StartDate: 2026-07-08 06:06:41+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: f6e87dc039703dfc5ff5fb1c3ce37e6ee177b07c CommitTime: 2026-07-07 17:05:07 +0200 CommitAuthor: Ole Schütt CommitSubject: CODEOWNERS: Add owners for post SCF methods (#5547) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=f6e87dc039703dfc5ff5fb1c3ce37e6ee177b07c 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 423.1MB 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 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 2cd52cbb1ebe: Waiting 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 644e9b203583: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 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: 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 ---> 1812799ab160 Step 11/46 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 3dea9cf5bc05 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 ---> da690833fa50 Step 13/46 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 9eb98888da6d Step 14/46 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> bb8cd222db0c Step 15/46 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> b92d2090a701 Step 16/46 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 1330042913c7 Step 17/46 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 40aa25288a4b Step 18/46 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> a3214991bda4 Step 19/46 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> a142bf224c57 Step 20/46 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> a2874278f522 Step 21/46 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> c9c6161a9462 Step 22/46 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> 4afb011f907f Step 23/46 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 840a9af7540a Step 24/46 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 41034c8dcc01 Step 25/46 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> df8a52bc2a39 Step 26/46 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> d059a90175e9 Step 27/46 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> b6a3a8bc2186 Step 28/46 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> fe1e7c654e89 Step 29/46 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> 4d773a1edec4 Step 30/46 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> a7d7319c17b8 Step 31/46 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> 1ed922201d12 Step 32/46 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> 6de2b9e3cd99 Step 33/46 : WORKDIR /opt/cp2k ---> Using cache ---> 039b4ec6b895 Step 34/46 : COPY ./src ./src ---> ebbdfa4966e9 Step 35/46 : COPY ./data ./data ---> 2caee86d7e6c Step 36/46 : COPY ./tools/build_utils ./tools/build_utils ---> 33867cb86721 Step 37/46 : COPY ./cmake ./cmake ---> 317c2cece679 Step 38/46 : COPY ./CMakeLists.txt . ---> ec03408a2889 Step 39/46 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 9007c033e6af Step 40/46 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in f3ed664e87c8 ==================== 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-2026.02.001/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "2.1.1") found components: C Fortran -- Found MPI: TRUE (found version "5.0") found components: CXX -- Found OPENBLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/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 -- mctc-lib: Find installed package -- 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-7.0.0/lib/libxc.a (Required is at least version "3.0.0") -- Found LibSPG: /opt/cp2k-toolchain/install/spglib-2.7.0/lib/libsymspg.a -- Found HDF5: hdf5-shared (found version "2.1.1") found components: C -- Found FFTW: /opt/cp2k-toolchain/install/fftw-3.3.11/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-0.6.0/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-0.6.0/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-2026.02.001/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-7.0.0/include/ - Libraries: /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a - HDF5 - 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-0.6.0/include;/opt/cp2k-toolchain/install/tblite-0.6.0/include/dftd4/GNU-13.3.0 - Libraries: - TBLITE - Include directories: /opt/cp2k-toolchain/install/tblite-0.6.0/include;/opt/cp2k-toolchain/install/tblite-0.6.0/include/tblite/GNU-13.3.0 - 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-2026.02.001/nvidia/include/elpa_openmp-2026.02.001 - Libraries: /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -------------------------------------------------------------------- - - - 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 (13.4s) -- Generating done (0.6s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container f3ed664e87c8 ---> 69f0d304daa5 Step 41/46 : COPY ./benchmarks ./benchmarks ---> 7bdd2c88d922 Step 42/46 : COPY ./tools/regtesting ./tools/regtesting ---> d430d0dff753 Step 43/46 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 2992e02062a3 Step 44/46 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 4f5f32b5d949 ============== 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 0.028 0.029 103.034 103.034 qs_mol_dyn_low 1 2.0 0.004 0.005 102.607 102.609 qs_forces 11 3.9 0.002 0.002 102.557 102.557 qs_energies 11 4.9 0.001 0.001 91.237 91.238 scf_env_do_scf 11 5.9 0.001 0.001 75.553 75.553 scf_env_do_scf_inner_loop 108 6.5 0.007 0.011 64.581 64.581 velocity_verlet 10 3.0 0.001 0.002 63.406 63.424 rebuild_ks_matrix 119 8.3 0.001 0.001 27.801 27.801 qs_ks_build_kohn_sham_matrix 119 9.3 0.020 0.021 27.800 27.801 dbcsr_multiply_generic 2286 12.5 0.155 0.157 26.168 26.233 qs_ks_update_qs_env 119 7.6 0.001 0.001 25.776 25.777 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.414 22.432 calculate_rho_elec 119 8.7 0.891 0.896 22.413 22.431 qs_scf_new_mos 108 7.5 0.001 0.001 21.461 21.461 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.460 21.460 ot_scf_mini 108 9.5 0.003 0.003 19.462 19.464 fft_wrap_pw1pw2 1201 11.6 0.023 0.024 17.176 17.218 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.772 14.789 sum_up_and_integrate 119 10.3 0.003 0.003 14.679 14.747 integrate_v_rspace 119 11.3 0.359 0.360 14.584 14.650 multiply_cannon 2286 13.5 0.351 0.353 13.199 13.214 multiply_cannon_loop 2286 14.5 0.287 0.291 12.063 12.085 ot_mini 108 10.5 0.001 0.001 11.322 11.323 make_m2s 4572 13.5 0.047 0.047 11.240 11.269 density_rs2pw 119 9.7 0.008 0.008 11.121 11.225 make_images 4572 14.5 1.176 1.179 11.055 11.084 init_scf_loop 11 6.9 0.000 0.000 10.885 10.885 grid_collocate_task_list 119 9.7 10.371 10.447 10.371 10.447 pw_gpu_r3dc1d_3d_ps 606 13.1 2.412 2.414 8.812 8.820 pw_gpu_c1dr3d_3d_ps 595 14.2 2.290 2.298 8.334 8.383 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.959 8.150 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.950 7.950 grid_integrate_task_list 119 12.3 7.600 7.670 7.600 7.670 prepare_preconditioner 11 7.9 0.000 0.000 7.513 7.514 make_preconditioner 11 8.9 0.000 0.000 7.513 7.514 init_scf_run 11 5.9 0.000 0.000 7.043 7.043 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.042 7.042 qs_ot_get_derivative 108 11.5 0.002 0.002 6.934 6.937 hybrid_alltoall_any 4725 16.4 4.872 4.899 6.657 6.682 potential_pw2rs 119 12.3 0.037 0.038 6.625 6.627 make_images_data 4572 15.5 0.061 0.061 6.551 6.566 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.285 6.553 multiply_cannon_multrec 4572 15.5 2.070 2.121 6.509 6.535 mp_alltoall_z22v 1201 15.6 4.387 4.392 4.387 4.392 ot_diis_step 108 11.5 0.006 0.006 4.364 4.364 build_core_ppl_forces 11 5.9 4.043 4.174 4.043 4.174 wfi_extrapolate 11 7.9 0.001 0.001 4.115 4.115 dbcsr_mm_accdrv_process 9594 16.2 0.521 0.682 4.034 4.061 build_core_hamiltonian_matrix 11 6.9 0.001 0.002 3.992 4.059 mp_waitall_1 64495 16.9 3.792 3.823 3.792 3.823 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.788 3.789 apply_single 119 13.6 0.001 0.001 3.788 3.788 dbcsr_complete_redistribute 329 12.2 1.284 1.315 3.425 3.695 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.494 3.585 qs_ot_get_p 119 10.4 0.001 0.001 3.497 3.497 calculate_dm_sparse 119 9.5 0.001 0.001 3.446 3.447 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.164 3.164 multiply_cannon_sync_h2d 4572 15.5 3.029 3.074 3.029 3.074 jit_kernel_multiply 13 15.8 2.886 3.068 2.886 3.068 transfer_rs2pw 487 10.6 0.009 0.009 2.712 2.878 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.835 2.836 qs_create_task_list 11 7.9 0.000 0.000 2.573 2.730 generate_qs_task_list 11 8.9 1.188 1.208 2.573 2.730 pw_poisson_solve 119 10.3 0.003 0.003 2.700 2.703 yz_to_x 606 14.1 0.470 0.470 2.699 2.703 x_to_yz 595 15.2 0.499 0.500 2.657 2.657 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.620 2.622 calculate_first_density_matrix 1 7.0 0.000 0.000 2.472 2.472 transfer_rs2pw_140 130 11.5 1.564 1.565 2.258 2.429 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.407 2.408 cp_fm_cholesky_invert 11 10.9 2.322 2.322 2.322 2.322 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.304 2.305 pw_gpu_fg 606 14.1 2.278 2.292 2.278 2.292 qs_ot_p2m_diag 50 11.0 0.089 0.090 2.267 2.268 build_core_ppl 11 7.9 2.094 2.145 2.094 2.145 dbcsr_special_finalize 6858 15.5 0.042 0.042 2.091 2.105 copy_fm_to_dbcsr 176 11.2 0.002 0.002 1.804 2.072 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=103.034, 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=71.76100000000001, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.371, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.6, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.872, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.387, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.043, 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 0.027 95.261 95.261 qs_mol_dyn_low 1 2.0 0.005 0.005 94.814 94.817 qs_forces 11 3.9 0.002 0.002 94.765 94.765 qs_energies 11 4.9 0.001 0.001 83.550 83.551 scf_env_do_scf 11 5.9 0.001 0.001 67.376 67.376 velocity_verlet 10 3.0 0.002 0.002 60.398 60.416 scf_env_do_scf_inner_loop 96 6.5 0.006 0.008 55.993 55.993 rebuild_ks_matrix 107 8.3 0.001 0.001 25.560 25.561 qs_ks_build_kohn_sham_matrix 107 9.3 0.018 0.018 25.559 25.561 dbcsr_multiply_generic 1966 12.4 0.137 0.138 24.526 24.530 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.371 23.372 qs_scf_new_mos 96 7.5 0.001 0.001 19.620 19.634 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.619 19.634 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.886 17.906 calculate_rho_elec 107 8.7 0.799 0.806 17.885 17.905 ot_scf_mini 96 9.5 0.003 0.003 17.831 17.833 fft_wrap_pw1pw2 1081 11.6 0.020 0.020 15.539 15.574 sum_up_and_integrate 107 10.3 0.002 0.002 13.617 13.638 integrate_v_rspace 107 11.3 0.323 0.325 13.531 13.551 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.354 13.390 multiply_cannon 1966 13.4 0.311 0.319 12.168 12.430 init_scf_loop 11 6.9 0.000 0.000 11.299 11.299 make_m2s 3932 13.4 0.042 0.042 10.823 11.058 multiply_cannon_loop 1966 14.4 0.252 0.253 10.975 11.010 make_images 3932 14.4 1.157 1.238 10.658 10.894 ot_mini 96 10.5 0.001 0.001 10.423 10.423 density_rs2pw 107 9.7 0.007 0.008 10.074 10.194 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.772 8.772 pw_gpu_r3dc1d_3d_ps 546 13.1 2.218 2.280 8.034 8.038 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.869 8.004 prepare_preconditioner 11 7.9 0.000 0.000 7.823 7.840 make_preconditioner 11 8.9 0.000 0.000 7.823 7.840 pw_gpu_c1dr3d_3d_ps 535 14.2 2.052 2.069 7.479 7.519 grid_integrate_task_list 107 12.3 7.241 7.260 7.241 7.260 grid_collocate_task_list 107 9.7 6.985 7.078 6.985 7.078 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.586 6.854 init_scf_run 11 5.9 0.000 0.000 6.728 6.728 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.727 6.727 hybrid_alltoall_any 4079 16.3 4.590 4.806 6.548 6.558 make_images_data 3932 15.4 0.053 0.054 6.364 6.378 qs_ot_get_derivative 96 11.5 0.002 0.002 6.227 6.228 multiply_cannon_multrec 3932 15.4 1.850 1.851 6.041 6.052 potential_pw2rs 107 12.3 0.034 0.034 5.966 5.968 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.373 4.572 ot_diis_step 96 11.5 0.005 0.005 4.172 4.172 build_core_ppl_forces 11 5.9 3.992 4.105 3.992 4.105 mp_alltoall_z22v 1081 15.6 3.967 4.051 3.967 4.051 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.942 4.000 dbcsr_complete_redistribute 317 12.2 1.289 1.331 3.585 3.857 wfi_extrapolate 11 7.9 0.001 0.001 3.857 3.857 dbcsr_mm_accdrv_process 8450 16.1 1.049 1.178 3.826 3.850 mp_waitall_1 55487 16.8 3.599 3.833 3.599 3.833 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.784 3.784 apply_single 107 13.6 0.001 0.001 3.784 3.784 qs_create_task_list 11 7.9 0.000 0.000 3.494 3.626 generate_qs_task_list 11 8.9 1.455 1.474 3.494 3.626 calculate_dm_sparse 107 9.5 0.001 0.001 3.210 3.226 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.204 3.205 qs_ot_get_p 107 10.4 0.001 0.001 3.016 3.018 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.838 2.880 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.796 2.796 multiply_cannon_sync_h2d 3932 15.4 2.740 2.752 2.740 2.752 transfer_rs2pw 439 10.6 0.007 0.007 2.436 2.618 yz_to_x 546 14.1 0.419 0.422 2.468 2.540 calculate_first_density_matrix 1 7.0 0.000 0.000 2.433 2.433 pw_poisson_solve 107 10.3 0.003 0.003 2.418 2.420 x_to_yz 535 15.2 0.445 0.446 2.363 2.370 cp_fm_cholesky_invert 11 10.9 2.350 2.350 2.350 2.350 jit_kernel_multiply 10 15.5 2.213 2.318 2.213 2.318 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.250 2.290 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.267 2.267 transfer_rs2pw_140 118 11.5 1.402 1.416 2.030 2.222 build_core_ppl 11 7.9 2.053 2.101 2.053 2.101 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.080 2.080 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.811 2.078 pw_gpu_fg 546 14.1 2.056 2.059 2.056 2.059 qs_ot_p2m_diag 44 11.0 0.077 0.078 1.971 1.972 build_kinetic_matrix_low 22 6.9 1.812 1.815 1.909 1.912 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=95.261, 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=68.48599999999999, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.241, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.985, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.59, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=3.992, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=3.967, 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 0.044 244.612 244.612 qs_mol_dyn_low 1 2.0 0.005 0.006 243.874 243.876 qs_forces 11 3.9 0.002 0.002 243.823 243.823 qs_energies 11 4.9 0.001 0.001 211.882 211.883 velocity_verlet 10 3.0 0.001 0.002 192.044 192.061 scf_env_do_scf 11 5.9 0.001 0.002 190.877 190.878 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 166.671 166.671 rebuild_ks_matrix 117 8.5 0.001 0.001 126.005 126.012 qs_ks_build_kohn_sham_matrix 117 9.5 0.020 0.020 126.004 126.012 qs_ks_update_qs_env 120 7.8 0.001 0.001 112.149 112.154 fft_wrap_pw1pw2 2000 12.9 0.045 0.046 70.277 70.351 qs_vxc_create 117 10.5 0.004 0.004 66.795 66.809 xc_vxc_pw_create 117 11.5 1.481 1.493 66.791 66.805 fft_wrap_pw1pw2_200 1298 14.3 0.008 0.009 66.577 66.627 qs_rho_update_rho_low 117 7.9 0.001 0.001 61.984 61.997 calculate_rho_elec 117 8.9 1.262 1.262 61.984 61.996 sum_up_and_integrate 117 10.5 0.003 0.003 44.796 44.874 integrate_v_rspace 117 11.5 0.223 0.226 44.611 44.688 grid_collocate_task_list 117 9.9 42.135 42.233 42.135 42.233 xc_pw_derive 702 13.5 0.010 0.010 39.065 39.147 xc_rho_set_and_dset_create 117 12.5 0.937 0.942 38.917 38.978 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.683 10.726 37.589 37.592 grid_integrate_task_list 117 12.5 33.382 33.459 33.382 33.459 pw_gpu_r3dc1d_3d_ps 947 14.5 9.600 9.643 32.630 32.703 xc_pw_divergence 117 12.5 0.005 0.006 25.974 26.039 init_scf_loop 14 6.8 0.001 0.001 24.141 24.141 mp_alltoall_z22v 2000 16.9 18.801 19.015 18.801 19.015 density_rs2pw 117 9.9 0.009 0.010 18.555 18.658 dbcsr_multiply_generic 2035 12.5 0.143 0.144 18.281 18.377 xc_functional_eval 117 13.5 0.002 0.002 17.700 17.769 pbe_lda_eval 117 14.5 17.698 17.768 17.698 17.768 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 17.029 17.287 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.647 14.648 qs_scf_new_mos 106 7.8 0.001 0.001 13.564 13.577 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.563 13.576 x_to_yz 1053 16.2 2.462 2.463 12.406 12.478 ot_scf_mini 106 9.8 0.003 0.003 12.149 12.154 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.446 11.447 potential_pw2rs 117 12.5 0.057 0.058 11.005 11.008 yz_to_x 947 15.5 1.819 1.825 10.676 10.815 multiply_cannon 2035 13.5 0.317 0.321 9.193 9.247 init_scf_run 11 5.9 0.000 0.000 9.053 9.054 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.053 9.053 build_core_ppl_forces 11 5.9 8.724 8.937 8.724 8.937 prepare_preconditioner 14 7.8 0.000 0.000 8.531 8.533 make_preconditioner 14 8.8 0.000 0.000 8.530 8.533 pw_gpu_sf 1053 16.2 8.419 8.421 8.419 8.421 multiply_cannon_loop 2035 14.5 0.252 0.253 8.163 8.207 pw_gpu_fg 947 15.5 7.675 7.710 7.675 7.710 make_m2s 4070 13.5 0.045 0.045 7.578 7.590 ot_mini 106 10.8 0.001 0.001 7.404 7.409 make_images 4070 14.5 1.021 1.033 7.393 7.404 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.348 7.392 wfi_extrapolate 11 7.9 0.002 0.002 7.027 7.027 pw_gpu_ffc 1053 16.2 6.063 6.089 6.063 6.089 build_kinetic_matrix_low 22 6.9 5.224 5.249 5.314 5.338 build_overlap_matrix_low 22 6.9 5.183 5.188 5.260 5.265 pw_poisson_solve 117 10.5 0.003 0.003 4.770 4.770 pw_gpu_cff 947 15.5 4.614 4.625 4.614 4.625 qs_ot_get_derivative 106 11.8 0.002 0.002 4.575 4.581 transfer_rs2pw 479 10.8 0.009 0.010 4.277 4.437 multiply_cannon_multrec 4070 15.5 1.751 1.768 4.279 4.324 make_full_single_inverse 14 9.8 0.002 0.002 4.317 4.317 pw_derive 1053 13.8 4.051 4.064 4.051 4.064 make_images_data 4070 15.5 0.055 0.055 3.974 3.982 hybrid_alltoall_any 4213 16.4 2.770 2.788 3.962 3.971 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.746 3.776 transfer_rs2pw_200 128 11.7 2.569 2.600 3.550 3.713 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.451 3.601 mp_waitall_1 57459 16.9 3.420 3.518 3.420 3.518 build_core_ppl 11 7.9 3.399 3.457 3.399 3.457 transfer_pw2rs 479 13.4 0.006 0.006 3.070 3.070 ot_diis_step 106 11.8 0.006 0.006 2.808 2.808 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.749 2.751 dbcsr_sym_matrix_vector_mult 1269 12.5 0.037 0.037 2.712 2.712 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.681 2.701 pw_copy 1755 13.0 2.695 2.700 2.695 2.700 gev_build_subspace 23 11.5 0.010 0.010 2.540 2.541 transfer_pw2rs_200 128 14.1 1.582 1.592 2.456 2.457 qs_create_task_list 11 7.9 0.000 0.000 2.430 2.445 generate_qs_task_list 11 8.9 1.356 1.363 2.430 2.444 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.404 2.415 apply_single 120 13.8 0.001 0.001 2.404 2.415 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.319 2.347 2.326 2.354 dbcsr_complete_redistribute 323 11.8 0.898 0.909 2.148 2.316 dbcsr_mm_accdrv_process 9388 16.2 0.413 0.500 2.248 2.273 pw_poisson_set 118 11.5 0.005 0.005 2.138 2.138 calculate_dm_sparse 117 9.7 0.001 0.001 2.110 2.117 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.029 2.033 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.981 1.983 pw_integral_ab_c1d_c1d_gs 117 11.5 1.832 1.836 1.865 1.868 multiply_cannon_sync_h2d 4070 15.5 1.776 1.812 1.776 1.812 qs_ot_get_p 120 10.5 0.001 0.001 1.696 1.707 pw_axpy 1170 12.0 1.585 1.588 1.585 1.588 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.488 1.491 dbcsr_special_finalize 6105 15.5 0.034 0.034 1.478 1.485 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.332 1.480 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.419 1.445 cp_fm_cholesky_invert 14 10.8 1.381 1.381 1.381 1.381 jit_kernel_multiply 13 15.2 1.318 1.377 1.318 1.377 dbcsr_merge_single_wm 4070 16.5 0.136 0.139 1.363 1.370 mp_sendrecv_dv 479 12.8 1.205 1.338 1.205 1.338 multiply_cannon_metrocomm1 4070 15.5 0.013 0.013 1.266 1.326 calculate_rho_core 11 7.9 0.168 0.170 1.266 1.310 dbcsr_dot 1125 12.2 1.185 1.188 1.258 1.270 calculate_first_density_matrix 1 7.0 0.000 0.000 1.193 1.193 dbcsr_sort_data 4070 17.5 0.953 0.957 0.953 0.957 transfer_dbcsr_to_fm 14 10.8 0.001 0.001 0.919 0.943 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.936 0.937 dbcsr_finalize 4628 13.9 0.061 0.061 0.901 0.916 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.763 0.910 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.819 0.820 mp_sum_d 3821 11.6 0.524 0.819 0.524 0.819 dbcsr_copy 7812 13.3 0.200 0.201 0.800 0.809 dbcsr_merge_all 4098 15.1 0.190 0.192 0.791 0.806 build_core_ppnl_forces 11 5.9 0.788 0.804 0.788 0.804 qs_ot_p2m_diag 19 11.0 0.037 0.037 0.797 0.798 mp_alltoall_d11v 1899 13.8 0.789 0.796 0.789 0.796 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.789 0.791 calculate_ptrace_kp 234 9.5 0.001 0.001 0.788 0.790 grid_create_task_list 11 9.9 0.743 0.744 0.743 0.744 cp_fm_cholesky_decompose 28 10.5 0.689 0.712 0.689 0.712 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.695 0.699 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.669 0.670 qs_init_subsys 1 2.0 0.001 0.001 0.656 0.656 make_images_pack 4070 15.5 0.636 0.640 0.650 0.654 qs_env_setup 1 3.0 0.000 0.000 0.648 0.648 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.647 0.647 pw_env_rebuild 1 5.0 0.000 0.000 0.647 0.647 cp_fm_uplo_to_full 47 13.4 0.492 0.647 0.492 0.647 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.635 0.635 cp_fm_diag_elpa_base 19 14.0 0.625 0.627 0.634 0.634 pw_grid_setup 4 6.0 0.000 0.000 0.618 0.618 pw_grid_setup_internal 4 7.0 0.008 0.008 0.607 0.607 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.567 0.567 transfer_rs2pw_70 117 11.9 0.388 0.391 0.562 0.566 make_basis_sm 14 9.3 0.001 0.001 0.561 0.562 calculate_ecore_overlap 22 5.9 0.002 0.002 0.280 0.557 dbcsr_copy_into_existing 22 7.9 0.544 0.553 0.544 0.554 acc_transpose_blocks 4070 15.5 0.024 0.024 0.537 0.543 pw_zero 585 13.0 0.529 0.533 0.529 0.533 dbcsr_mm_accdrv_process_sort 9388 17.2 0.517 0.518 0.517 0.518 pw_grid_sort 4 8.0 0.364 0.365 0.486 0.486 transfer_pw2rs_70 117 14.5 0.309 0.310 0.476 0.477 dbcsr_sort_indices 10929 16.5 0.434 0.435 0.434 0.435 compute_matrix_w 11 5.9 0.000 0.000 0.415 0.416 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.415 0.416 parallel_gemm_fm_cosma 96 8.9 0.410 0.412 0.410 0.412 ot_scf_init 14 7.8 0.002 0.002 0.404 0.406 dbcsr_data_copy_aa2 2343 15.5 0.387 0.397 0.387 0.397 reorthogonalize_vectors 10 9.0 0.000 0.000 0.396 0.396 mp_sum_l 6134 13.5 0.326 0.390 0.326 0.390 mp_alltoall_i22 633 13.6 0.202 0.346 0.202 0.346 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.225 0.226 0.344 0.345 dbcsr_desymmetrize_deep 143 11.8 0.089 0.089 0.333 0.336 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.332 0.336 dbcsr_add_d 1795 13.1 0.003 0.003 0.325 0.325 dbcsr_add_anytype 1795 14.1 0.172 0.174 0.322 0.322 distribute_tasks 11 9.9 0.315 0.316 0.315 0.316 setup_rec_index_2d 4070 14.5 0.301 0.304 0.301 0.304 pw_scale 468 12.0 0.294 0.300 0.294 0.300 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.280 0.283 integrate_v_core_rspace 11 7.9 0.069 0.069 0.281 0.281 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.279 0.279 dbcsr_mm_multrec_finalize 2035 17.5 0.021 0.021 0.276 0.278 dbcsr_mm_sched_finalize 2035 18.5 0.250 0.253 0.255 0.258 pw_multiply_with 117 11.5 0.257 0.257 0.257 0.257 dbcsr_make_untransposed_blocks 2481 13.4 0.238 0.240 0.249 0.252 acc_transpose_blocks_sync 12210 16.5 0.250 0.250 0.250 0.250 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=244.612, 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=121.913, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.135, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.382, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.801, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=17.698, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.683, 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 0.195 0.195 923.391 923.391 qs_mol_dyn_low 1 2.0 0.004 0.005 921.091 921.094 qs_forces 11 3.9 0.002 0.002 921.043 921.043 qs_energies 11 4.9 0.001 0.001 827.584 827.585 scf_env_do_scf 11 5.9 0.001 0.002 788.452 788.453 velocity_verlet 10 3.0 0.002 0.002 735.201 735.218 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 709.746 709.746 rebuild_ks_matrix 117 8.5 0.001 0.001 637.900 637.901 qs_ks_build_kohn_sham_matrix 117 9.5 0.021 0.022 637.899 637.900 qs_ks_update_qs_env 119 7.8 0.001 0.001 558.999 559.000 fft_wrap_pw1pw2 3053 12.6 0.069 0.069 438.384 438.993 fft_wrap_pw1pw2_400 1649 13.9 0.010 0.010 420.312 420.963 qs_vxc_create 117 10.5 0.004 0.004 395.039 395.059 xc_vxc_pw_create 117 11.5 4.718 4.718 395.035 395.055 xc_rho_set_and_dset_create 117 12.5 6.018 6.022 265.384 266.056 qs_rho_update_rho_low 117 7.9 0.001 0.001 228.653 228.659 calculate_rho_elec 234 8.9 6.901 6.909 228.651 228.657 pw_gpu_c1dr3d_3d_ps 1521 15.1 122.744 123.048 219.892 219.920 pw_gpu_r3dc1d_3d_ps 1532 14.1 124.271 124.787 218.404 219.042 sum_up_and_integrate 117 10.5 0.005 0.005 188.564 188.949 xc_pw_derive 702 13.5 0.012 0.012 188.228 188.892 integrate_v_rspace 234 11.5 0.442 0.446 187.709 188.097 density_rs2pw 234 9.9 0.022 0.022 166.951 167.355 xc_functional_eval 234 13.5 0.003 0.003 161.256 161.926 libxc_lda_eval 234 14.5 161.246 161.916 161.252 161.923 xc_pw_divergence 117 12.5 0.007 0.007 123.545 124.214 potential_pw2rs 234 12.5 0.287 0.288 98.459 98.561 grid_integrate_task_list 234 12.5 88.807 89.299 88.807 89.299 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 79.675 79.676 init_scf_loop 13 6.8 0.001 0.001 78.640 78.640 mp_alltoall_z22v 3053 16.6 73.457 73.778 73.457 73.778 grid_collocate_task_list 234 9.9 54.641 55.055 54.641 55.055 x_to_yz 1521 16.1 9.115 9.123 45.237 45.670 yz_to_x 1532 15.1 7.611 7.631 44.946 45.031 transfer_rs2pw 947 10.9 0.020 0.020 36.104 36.596 transfer_rs2pw_400 245 11.8 25.986 26.072 31.630 32.101 pw_gpu_fg 1532 15.1 31.648 31.667 31.648 31.667 pw_gpu_sf 1521 16.1 31.200 31.310 31.200 31.310 transfer_pw2rs 947 13.5 0.016 0.016 29.687 29.687 transfer_pw2rs_400 245 14.3 21.200 21.258 26.382 26.383 init_scf_run 11 5.9 0.000 0.000 24.980 24.980 scf_env_initial_rho_setup 11 6.9 0.000 0.001 24.979 24.979 wfi_extrapolate 11 7.9 0.002 0.002 21.355 21.355 pw_gpu_ffc 1521 16.1 20.685 20.694 20.685 20.694 dbcsr_multiply_generic 2100 12.6 0.147 0.150 18.842 19.230 pw_poisson_solve 117 10.5 0.004 0.004 17.546 17.553 pw_gpu_cff 1532 15.1 17.387 17.405 17.387 17.405 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.172 14.259 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 13.595 13.777 qs_scf_new_mos 106 7.8 0.001 0.001 13.761 13.762 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.760 13.761 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.640 13.640 ot_scf_mini 106 9.8 0.003 0.003 12.348 12.348 pw_derive 1053 13.8 12.221 12.226 12.221 12.226 multiply_cannon 2100 13.6 0.304 0.305 9.327 9.338 pw_copy 2223 13.1 9.135 9.142 9.135 9.142 mp_waitall_1 59747 17.0 8.650 8.757 8.650 8.757 pw_integral_ab_c1d_c1d_gs 117 11.5 8.212 8.265 8.479 8.488 prepare_preconditioner 13 7.8 0.000 0.000 8.374 8.381 make_preconditioner 13 8.8 0.000 0.000 8.374 8.381 multiply_cannon_loop 2100 14.6 0.263 0.266 8.283 8.284 make_m2s 4200 13.6 0.044 0.045 7.508 7.510 ot_mini 106 10.8 0.001 0.001 7.493 7.493 make_images 4200 14.6 1.012 1.019 7.324 7.327 mp_sendrecv_dv 947 12.9 6.848 7.243 6.848 7.243 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.186 7.188 pw_poisson_set 118 11.5 0.006 0.006 6.711 6.718 build_core_ppl_forces 11 5.9 6.378 6.544 6.378 6.544 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.062 6.133 pw_axpy 1638 11.7 5.899 5.916 5.899 5.916 calculate_rho_core 11 7.9 0.450 0.452 5.139 5.211 qs_ot_get_derivative 106 11.8 0.002 0.002 4.684 4.686 build_kinetic_matrix_low 22 6.9 4.493 4.523 4.575 4.606 build_overlap_matrix_low 22 6.9 4.480 4.487 4.554 4.562 multiply_cannon_multrec 4200 15.6 1.810 1.811 4.376 4.384 make_full_single_inverse 13 9.8 0.002 0.002 4.085 4.085 hybrid_alltoall_any 4338 16.5 2.727 2.736 3.938 3.950 make_images_data 4200 15.6 0.055 0.055 3.907 3.912 transfer_rs2pw_140 234 11.9 2.791 2.800 3.752 3.778 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.517 3.653 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.921 2.988 ot_diis_step 106 11.8 0.005 0.006 2.788 2.788 build_core_ppl 11 7.9 2.627 2.668 2.627 2.668 transfer_pw2rs_140 234 14.5 1.709 1.712 2.665 2.667 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.588 2.590 dbcsr_sym_matrix_vector_mult 1206 12.5 0.034 0.034 2.557 2.558 dbcsr_complete_redistribute 312 11.8 1.008 1.011 2.300 2.443 gev_build_subspace 22 11.5 0.009 0.009 2.386 2.386 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.352 2.353 apply_single 119 13.8 0.001 0.001 2.351 2.353 dbcsr_mm_accdrv_process 9484 16.3 0.571 0.635 2.292 2.299 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.210 2.217 2.216 2.223 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.167 2.167 pw_zero 702 12.6 2.145 2.152 2.145 2.152 calculate_dm_sparse 117 9.7 0.001 0.001 2.119 2.120 qs_init_subsys 1 2.0 0.001 0.001 2.025 2.025 qs_env_setup 1 3.0 0.000 0.000 2.017 2.018 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.016 2.018 pw_env_rebuild 1 5.0 0.000 0.000 2.016 2.017 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.953 1.953 pw_grid_setup 4 6.0 0.000 0.000 1.951 1.952 pw_grid_setup_internal 4 7.0 0.022 0.024 1.920 1.921 qs_create_task_list 11 7.9 0.000 0.000 1.814 1.889 generate_qs_task_list 11 8.9 0.918 0.930 1.814 1.889 multiply_cannon_sync_h2d 4200 15.6 1.781 1.821 1.781 1.821 qs_ot_get_p 119 10.6 0.001 0.001 1.774 1.777 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.697 1.714 pw_grid_sort 4 8.0 1.166 1.167 1.586 1.587 dbcsr_special_finalize 6300 15.6 0.036 0.036 1.472 1.474 mp_sum_d 3885 11.5 1.218 1.470 1.218 1.470 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.339 1.470 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.465 1.466 integrate_v_core_rspace 11 7.9 0.159 0.159 1.370 1.370 dbcsr_merge_single_wm 4200 16.6 0.137 0.138 1.355 1.356 multiply_cannon_metrocomm1 4200 15.6 0.013 0.013 1.256 1.313 jit_kernel_multiply 12 15.1 1.196 1.252 1.196 1.252 dbcsr_dot 1134 12.2 1.171 1.178 1.244 1.251 cp_fm_cholesky_invert 13 10.8 1.251 1.251 1.251 1.251 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.210 1.220 mp_sum_l 6329 13.5 0.824 1.197 0.824 1.197 calculate_first_density_matrix 1 7.0 0.000 0.000 1.184 1.184 pw_scale 585 11.9 1.107 1.109 1.107 1.109 dbcsr_finalize 4788 14.0 0.064 0.064 0.959 0.972 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.962 0.962 dbcsr_sort_data 4200 17.6 0.945 0.947 0.945 0.947 fft_wrap_pw1pw2_20 468 13.2 0.002 0.002 0.909 0.930 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=923.391, 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=352.866, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_lda_eval", label="libxc_lda_eval", y=161.246, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=124.271, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=122.744, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.807, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=73.457, 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 0.019 105.820 105.820 qs_energies 1 2.0 0.000 0.000 105.500 105.502 mp2_main 1 3.0 0.000 0.000 98.875 98.877 mp2_gpw_main 1 4.0 0.000 0.000 97.146 97.148 rpa_ri_compute_en 1 5.0 0.000 0.000 88.874 88.875 rpa_num_int 1 6.0 0.001 0.001 88.864 88.866 compute_mat_P_omega 1 7.0 0.002 0.002 70.657 70.660 dbt_total 2336 9.6 0.022 0.022 70.545 70.546 compute_mat_P_omega_contract 10 8.0 5.382 5.432 70.326 70.338 dbt_contract 787 11.0 0.049 0.049 46.676 46.677 dbt_tas_total 1149 12.2 0.141 0.143 36.302 36.302 dbt_tas_multiply 807 12.1 0.003 0.003 35.600 35.601 dbt_tas_dbm 807 14.1 0.006 0.006 27.901 27.901 dbm_multiply 807 16.1 26.549 26.779 26.549 26.779 compute_mat_P_omega_calc_M_occ 250 9.0 5.413 5.462 24.578 24.578 dbt_copy 1107 10.7 0.068 0.069 24.145 24.214 dbt_tas_mm_1N 524 15.1 0.003 0.003 18.044 18.352 dbt_reshape 594 11.8 6.746 6.966 16.219 16.313 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.555 15.555 compute_QP_energies 1 7.0 0.000 0.000 12.051 12.051 compute_self_energy_cubic_gw 1 8.0 0.123 0.129 12.051 12.051 dbt_tas_reserve_blocks_index 3266 14.3 0.662 0.666 10.315 10.482 dbm_reserve_blocks 3634 15.3 9.943 10.106 9.943 10.106 dbt_crop 1042 12.0 6.848 6.983 9.102 9.278 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.917 8.917 dbt_reserve_blocks_index 2347 13.0 0.326 0.327 8.587 8.842 dbt_reserve_blocks_index_array 2289 12.1 0.012 0.012 8.385 8.662 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 8.262 8.262 mp_waitall_2 2656 15.9 7.668 7.694 7.668 7.694 dbt_tas_mm_2 251 15.0 0.003 0.003 7.611 7.611 dbt_communicate_buffer 594 12.8 0.012 0.012 6.973 7.003 scf_env_do_scf 1 3.0 0.000 0.000 6.082 6.082 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.082 6.082 contract_cubic_gw 21 9.0 0.000 0.000 5.660 5.660 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.599 5.627 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.482 5.508 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.617 4.667 multiply_cannon 30 9.1 0.005 0.006 4.422 4.467 dbt_tas_copy 511 11.5 2.504 2.526 4.380 4.443 multiply_cannon_loop 30 10.1 0.005 0.005 4.366 4.413 multiply_cannon_multrec 60 11.1 0.246 0.255 3.779 3.781 get_2c_integrals 1 6.0 0.000 0.000 3.728 3.728 dbcsr_mm_accdrv_process 328 12.3 0.022 0.022 3.250 3.268 mp_sync 8688 11.6 2.734 3.240 2.734 3.240 jit_kernel_multiply 17 11.6 3.222 3.240 3.222 3.240 qs_scf_new_mos 17 5.0 0.000 0.000 3.104 3.138 compute_2c_integrals 1 7.0 0.000 0.000 2.940 2.940 trace_sigma_gw 21 9.0 0.380 0.390 2.719 2.719 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.240 0.240 2.352 2.517 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.466 2.470 qs_ks_build_kohn_sham_matrix 18 6.9 0.002 0.002 2.458 2.458 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.427 2.428 rebuild_ks_matrix 17 6.0 0.000 0.000 2.420 2.421 convert_to_new_pgrid 2421 14.1 0.036 0.036 2.403 2.409 dbm_copy 1614 15.1 2.367 2.373 2.367 2.373 fill_fm_L_from_L_loc_non_block 1 8.0 0.000 0.000 2.344 2.363 build_3c_integrals 5 6.0 1.511 1.526 2.173 2.338 fill_fm_L_from_L_loc_non_block 1 9.0 2.249 2.267 2.249 2.267 dbt_split_copyback 70 10.6 0.875 0.877 2.186 2.199 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=105.82, 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=48.065999999999995, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=26.549, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=9.943, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=7.668, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.848, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=6.746, 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 0.024 202.262 202.262 qs_forces 1 2.0 0.000 0.000 201.801 201.801 rebuild_ks_matrix 7 6.6 0.000 0.000 197.733 197.734 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 197.733 197.734 hfx_ks_matrix 7 8.6 0.000 0.000 193.802 193.810 dbt_total 849 11.0 0.009 0.009 144.283 144.283 hfx_ri_update_ks 7 9.6 0.000 0.000 108.651 108.651 hfx_ri_update_ks_Pmat 7 10.6 22.394 22.406 108.646 108.646 qs_energies 1 3.0 0.000 0.000 103.551 103.551 scf_env_do_scf 1 4.0 0.000 0.000 101.583 101.583 qs_ks_update_qs_env 8 6.0 0.000 0.000 99.528 99.529 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 98.212 98.212 hfx_ri_update_forces 1 7.0 1.095 1.098 85.149 85.157 dbt_contract 207 12.4 0.051 0.052 82.130 82.130 dbt_tas_total 369 13.4 0.079 0.079 67.568 67.568 dbt_tas_multiply 216 13.5 0.001 0.001 64.656 64.656 dbt_copy 423 11.8 0.045 0.046 57.256 57.830 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 55.407 55.407 dbt_tas_dbm 216 15.5 0.002 0.002 50.374 50.374 hfx_ri_forces_Pmat_3c 1 8.0 3.639 3.672 49.124 49.190 dbm_multiply 216 17.5 47.395 47.577 47.395 47.577 init_scf_loop 2 5.0 0.000 0.000 46.174 46.174 dbt_reshape 175 13.2 19.214 19.444 43.457 43.840 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 30.438 30.438 precalc_derivatives 1 8.0 1.957 1.965 29.428 29.430 mp_waitall_2 1022 16.5 22.589 22.610 22.589 22.610 dbt_tas_mm_2 91 16.5 0.001 0.001 20.782 20.782 dbt_tas_reserve_blocks_index 1323 15.4 1.686 1.689 18.421 18.605 dbt_communicate_buffer 175 14.2 0.005 0.005 18.485 18.503 dbm_reserve_blocks 1491 16.3 17.377 17.560 17.377 17.560 dbt_crop 372 13.7 13.407 13.627 17.275 17.540 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 16.409 16.409 build_3c_derivatives 3 9.0 2.470 2.509 15.726 15.727 dbt_tas_mm_3T 77 17.1 0.001 0.001 15.583 15.622 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 15.505 15.506 dbt_reserve_blocks_index 889 14.5 0.627 0.634 14.848 15.043 dbt_reserve_blocks_index_array 859 13.5 0.007 0.007 14.559 14.750 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 14.655 14.655 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.494 11.503 dbt_tas_copy 248 12.5 4.387 4.457 8.333 8.395 mp_sync 2901 12.8 6.730 7.551 6.730 7.551 dbt_tas_replicate 168 15.1 2.432 2.442 5.433 5.498 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.412 5.412 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.667 4.669 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.702 1.706 4.521 4.525 dbt_tas_communicate_buffer 336 16.2 0.005 0.006 4.122 4.160 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=202.262, 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=73.293, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=47.395, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=22.589, 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=22.394, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=19.214, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=17.377, 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 0.010 0.011 105.159 105.159 qs_energies 1 2.0 0.000 0.000 104.972 104.972 mp2_main 1 3.0 0.000 0.000 97.883 97.883 mp2_gpw_main 1 4.0 0.001 0.001 97.474 97.474 mp2_ri_gpw_compute_in 1 5.0 0.574 0.579 52.384 52.386 mp2_ri_gpw_compute_en 1 5.0 0.099 0.099 45.028 45.030 mp2_ri_gpw_compute_in_loop 1 6.0 0.014 0.014 43.950 43.957 mp2_ri_gpw_compute_en_RI_loop 1 6.0 13.053 13.184 42.339 42.340 dbcsr_multiply_generic 2666 8.0 0.164 0.166 23.025 23.236 ao_to_mo_and_store_B_mult_1 1328 7.0 0.015 0.015 22.065 22.276 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.739 0.748 16.887 16.958 mp2_eri_3c_integrate_gpw 1328 7.0 0.018 0.019 16.169 16.409 local_gemm 1040 8.0 16.148 16.210 16.148 16.210 make_m2s 5332 9.0 0.057 0.057 12.721 12.893 make_images 5332 10.0 2.300 2.301 12.532 12.704 multiply_cannon 2666 9.0 0.408 0.412 9.614 10.003 hybrid_alltoall_any 6683 11.6 8.353 8.533 8.631 8.810 multiply_cannon_loop 2666 10.0 0.214 0.215 8.397 8.720 make_images_data 5332 11.0 0.075 0.075 8.541 8.718 fft_wrap_pw1pw2 26668 10.4 0.144 0.145 7.850 8.046 integrate_v_rspace 1338 8.0 1.080 1.094 7.962 8.011 get_2c_integrals 1 6.0 0.004 0.004 7.852 7.860 collocate_function 1328 8.0 5.116 5.129 7.115 7.289 compute_2c_integrals 1 7.0 0.008 0.008 7.250 7.251 compute_2c_integrals_loop_lm 1 8.0 0.022 0.022 7.030 7.069 mp2_eri_2c_integrate_gpw 1 9.0 2.104 2.137 7.008 7.047 mp2_ri_gpw_compute_en_comm 221 7.0 1.049 1.059 6.055 6.274 scf_env_do_scf 1 3.0 0.000 0.000 6.197 6.199 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.197 6.198 grid_integrate_task_list 1338 9.0 5.489 5.520 5.489 5.520 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.587 3.602 5.457 5.480 mp2_ri_gpw_compute_en_ener 1040 7.0 5.173 5.189 5.173 5.189 fft_wrap_pw1pw2_20 10647 11.4 0.023 0.024 4.463 4.627 multiply_cannon_multrec 2676 11.0 2.099 2.385 4.290 4.576 qs_scf_new_mos 10 5.0 0.000 0.000 4.509 4.512 mp_sendrecv_dm3 442 8.0 3.960 4.182 3.960 4.182 pw_gpu_r3dc1d_3d 13282 12.2 3.838 4.134 3.838 4.134 eigensolver 11 5.8 0.002 0.002 3.173 3.176 potential_pw2rs 2666 10.0 0.106 0.106 2.816 2.968 pw_gpu_c1dr3d_3d 13280 12.7 2.765 2.866 2.765 2.866 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.519 2.521 cp_fm_diag_elpa_base 11 7.8 2.433 2.453 2.518 2.519 collocate_single_gaussian 1328 10.0 0.097 0.097 2.348 2.512 fft_wrap_pw1pw2_10 15957 11.5 0.021 0.022 2.436 2.466 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.231 2.397 copy_dbcsr_to_fm 1351 8.0 0.034 0.034 2.295 2.304 replicate_iaK_2intgroup 1 6.0 2.146 2.155 2.291 2.301 fill_local_i_aL 884 7.5 2.218 2.233 2.218 2.233 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=105.159, 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=56.943000000000005, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=16.148, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="mp2_ri_gpw_compute_en_RI_loop", label="mp2_ri_gpw_compute_en_RI_loop", y=13.053, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.353, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.489, 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=5.173, 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 0.074 0.075 206.613 206.613 qs_energies 1 2.0 0.000 0.000 205.518 205.519 scf_env_do_scf 1 3.0 0.000 0.000 192.044 192.044 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 192.043 192.044 qs_ks_update_qs_env 15 5.0 0.000 0.000 105.239 105.260 rebuild_ks_matrix 15 6.0 0.000 0.000 105.028 105.049 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 105.028 105.049 qs_vxc_create 15 8.0 0.001 0.001 61.944 62.007 qs_scf_new_mos 15 5.0 0.001 0.001 54.967 55.015 fft_wrap_pw1pw2 1086 10.0 0.027 0.028 53.976 54.070 calculate_dispersion_nonloc 15 9.0 11.145 11.209 53.266 53.323 eigensolver 15 6.0 0.002 0.003 45.053 45.089 sum_up_and_integrate 15 8.0 0.000 0.000 41.532 41.610 integrate_v_rspace 15 9.0 0.047 0.048 41.507 41.586 grid_integrate_task_list 15 10.0 34.286 34.308 34.286 34.308 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.153 29.155 calculate_rho_elec 16 6.0 0.188 0.189 29.153 29.155 fft_wrap_pw1pw2_150 765 11.0 0.005 0.005 28.222 28.322 pw_gpu_c1dr3d_3d_ps 585 12.1 5.651 5.790 28.227 28.240 cp_fm_diag_elpa 15 7.0 0.000 0.000 27.378 27.384 cp_fm_diag_elpa_base 15 8.0 25.463 26.076 27.372 27.373 pw_gpu_r3dc1d_3d_ps 501 11.9 4.882 5.122 25.715 25.820 grid_collocate_task_list 16 7.0 17.453 17.468 17.453 17.468 cp_fm_cholesky_restore 45 7.0 15.667 16.429 15.667 16.429 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 13.235 13.324 density_rs2pw 16 7.0 0.002 0.002 11.501 11.511 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.148 10.148 mp_alltoall_z22v 1086 14.0 9.678 10.090 9.678 10.090 vdW_energy 15 10.0 9.730 9.770 9.730 9.770 pw_gpu_ffc 585 13.1 9.293 9.313 9.293 9.313 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.862 8.869 xc_vxc_pw_create 15 9.0 0.189 0.190 8.677 8.684 pw_gpu_cff 501 12.9 8.573 8.617 8.573 8.617 potential_pw2rs 15 10.0 0.007 0.007 7.173 7.231 pw_gpu_sf 585 13.1 7.052 7.081 7.052 7.081 copy_dbcsr_to_fm 16 5.9 0.001 0.001 6.807 6.883 pw_gpu_fg 501 12.9 6.845 6.864 6.845 6.864 x_to_yz 585 13.1 1.007 1.013 6.198 6.276 dbcsr_complete_redistribute 46 8.3 1.767 1.811 5.737 5.778 yz_to_x 501 12.9 0.870 0.877 5.358 5.677 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.664 5.664 cp_fm_uplo_to_full 30 8.0 3.914 5.246 3.914 5.246 build_core_ppnl 1 5.0 5.082 5.164 5.082 5.164 xc_pw_derive 90 11.0 0.001 0.001 5.122 5.135 xc_rho_set_and_dset_create 15 10.0 0.133 0.133 5.000 5.005 gspace_mixing 14 5.0 0.132 0.132 4.258 4.258 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=206.613, 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=102.599, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.286, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=25.463, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.453, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=15.667, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=11.145, 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 2.309 2.370 165.827 165.827 qs_energies 1 2.0 0.000 0.000 163.374 163.376 ls_scf 1 3.0 0.000 0.000 156.278 156.280 ls_scf_main 1 4.0 0.000 0.001 144.548 144.548 density_matrix_trs4 5 5.0 0.004 0.004 115.544 115.552 dbcsr_multiply_generic 95 6.2 0.165 0.165 99.960 100.013 multiply_cannon 95 7.2 1.788 1.868 70.413 70.520 multiply_cannon_loop 95 8.2 0.176 0.178 58.881 59.056 multiply_cannon_multrec 190 9.2 44.856 44.926 50.251 50.317 ls_scf_dm_to_ks 5 5.0 0.000 0.000 27.095 27.111 make_m2s 190 7.2 0.015 0.015 24.693 24.719 make_images 190 8.2 5.455 5.708 24.125 24.150 matrix_ls_to_qs 5 6.0 0.000 0.000 18.014 18.242 dbcsr_complete_redistribute 11 7.5 10.989 11.190 15.422 15.620 matrix_decluster 5 7.0 0.000 0.000 14.069 14.264 arnoldi_extremal 6 6.2 0.000 0.000 11.654 11.654 arnoldi_normal_ev 6 7.2 0.005 0.005 11.653 11.654 build_subspace 12 8.2 0.033 0.033 11.420 11.420 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.018 11.230 make_images_data 190 9.2 0.007 0.007 10.328 10.578 rebuild_ks_matrix 6 7.2 0.000 0.000 10.543 10.546 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.543 10.546 dbcsr_matrix_vector_mult 310 9.0 0.076 0.077 10.362 10.398 build_dftb_coulomb 6 9.2 0.806 0.810 10.239 10.243 hybrid_alltoall_any 201 10.0 6.666 6.817 9.924 10.176 ls_scf_init_scf 1 4.0 0.000 0.000 10.015 10.015 dbcsr_matrix_vector_mult_local 310 10.0 9.864 9.900 9.868 9.903 tb_ewald_overlap 6 10.2 9.108 9.166 9.108 9.166 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.038 8.044 calculate_norms 380 9.2 7.993 8.009 7.993 8.009 dbcsr_finalize 277 7.6 0.101 0.108 7.733 7.977 dbcsr_merge_all 247 8.6 1.540 1.783 7.099 7.330 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 7.319 7.320 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.035 7.035 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.430 6.484 build_neighbor_lists_sab_tbe 1 5.0 6.241 6.295 6.241 6.295 setup_rec_index_2d 190 8.2 5.182 5.217 5.182 5.217 dbcsr_copy 443 8.0 0.935 0.964 4.891 4.954 dbcsr_special_finalize 285 9.2 0.005 0.005 4.848 4.851 dbcsr_add_d 130 6.0 0.001 0.001 4.541 4.798 dbcsr_add_anytype 130 7.0 1.920 1.930 4.540 4.797 dbcsr_sort_indices 643 10.1 4.590 4.594 4.590 4.594 dbcsr_dot 66 6.3 3.918 3.935 4.360 4.440 dbcsr_data_new 3509 9.3 4.345 4.387 4.345 4.387 dbcsr_mm_accdrv_process 8119 10.0 0.445 0.517 4.287 4.288 dbcsr_copy_into_existing 5 8.0 3.944 3.978 3.944 3.978 dbcsr_mm_accdrv_process_sort 8119 11.0 3.783 3.795 3.783 3.795 mp_waitall_1 2666 10.6 3.671 3.677 3.671 3.677 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.496 3.658 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.495 3.658 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.464 3.627 dbcsr_mm_accdrv_init 95 11.2 0.328 0.441 3.464 3.627 tree_to_linear_d 11 10.5 3.591 3.599 3.591 3.599 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=165.827, 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=83.017, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=44.856, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=10.989, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=9.864, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.108, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.993, 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 51.635 51.635 lib_test 1 2.0 0.000 0.000 51.618 51.629 dbcsr_run_tests 3 3.0 0.000 0.001 51.618 51.628 test_multiplies_multiproc 3 4.0 0.001 0.001 39.985 40.012 dbcsr_multiply_generic 9 5.0 0.002 0.002 31.028 31.036 multiply_cannon 9 6.0 0.312 0.601 20.564 21.174 multiply_cannon_loop 9 7.0 0.003 0.003 18.954 19.333 multiply_cannon_multrec 18 8.0 10.012 10.363 17.445 17.828 dbcsr_make_random_matrix 9 4.0 7.986 8.083 11.490 11.522 dbcsr_finalize 27 5.7 0.001 0.001 7.780 7.916 dbcsr_merge_all 18 6.5 3.779 3.782 7.661 7.794 dbcsr_mm_accdrv_process 8199 9.0 1.195 1.271 7.193 7.214 dbcsr_redistribute 9 5.0 3.727 3.735 6.256 6.264 make_m2s 18 6.0 0.001 0.001 5.303 5.333 make_images 18 7.0 0.392 0.410 5.266 5.294 dbcsr_mm_accdrv_process_sort 8199 10.0 4.932 4.998 4.932 4.998 make_images_data 18 8.0 0.001 0.001 3.118 3.129 hybrid_alltoall_any 18 9.0 2.562 2.573 3.075 3.085 mp_alltoall_d11v 27 6.0 2.233 2.249 2.233 2.249 dbcsr_data_copy_aa2 18 7.5 1.825 1.970 1.825 1.970 tree_to_linear_d 9 7.0 1.912 1.930 1.912 1.930 dbcsr_data_release 507 7.7 1.465 1.473 1.465 1.473 mp_sum_l 61 4.9 0.636 1.270 0.636 1.270 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.635 1.270 dbcsr_data_new 354 7.4 1.010 1.148 1.010 1.148 jit_kernel_multiply 6 10.0 1.066 1.097 1.066 1.097 dbcsr_checksum 6 5.0 1.057 1.062 1.065 1.065 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=51.635, yerr=0.0 Plot: name="dbcsr_timings_6cpu_1gpu", title="Timings of dbcsr with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="rest", label="rest", y=21.198999999999998, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=10.012, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.986, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.932, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.779, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.727, 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 0.046 0.048 213.122 213.122 qs_mol_dyn_low 1 2.0 0.004 0.004 211.537 211.574 qs_forces 6 3.8 0.001 0.001 132.081 132.082 qs_energies 6 4.8 0.001 0.001 124.577 124.577 scf_env_do_scf 6 5.8 0.000 0.000 117.511 117.511 scf_env_do_scf_inner_loop 113 6.2 0.006 0.009 110.030 110.030 velocity_verlet 5 3.0 0.003 0.003 101.972 102.024 rebuild_ks_matrix 119 8.1 0.001 0.001 90.816 90.816 qs_ks_build_kohn_sham_matrix 119 9.1 0.020 0.021 90.815 90.815 qs_ks_update_qs_env 119 7.3 0.001 0.001 85.685 85.685 fft_wrap_pw1pw2 2059 12.4 0.044 0.045 71.804 71.829 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 68.777 68.843 qs_vxc_create 119 10.1 0.004 0.004 57.463 57.464 xc_vxc_pw_create 119 11.1 1.577 1.580 57.460 57.460 qmmm_el_coupling 6 3.8 0.000 0.000 41.250 41.261 qmmm_elec_with_gaussian 6 4.8 0.023 0.023 41.244 41.255 xc_pw_derive 714 13.1 0.010 0.010 40.175 40.198 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 39.457 39.727 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.800 10.851 38.632 38.633 qmmm_forces 6 3.8 0.002 0.002 35.044 35.045 qmmm_elec_gaussian_low_G 6 6.8 34.419 34.652 34.419 34.652 qmmm_forces_with_gaussian 6 4.8 0.023 0.023 34.306 34.605 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 32.902 33.196 pw_gpu_r3dc1d_3d_ps 964 14.0 9.699 9.748 33.115 33.141 xc_rho_set_and_dset_create 119 12.1 2.517 2.522 28.645 28.652 qmmm_forces_gaussian_low_G 6 6.8 27.627 27.946 27.627 27.946 xc_pw_divergence 119 12.1 0.006 0.006 26.825 26.834 qs_rho_update_rho_low 119 7.3 0.001 0.001 23.989 24.224 calculate_rho_elec 119 8.3 1.135 1.135 23.988 24.224 mp_alltoall_z22v 2059 16.4 18.379 18.548 18.379 18.548 density_rs2pw 119 9.3 0.008 0.008 17.640 17.856 sum_up_and_integrate 119 10.1 0.002 0.003 16.582 16.620 integrate_v_rspace 119 11.1 0.022 0.022 16.396 16.431 x_to_yz 1095 15.8 2.341 2.350 12.339 12.448 dbcsr_multiply_generic 2598 12.3 0.106 0.108 11.785 11.935 potential_pw2rs 119 12.1 0.034 0.035 10.641 10.642 multiply_cannon 2598 13.3 0.239 0.244 10.042 10.315 yz_to_x 964 15.0 1.815 1.816 10.195 10.265 multiply_cannon_loop 2598 14.3 0.280 0.285 9.513 9.785 qs_ks_ddapc 119 10.1 0.002 0.002 9.508 9.512 pw_gpu_sf 1095 15.8 8.710 8.738 8.710 8.738 pw_gpu_fg 964 15.0 8.107 8.168 8.107 8.168 init_scf_loop 6 6.8 0.000 0.000 7.478 7.478 qs_scf_new_mos 113 7.2 0.001 0.001 7.332 7.334 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.331 7.333 multiply_cannon_multrec 5196 15.3 3.294 3.337 7.016 7.073 ot_scf_mini 113 9.2 0.002 0.002 7.028 7.029 pw_gpu_ffc 1095 15.8 6.765 6.795 6.765 6.795 grid_integrate_task_list 119 12.1 5.732 5.769 5.732 5.769 xc_functional_eval 238 13.1 0.003 0.003 5.349 5.352 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.275 5.300 qmmm_forces_with_gaussian_LG 6 7.8 5.275 5.300 5.275 5.300 grid_collocate_task_list 119 9.3 5.181 5.210 5.181 5.210 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.163 5.163 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 5.038 5.075 qmmm_elec_with_gaussian_LG 6 7.8 5.038 5.075 5.038 5.075 pw_gpu_cff 964 15.0 5.043 5.060 5.043 5.060 ot_mini 113 10.2 0.001 0.001 4.899 4.899 init_scf_run 6 5.8 0.000 0.000 4.823 4.823 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.823 4.823 pw_poisson_solve 125 9.9 0.004 0.004 4.806 4.812 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=213.122, 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=112.19800000000002, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=34.419, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=27.627, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.379, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.8, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.699, yerr=0.0 Summary: Performance test took 40 minutes. Status: OK ---> Removed intermediate container 4f5f32b5d949 ---> 68b494bdcab4 Step 45/46 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 8edcd770c7df ---> Removed intermediate container 8edcd770c7df ---> ace26e3568f8 Step 46/46 : ENTRYPOINT [] ---> Running in 704718a39128 ---> Removed intermediate container 704718a39128 ---> 607c3420052b [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 607c3420052b 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: 2026-07-08 07:08:11+00:00