 0.001 126.506 126.506 qs_energies 6 4.8 0.000 0.000 119.408 119.409 scf_env_do_scf 6 5.8 0.000 0.000 112.709 112.709 scf_env_do_scf_inner_loop 113 6.2 0.005 0.008 105.699 105.699 velocity_verlet 5 3.0 0.003 0.003 96.734 96.785 rebuild_ks_matrix 119 8.1 0.001 0.001 87.022 87.024 qs_ks_build_kohn_sham_matrix 119 9.1 0.019 0.019 87.021 87.023 qs_ks_update_qs_env 119 7.3 0.001 0.001 82.111 82.112 fft_wrap_pw1pw2 2059 12.4 0.041 0.042 68.818 68.866 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 65.973 66.016 qs_vxc_create 119 10.1 0.003 0.004 55.004 55.006 xc_vxc_pw_create 119 11.1 1.499 1.503 55.001 55.003 qmmm_el_coupling 6 3.8 0.000 0.000 40.136 40.138 qmmm_elec_with_gaussian 6 4.8 0.021 0.021 40.130 40.132 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 38.602 38.724 xc_pw_derive 714 13.1 0.009 0.009 38.452 38.503 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.193 10.307 36.965 37.093 qmmm_elec_gaussian_low_G 6 6.8 33.941 34.044 33.941 34.044 qmmm_forces 6 3.8 0.001 0.001 32.701 32.701 qmmm_forces_with_gaussian 6 4.8 0.022 0.022 31.875 32.296 pw_gpu_r3dc1d_3d_ps 964 14.0 9.188 9.288 31.800 31.881 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 30.554 30.977 xc_rho_set_and_dset_create 119 12.1 2.405 2.407 27.421 27.424 qmmm_forces_gaussian_low_G 6 6.8 25.593 26.020 25.593 26.020 xc_pw_divergence 119 12.1 0.005 0.005 25.704 25.714 qs_rho_update_rho_low 119 7.3 0.001 0.001 23.140 23.367 calculate_rho_elec 119 8.3 1.087 1.090 23.139 23.366 mp_alltoall_z22v 2059 16.4 17.433 17.528 17.433 17.528 density_rs2pw 119 9.3 0.008 0.008 16.916 17.152 sum_up_and_integrate 119 10.1 0.002 0.002 16.118 16.129 integrate_v_rspace 119 11.1 0.021 0.022 15.942 15.951 x_to_yz 1095 15.8 2.189 2.205 11.665 11.709 dbcsr_multiply_generic 2598 12.3 0.100 0.101 11.171 11.370 potential_pw2rs 119 12.1 0.032 0.033 10.202 10.203 multiply_cannon 2598 13.3 0.223 0.224 9.551 9.839 yz_to_x 964 15.0 1.711 1.732 9.669 9.683 multiply_cannon_loop 2598 14.3 0.256 0.258 9.061 9.349 qs_ks_ddapc 119 10.1 0.002 0.002 9.060 9.066 pw_gpu_sf 1095 15.8 8.514 8.531 8.514 8.531 pw_gpu_fg 964 15.0 7.991 8.191 7.991 8.191 qs_scf_new_mos 113 7.2 0.001 0.001 7.005 7.008 init_scf_loop 6 6.8 0.000 0.000 7.007 7.007 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.004 7.007 ot_scf_mini 113 9.2 0.002 0.002 6.716 6.719 multiply_cannon_multrec 5196 15.3 3.203 3.209 6.675 6.694 pw_gpu_ffc 1095 15.8 6.576 6.618 6.576 6.618 grid_integrate_task_list 119 12.1 5.718 5.729 5.718 5.729 xc_functional_eval 238 13.1 0.003 0.003 5.176 5.179 grid_collocate_task_list 119 9.3 5.102 5.123 5.102 5.123 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 4.961 4.965 qmmm_forces_with_gaussian_LG 6 7.8 4.961 4.965 4.961 4.965 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 4.941 4.942 pw_gpu_cff 964 15.0 4.884 4.920 4.884 4.920 ot_mini 113 10.2 0.001 0.001 4.697 4.699 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 4.662 4.679 qmmm_elec_with_gaussian_LG 6 7.8 4.662 4.679 4.662 4.679 pw_poisson_solve 125 9.9 0.003 0.003 4.536 4.542 init_scf_run 6 5.8 0.000 0.000 4.529 4.529 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.528 4.528 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=203.865, 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=107.51700000000001, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=33.941, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=25.593, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=17.433, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.193, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.188, yerr=0.0 Summary: Performance test took 41 minutes. Status: OK ---> Removed intermediate container 0792a6714065 ---> dae102e312c1 Step 45/46 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in b5d2f4c7ebaa ---> Removed intermediate container b5d2f4c7ebaa ---> d0106c6a96fd Step 46/46 : ENTRYPOINT [] ---> Running in adb85832278b ---> Removed intermediate container adb85832278b ---> b6d93c2b5a41 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built b6d93c2b5a41 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: 2026-07-30 08:14:32+00:00