StartDate: 2026-09-23 00:06:50+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 68e6fa9c9ea3e47e6ce0f91d3760683403ad26c4 CommitTime: 2026-09-22 18:24:30 +0200 CommitAuthor: Dynamics of Condensed Matter CommitSubject: Add a direct Python interface to libcp2k with ASE and MPI support (#6060) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=68e6fa9c9ea3e47e6ce0f91d3760683403ad26c4 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 499.5MB Step 1/47 : FROM docker.io/nvidia/cuda:12.9.1-devel-ubuntu24.04 12.9.1-devel-ubuntu24.04: Pulling from nvidia/cuda 32f112e3802c: Pulling fs layer 644e9b203583: Pulling fs layer 02559cd4bc8d: Pulling fs layer 2cd52cbb1ebe: Pulling fs layer 6e8af4fd0a07: Pulling fs layer 15a17189b2df: Pulling fs layer 02cb0e091e33: Pulling fs layer 9c3d619183d2: Pulling fs layer 7f7602a82106: Pulling fs layer 5a2aba542b08: Pulling fs layer 6cb9b761b877: Pulling fs layer 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 2cd52cbb1ebe: Waiting 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Download complete 7f7602a82106: Verifying Checksum 7f7602a82106: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 6cb9b761b877: Verifying Checksum 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: Verifying Checksum 15a17189b2df: Download complete 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/47 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/47 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/47 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/47 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/47 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/47 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> ae920e0abda3 Step 8/47 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 94839a704e2d Step 9/47 : RUN mkdir scripts ---> Using cache ---> 433a8b0a0499 Step 10/47 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./scripts/ ---> Using cache ---> 86bcd13b275b Step 11/47 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 4b3f40595567 Step 12/47 : RUN ./install_cp2k_toolchain.sh --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --with-libgint=install --with-sirius=install --gpu-ver=V100 --dry-run ---> Using cache ---> 608e4e6feb30 Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 1b07c6bd9e58 Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 5bbe76dad3a0 Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 0ddbcb949fce Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 950b5cf15234 Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 57ceb6f5d8ca Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> e8f102e0077a Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 5de9c1c7ddf7 Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> fadce28ceee6 Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 770a0a39cda4 Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> a79078017754 Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 9c67038831af Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 204c109218cc Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 0880df0dc1c0 Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 4cdd87b4cf6e Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> 299e04c5aa50 Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> fd4d77741611 Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> 733ed56ca337 Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 48cdcc1f3932 Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> f44cacd67685 Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> cf2340ba169c Step 33/47 : WORKDIR /opt/cp2k ---> Using cache ---> 263060a7a2b1 Step 34/47 : COPY ./src ./src ---> 544a0f127e93 Step 35/47 : COPY ./data ./data ---> 07ec0d2f61d5 Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> 714d317ef28b Step 37/47 : COPY ./cmake ./cmake ---> 442bdc9bcd4b Step 38/47 : COPY ./CMakeLists.txt . ---> 69a141352de4 Step 39/47 : COPY ./CMakePresets.json . ---> fb41d5cc1d45 Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 6f34940f8799 Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in eaf6e24a9709 ==================== Building CP2K ==================== -- The Fortran compiler identification is GNU 13.3.0 -- The C compiler identification is GNU 13.3.0 -- The CXX compiler identification is GNU 13.3.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/bin/gfortran - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/gcc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/g++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found PkgConfig: /usr/bin/pkg-config (found version "1.8.1") -- Found Python: /usr/bin/python3.12 (found version "3.12.3") found components: Interpreter -- Found MPI_C: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so (found version "5.0") -- Found MPI_CXX: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so (found version "5.0") -- Found MPI_Fortran: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpifort.so (found version "5.0") -- Found MPI: TRUE (found version "5.0") found components: C CXX Fortran -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS _mkl_interface_library _mkl_thread_library _mkl_core_library _mkl_scalapack_library _mkl_blacs_library) -- Checking for module 'openblas' -- Found openblas, version 0.3.34 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Checking for module 'scalapack' -- Package 'mpi', required by 'scalapack', not found Package 'lapack', required by 'scalapack', not found Package 'blas', required by 'scalapack', not found -- Found SCALAPACK: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a -- Found Threads: TRUE -- Using LIBXS + LIBXSMM for Small Matrix Multiplication -- CP2K_WITH_GPU is deprecated in favor of CMAKE_HIP_ARCHITECTURES or CMAKE_CUDA_ARCHITECTURES ------------------------------------------------------------ - DBCSR - ------------------------------------------------------------ -- Found MPI: TRUE (found version "5.0") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- The CUDA compiler identification is NVIDIA 12.9.86 with host compiler GNU 13.3.0 -- Detecting CUDA compiler ABI info -- Detecting CUDA compiler ABI info - done -- Check for working CUDA compiler: /usr/local/cuda/bin/nvcc - skipped -- Detecting CUDA compile features -- Detecting CUDA compile features - done -- Found CUDAToolkit: /usr/local/cuda/targets/x86_64-linux/include (found version "12.9.86") ----------------------------------------------------------- - CUDA - ----------------------------------------------------------- -- GPU architecture number: 70 -- GPU profiling enabled: OFF -- CUDA compiler and libraries found ------------------------------------------------------------ - OPENMP - ------------------------------------------------------------ -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Checking for one of the modules 'elpa_openmp' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "2.2.0") found components: C Fortran -- Found MPI: TRUE (found version "5.0") found components: CXX -- Found OPENBLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Checking for one of the modules 'fftw3' -- Checking for one of the modules 'fftw3f' -- Checking for one of the modules 'fftw3l' -- Checking for one of the modules 'fftw3q' -- Found Fftw: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Boost detected. satisfied by headers bundled with Libint2 distribution -- Found LibGint: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a -- Component omp of Spglib: NOT FOUND -- Component fortran of Spglib: FOUND (LIB_TYPE: static) -- Found package: Spglib -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- multicharge: Find installed package -- toml-f: Find installed package -- s-dftd3: Find installed package -- Found GSL: /opt/cp2k-toolchain/install/gsl-2.8/include (found version "2.8") -- Checking for one of the modules 'libxc>=3.0.0' -- Found LibXC: /opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxc.a (Required is at least version "3.0.0") -- Found LibSPG: /opt/cp2k-toolchain/install/spglib-2.7.0/lib/libsymspg.a -- Found HDF5: hdf5-shared (found version "2.2.0") found components: C -- Found FFTW: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Looking for Fortran sgemm -- Looking for Fortran sgemm - not found -- Found BLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_CUDA: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Checking for one of the modules 's-dftd3' -- Checking for one of the modules 'mctc-lib' -- Found DFTD3: /opt/cp2k-toolchain/install/tblite-0.7.0/lib/libs-dftd3.a -- Checking for one of the modules 'dftd4' -- Checking for one of the modules 'multicharge' -- Found DFTD4: /opt/cp2k-toolchain/install/tblite-0.7.0/lib/libdftd4.a -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so;-lm;-ldl -- Checking for one of the modules 'scalapack' -- Checking for one of the modules 'elpa;elpa_openmp;elpa-openmp-2019.05.001;elpa_openmp-2019.11.001;elpa_openmp-2020.05.001;elpa-2019.05.001;elpa-2019.11.001;elpa-2020.05.001' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so -- Checking for module 'libvdwxc>=0.5.0' -- Found libvdwxc, version 0.5.0 -- Checking for module 'fftw3' -- Found fftw3, version 3.3.11 -- Found LibVDWXC: vdwxc;fftw3 (Required is at least version "0.5.0") -- Setting build type to 'Release' as none was specified. -- Performing Test f2008-norm2 -- Performing Test f2008-norm2 - Success -- Performing Test f2008-block_construct -- Performing Test f2008-block_construct - Success -- Performing Test f2008-contiguous -- Performing Test f2008-contiguous - Success -- Performing Test f95-reshape-order-allocatable -- Performing Test f95-reshape-order-allocatable - Success -- FYPP preprocessor found. -- Adding libxs_jit.F from dependency libxs for compilation -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - Vendor: OpenBLAS - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.34/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so - LAPACK - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.34/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so - MPI - Include directories: /opt/cp2k-toolchain/install/mpich-5.0.1/include - Libraries: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so;/opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so - MPI_F08: Enabled - ScaLAPACK - Vendor: auto - Include directories: - Libraries: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a - Hardware acceleration - Backend: CUDA - GPU architectures: 70 - GPU profiling enabled: OFF - GPU-accelerated modules - ELPA: ON - GRID: ON - DBM: ON - PW: ON - LibXC - Include directories: /opt/cp2k-toolchain/install/libxc-7.1.2/include/ - Libraries: /opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxc.a - Spglib - Include directories: /opt/cp2k-toolchain/install/spglib-2.7.0/include;$ - HDF5 - Include directories: /opt/cp2k-toolchain/install/hdf5-2.2.0/include - Libraries: hdf5-shared - FFTW3 - Include directories: /opt/cp2k-toolchain/install/fftw-3.3.11/include - Libraries: /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a - LIBXS - Include directories: - Libraries: - SpLA - Include directories: /opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include;/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla - Libraries: $;$;$;$;MPI::MPI_CXX;MPI::MPI_C;MPI::MPI_Fortran - SpLA GEMM offloading - DFTD4 - Enabled via TBLITE - Include directories: /opt/cp2k-toolchain/install/tblite-0.7.0/include;/opt/cp2k-toolchain/install/tblite-0.7.0/include/dftd4/GNU-13.3.0 - Libraries: - TBLITE - Include directories: - Libraries: - SIRIUS - Include directories: - Libraries: - COSMA - Include directories: /opt/cp2k-toolchain/install/COSMA-2.8.4-cuda/include - Libraries: MPI::MPI_CXX;costa::costa;$;$;$<$:cosma::BLAS::blas>;$;$<$:Tiled-MM::Tiled-MM>;$<$:Tiled-MM::Tiled-MM>;$<$:semiprof::semiprof>;$<$:cosma::scalapack::scalapack> - Libint2 - Include directories: - Libraries: - LibGint - include directories: /opt/cp2k-toolchain/install/libGint-v1/include - libraries: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a - ELPA - Include directories: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/include/elpa_openmp-2026.02.002 - Libraries: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -------------------------------------------------------------------- - - - Dependencies not included in this build - - - -------------------------------------------------------------------- - DeePMD - PEXSI - ACE (libpace) - LibSMEAGOL - MiMiC - DLA-Future - PLUMED - LibFCI - GauXC - Libvori - LibTorch - TREXIO - OpenPMD - GreenX After building and installing CP2K, run the regtests with: /opt/cp2k/tests/do_regtest.py /opt/cp2k/bin psmp -- Configuring done (13.8s) -- Generating done (0.8s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container eaf6e24a9709 ---> 6d6689a3f32c Step 42/47 : COPY ./benchmarks ./benchmarks ---> e34994a81775 Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> d7d0e6ad55e5 Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 58495fc3a08d Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in ffcbd00ec96c ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 cosma libxs libxsmm dbcsr_acc spglib openblas libdftd4 s_dftd3 mctc-lib tblite sirius offload_cuda spla_gemm_offloading libvdwxc hdf5 libGint ========== Checking Benchmark Inputs ========= Found 89 input files and 0 errors. ========== Running Performance Test ========== Plot: name="total_timings_6cpu_1gpu", title="Total Timings with 6 CPU Cores and 1 GPU", ylabel="time [s]" Running H2O-64.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.033 0.035 105.639 105.639 qs_mol_dyn_low 1 2.0 0.005 0.005 105.201 105.204 qs_forces 11 3.9 0.002 0.002 105.149 105.149 qs_energies 11 4.9 0.001 0.001 93.586 93.587 scf_env_do_scf 11 5.9 0.001 0.001 78.124 78.124 velocity_verlet 10 3.0 0.002 0.002 65.758 65.777 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 64.383 64.384 rebuild_ks_matrix 119 8.3 0.001 0.001 27.580 27.581 qs_ks_build_kohn_sham_matrix 119 9.3 0.021 0.022 27.580 27.581 dbcsr_multiply_generic 2286 12.5 0.151 0.153 25.974 26.036 qs_ks_update_qs_env 119 7.6 0.001 0.001 25.600 25.600 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.265 22.286 calculate_rho_elec 119 8.7 0.906 0.910 22.265 22.286 qs_scf_new_mos 108 7.5 0.001 0.001 21.545 21.550 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.544 21.549 ot_scf_mini 108 9.5 0.003 0.003 19.541 19.543 fft_wrap_pw1pw2 1201 11.6 0.024 0.024 16.867 16.894 sum_up_and_integrate 119 10.3 0.004 0.004 14.546 14.612 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.508 14.539 integrate_v_rspace 119 11.3 0.358 0.359 14.448 14.515 init_scf_loop 11 6.9 0.001 0.001 13.679 13.679 multiply_cannon 2286 13.5 0.343 0.351 13.042 13.062 multiply_cannon_loop 2286 14.5 0.272 0.276 11.928 11.929 ot_mini 108 10.5 0.001 0.001 11.288 11.289 make_m2s 4572 13.5 0.046 0.046 11.193 11.207 density_rs2pw 119 9.7 0.008 0.008 10.992 11.109 make_images 4572 14.5 1.171 1.177 11.011 11.026 grid_collocate_task_list 119 9.7 10.337 10.417 10.337 10.417 prepare_preconditioner 11 7.9 0.000 0.000 10.359 10.361 make_preconditioner 11 8.9 0.000 0.000 10.359 10.361 make_full_inverse_cholesky 11 9.9 0.002 0.002 9.255 9.528 pw_gpu_r3dc1d_3d_ps 606 13.1 2.367 2.373 8.650 8.659 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.281 8.431 pw_gpu_c1dr3d_3d_ps 595 14.2 2.246 2.264 8.186 8.205 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.945 7.945 grid_integrate_task_list 119 12.3 7.576 7.642 7.576 7.642 init_scf_run 11 5.9 0.000 0.000 6.871 6.871 qs_ot_get_derivative 108 11.5 0.002 0.002 6.870 6.871 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.870 6.870 make_images_data 4572 15.5 0.059 0.059 6.522 6.533 potential_pw2rs 119 12.3 0.036 0.037 6.514 6.515 multiply_cannon_multrec 4572 15.5 2.070 2.089 6.416 6.441 hybrid_alltoall_any 4572 16.5 4.869 4.874 6.289 6.302 copy_dbcsr_to_fm 153 11.3 0.139 0.139 5.391 5.392 transfer_dbcsr_to_fm 11 10.9 0.031 0.037 4.987 4.993 dbcsr_to_fm_plan_create 11 12.9 4.128 4.133 4.663 4.668 ot_diis_step 108 11.5 0.006 0.006 4.395 4.395 mp_alltoall_z22v 1201 15.6 4.318 4.352 4.318 4.352 build_core_ppl_forces 11 5.9 4.175 4.283 4.175 4.283 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.085 4.126 wfi_extrapolate 11 7.9 0.001 0.001 3.982 3.982 dbcsr_mm_accdrv_process 9594 16.2 0.632 0.638 3.963 3.971 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.792 3.795 apply_single 119 13.6 0.001 0.001 3.792 3.795 mp_waitall_1 64495 16.9 3.704 3.730 3.704 3.730 qs_ot_get_p 119 10.4 0.002 0.002 3.636 3.636 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.487 3.514 calculate_dm_sparse 119 9.5 0.001 0.001 3.439 3.443 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.121 3.122 multiply_cannon_sync_h2d 4572 15.5 3.084 3.093 3.084 3.093 transfer_rs2pw 487 10.6 0.009 0.009 2.648 2.793 jit_kernel_multiply 12 15.8 2.707 2.723 2.707 2.723 pw_poisson_solve 119 10.3 0.003 0.003 2.703 2.706 qs_create_task_list 11 7.9 0.000 0.000 2.631 2.701 generate_qs_task_list 11 8.9 1.214 1.234 2.631 2.701 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.694 2.695 yz_to_x 606 14.1 0.467 0.470 2.663 2.679 x_to_yz 595 15.2 0.503 0.504 2.625 2.638 calculate_first_density_matrix 1 7.0 0.000 0.000 2.420 2.420 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.396 2.397 cp_fm_cholesky_invert 11 10.9 2.383 2.383 2.383 2.383 qs_ot_p2m_diag 50 11.0 0.089 0.090 2.360 2.360 transfer_rs2pw_140 130 11.5 1.569 1.587 2.200 2.355 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.241 2.242 pw_gpu_fg 606 14.1 2.197 2.208 2.197 2.208 dbcsr_complete_redistribute 318 12.2 0.760 0.774 1.878 2.150 dbcsr_special_finalize 6858 15.5 0.040 0.041 2.111 2.116 build_core_ppl 11 7.9 2.087 2.113 2.087 2.113 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=105.639, 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=74.364, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.337, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.576, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.869, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.318, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.175, yerr=0.0 Running H2O-64_nonortho.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_nonortho_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.030 0.031 97.351 97.351 qs_mol_dyn_low 1 2.0 0.005 0.005 96.862 96.865 qs_forces 11 3.9 0.002 0.002 96.812 96.813 qs_energies 11 4.9 0.001 0.001 85.427 85.429 scf_env_do_scf 11 5.9 0.001 0.001 69.255 69.256 velocity_verlet 10 3.0 0.001 0.002 62.238 62.255 scf_env_do_scf_inner_loop 96 6.5 0.005 0.008 55.071 55.071 rebuild_ks_matrix 107 8.3 0.001 0.001 25.116 25.117 qs_ks_build_kohn_sham_matrix 107 9.3 0.019 0.019 25.116 25.117 dbcsr_multiply_generic 1966 12.4 0.130 0.130 23.772 23.795 qs_ks_update_qs_env 107 7.6 0.001 0.001 22.990 22.992 qs_scf_new_mos 96 7.5 0.001 0.001 19.151 19.156 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.150 19.155 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.747 17.763 calculate_rho_elec 107 8.7 0.797 0.804 17.746 17.762 ot_scf_mini 96 9.5 0.003 0.003 17.402 17.405 fft_wrap_pw1pw2 1081 11.6 0.021 0.021 15.283 15.316 init_scf_loop 11 6.9 0.001 0.001 14.122 14.122 sum_up_and_integrate 107 10.3 0.004 0.004 13.458 13.480 integrate_v_rspace 107 11.3 0.318 0.318 13.373 13.395 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.151 13.210 multiply_cannon 1966 13.4 0.291 0.295 11.963 12.092 multiply_cannon_loop 1966 14.4 0.230 0.231 10.915 10.923 prepare_preconditioner 11 7.9 0.000 0.000 10.763 10.777 make_preconditioner 11 8.9 0.000 0.000 10.763 10.777 make_m2s 3932 13.4 0.040 0.040 10.287 10.423 make_images 3932 14.4 1.076 1.131 10.130 10.264 ot_mini 96 10.5 0.001 0.001 10.139 10.140 density_rs2pw 107 9.7 0.007 0.007 9.942 10.062 make_full_inverse_cholesky 11 9.9 0.002 0.002 9.513 9.777 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.839 8.839 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.077 8.243 pw_gpu_r3dc1d_3d_ps 546 13.1 2.188 2.268 7.899 7.913 pw_gpu_c1dr3d_3d_ps 535 14.2 2.009 2.027 7.358 7.376 grid_integrate_task_list 107 12.3 7.215 7.237 7.215 7.237 grid_collocate_task_list 107 9.7 6.977 7.065 6.977 7.065 init_scf_run 11 5.9 0.000 0.000 6.677 6.677 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.676 6.676 qs_ot_get_derivative 96 11.5 0.002 0.002 6.167 6.168 make_images_data 3932 15.4 0.050 0.050 6.046 6.057 multiply_cannon_multrec 3932 15.4 1.817 1.855 5.970 6.037 hybrid_alltoall_any 3932 16.4 4.431 4.549 5.847 5.861 potential_pw2rs 107 12.3 0.032 0.033 5.839 5.839 copy_dbcsr_to_fm 147 11.2 0.145 0.154 5.563 5.572 transfer_dbcsr_to_fm 11 10.9 0.043 0.060 5.182 5.208 dbcsr_to_fm_plan_create 11 12.9 4.394 4.600 4.819 4.836 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.383 4.585 build_core_ppl_forces 11 5.9 4.049 4.162 4.049 4.162 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.020 4.086 mp_alltoall_z22v 1081 15.6 3.918 4.045 3.918 4.045 ot_diis_step 96 11.5 0.005 0.005 3.952 3.952 dbcsr_mm_accdrv_process 8450 16.1 0.577 0.586 3.812 3.914 wfi_extrapolate 11 7.9 0.001 0.001 3.818 3.818 mp_waitall_1 55487 16.8 3.463 3.692 3.463 3.692 qs_create_task_list 11 7.9 0.000 0.000 3.494 3.628 generate_qs_task_list 11 8.9 1.448 1.458 3.493 3.627 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.552 3.552 apply_single 107 13.6 0.001 0.001 3.551 3.552 calculate_dm_sparse 107 9.5 0.001 0.001 3.171 3.171 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.136 3.136 qs_ot_get_p 107 10.4 0.001 0.001 3.101 3.102 multiply_cannon_sync_h2d 3932 15.4 2.770 2.786 2.770 2.786 jit_kernel_multiply 12 15.8 2.689 2.778 2.689 2.778 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.757 2.758 transfer_rs2pw 439 10.6 0.007 0.007 2.419 2.590 yz_to_x 546 14.1 0.414 0.419 2.442 2.538 calculate_first_density_matrix 1 7.0 0.000 0.000 2.426 2.426 pw_poisson_solve 107 10.3 0.003 0.003 2.417 2.419 x_to_yz 535 15.2 0.448 0.450 2.339 2.363 cp_fm_cholesky_invert 11 10.9 2.345 2.345 2.345 2.345 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.313 2.314 dbcsr_complete_redistribute 306 12.1 0.786 0.810 2.014 2.274 transfer_rs2pw_140 118 11.5 1.416 1.439 2.021 2.201 build_core_ppl 11 7.9 2.041 2.088 2.041 2.088 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.081 2.084 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.811 2.077 build_overlap_matrix_low 22 6.9 1.924 1.948 2.016 2.040 qs_ot_p2m_diag 44 11.0 0.076 0.077 2.023 2.023 pw_gpu_fg 546 14.1 1.977 2.000 1.977 2.000 build_kinetic_matrix_low 22 6.9 1.874 1.891 1.971 1.989 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=97.351, 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=70.285, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.215, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.977, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.431, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="dbcsr_to_fm_plan_create", label="dbcsr_to_fm_plan_create", y=4.394, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.049, 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 0.044 0.047 247.840 247.840 qs_mol_dyn_low 1 2.0 0.005 0.005 247.102 247.105 qs_forces 11 3.9 0.002 0.002 247.047 247.048 qs_energies 11 4.9 0.001 0.001 214.244 214.245 velocity_verlet 10 3.0 0.002 0.002 195.190 195.210 scf_env_do_scf 11 5.9 0.001 0.002 192.634 192.634 scf_env_do_scf_inner_loop 106 6.8 0.007 0.010 166.258 166.258 rebuild_ks_matrix 117 8.5 0.001 0.001 126.008 126.015 qs_ks_build_kohn_sham_matrix 117 9.5 0.021 0.021 126.007 126.014 qs_ks_update_qs_env 120 7.8 0.001 0.002 112.112 112.116 fft_wrap_pw1pw2 2000 12.9 0.048 0.049 70.151 70.153 qs_vxc_create 117 10.5 0.002 0.002 67.164 67.182 xc_vxc_pw_create 117 11.5 1.511 1.514 67.162 67.180 fft_wrap_pw1pw2_200 1298 14.3 0.008 0.008 66.481 66.529 qs_rho_update_rho_low 117 7.9 0.001 0.001 61.598 61.605 calculate_rho_elec 117 8.9 1.283 1.284 61.597 61.604 sum_up_and_integrate 117 10.5 0.005 0.005 44.326 44.504 integrate_v_rspace 117 11.5 0.219 0.220 44.133 44.311 grid_collocate_task_list 117 9.9 41.675 41.832 41.675 41.832 xc_rho_set_and_dset_create 117 12.5 0.936 0.940 39.394 39.402 xc_pw_derive 702 13.5 0.009 0.009 38.999 39.011 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.712 10.741 37.637 37.654 grid_integrate_task_list 117 12.5 32.909 33.086 32.909 33.086 pw_gpu_r3dc1d_3d_ps 947 14.5 9.622 9.638 32.454 32.475 init_scf_loop 14 6.8 0.001 0.001 26.327 26.327 xc_pw_divergence 117 12.5 0.005 0.005 25.848 25.854 mp_alltoall_z22v 2000 16.9 18.997 19.019 18.997 19.019 density_rs2pw 117 9.9 0.009 0.009 18.606 18.766 dbcsr_multiply_generic 2035 12.5 0.145 0.146 18.374 18.569 xc_functional_eval 117 13.5 0.002 0.002 18.123 18.129 pbe_lda_eval 117 14.5 18.121 18.127 18.121 18.127 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 17.854 18.079 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.696 14.697 qs_scf_new_mos 106 7.8 0.001 0.001 13.612 13.619 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.611 13.618 x_to_yz 1053 16.2 2.511 2.516 12.564 12.583 ot_scf_mini 106 9.8 0.003 0.003 12.179 12.183 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 12.086 12.086 potential_pw2rs 117 12.5 0.058 0.058 11.005 11.007 yz_to_x 947 15.5 1.818 1.823 10.762 10.775 prepare_preconditioner 14 7.8 0.000 0.000 10.695 10.699 make_preconditioner 14 8.8 0.000 0.000 10.695 10.699 build_core_ppl_forces 11 5.9 9.077 9.255 9.077 9.255 multiply_cannon 2035 13.5 0.313 0.316 9.200 9.241 init_scf_run 11 5.9 0.000 0.000 9.033 9.033 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.032 9.032 pw_gpu_sf 1053 16.2 8.406 8.420 8.406 8.420 multiply_cannon_loop 2035 14.5 0.246 0.249 8.174 8.209 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.805 7.869 make_m2s 4070 13.5 0.044 0.044 7.600 7.602 pw_gpu_fg 947 15.5 7.399 7.450 7.399 7.450 make_images 4070 14.5 1.016 1.018 7.417 7.420 ot_mini 106 10.8 0.001 0.001 7.382 7.388 wfi_extrapolate 11 7.9 0.002 0.002 7.017 7.017 pw_gpu_ffc 1053 16.2 5.937 5.943 5.937 5.943 make_full_inverse_cholesky 14 9.8 0.000 0.000 5.742 5.896 build_overlap_matrix_low 22 6.9 5.674 5.697 5.754 5.777 build_kinetic_matrix_low 22 6.9 5.488 5.495 5.581 5.587 pw_poisson_solve 117 10.5 0.003 0.003 4.782 4.787 transfer_rs2pw 479 10.8 0.010 0.010 4.418 4.643 pw_gpu_cff 947 15.5 4.608 4.634 4.608 4.634 qs_ot_get_derivative 106 11.8 0.002 0.002 4.555 4.560 multiply_cannon_multrec 4070 15.5 1.770 1.791 4.321 4.350 make_full_single_inverse 14 9.8 0.002 0.002 4.342 4.343 pw_derive 1053 13.8 4.052 4.059 4.052 4.059 make_images_data 4070 15.5 0.055 0.055 3.974 3.985 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.904 3.956 transfer_rs2pw_200 128 11.7 2.623 2.668 3.685 3.918 hybrid_alltoall_any 4070 16.5 2.766 2.773 3.746 3.756 copy_dbcsr_to_fm 143 10.8 0.086 0.086 3.621 3.626 build_core_ppl 11 7.9 3.515 3.583 3.515 3.583 mp_waitall_1 57459 16.9 3.433 3.480 3.433 3.480 transfer_dbcsr_to_fm 14 10.8 0.003 0.005 3.249 3.251 transfer_pw2rs 479 13.4 0.006 0.006 3.113 3.117 dbcsr_to_fm_plan_create 14 12.8 2.757 2.788 3.064 3.064 ot_diis_step 106 11.8 0.005 0.005 2.806 2.806 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.680 2.724 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.715 2.716 pw_copy 1755 13.0 2.704 2.707 2.704 2.707 dbcsr_sym_matrix_vector_mult 1269 12.5 0.037 0.037 2.679 2.680 qs_create_task_list 11 7.9 0.000 0.000 2.550 2.565 generate_qs_task_list 11 8.9 1.447 1.450 2.550 2.565 transfer_pw2rs_200 128 14.1 1.603 1.607 2.500 2.506 gev_build_subspace 23 11.5 0.011 0.011 2.503 2.503 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.392 2.402 apply_single 120 13.8 0.001 0.001 2.392 2.401 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.307 2.320 2.313 2.325 dbcsr_mm_accdrv_process 9388 16.2 0.526 0.731 2.286 2.294 calculate_dm_sparse 117 9.7 0.001 0.001 2.153 2.155 pw_poisson_set 118 11.5 0.004 0.004 2.140 2.145 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.029 2.034 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.926 1.929 multiply_cannon_sync_h2d 4070 15.5 1.772 1.893 1.772 1.893 pw_integral_ab_c1d_c1d_gs 117 11.5 1.853 1.855 1.880 1.882 qs_ot_get_p 120 10.5 0.001 0.001 1.729 1.739 pw_axpy 1170 12.0 1.587 1.596 1.587 1.596 dbcsr_complete_redistribute 309 11.8 0.563 0.577 1.400 1.551 dbcsr_special_finalize 6105 15.5 0.034 0.035 1.515 1.515 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.492 1.494 mp_sendrecv_dv 479 12.8 1.291 1.472 1.291 1.472 jit_kernel_multiply 13 15.2 1.235 1.451 1.235 1.451 cp_fm_cholesky_invert 14 10.8 1.407 1.407 1.407 1.407 dbcsr_merge_single_wm 4070 16.5 0.134 0.137 1.401 1.402 calculate_rho_core 11 7.9 0.170 0.171 1.300 1.364 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.191 1.345 multiply_cannon_metrocomm1 4070 15.5 0.012 0.013 1.256 1.314 dbcsr_dot 1125 12.2 1.202 1.207 1.280 1.293 calculate_first_density_matrix 1 7.0 0.000 0.000 1.206 1.206 dbcsr_sort_data 4070 17.5 0.970 0.973 0.970 0.973 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.963 0.963 dbcsr_copy 7812 13.3 0.204 0.205 0.830 0.835 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.824 0.825 build_core_ppnl_forces 11 5.9 0.811 0.825 0.811 0.825 qs_ot_p2m_diag 19 11.0 0.037 0.037 0.814 0.814 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.798 0.800 calculate_ptrace_kp 234 9.5 0.001 0.001 0.797 0.799 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.610 0.769 grid_create_task_list 11 9.9 0.763 0.767 0.763 0.767 mp_sum_d 3821 11.6 0.526 0.742 0.526 0.742 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.689 0.690 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.677 0.678 cp_fm_cholesky_decompose 28 10.5 0.666 0.669 0.666 0.669 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.661 0.661 cp_fm_diag_elpa_base 19 14.0 0.651 0.653 0.660 0.660 make_images_pack 4070 15.5 0.638 0.639 0.652 0.652 qs_init_subsys 1 2.0 0.001 0.001 0.647 0.647 qs_env_setup 1 3.0 0.000 0.000 0.639 0.639 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.638 0.639 pw_env_rebuild 1 5.0 0.000 0.000 0.638 0.639 dbcsr_finalize 4471 13.9 0.060 0.060 0.631 0.636 pw_grid_setup 4 6.0 0.000 0.000 0.611 0.612 cp_fm_uplo_to_full 47 13.4 0.452 0.611 0.452 0.611 pw_grid_setup_internal 4 7.0 0.007 0.007 0.601 0.602 dbcsr_copy_into_existing 22 7.9 0.569 0.573 0.570 0.573 transfer_rs2pw_70 117 11.9 0.389 0.390 0.566 0.573 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.546 0.546 make_basis_sm 14 9.3 0.001 0.001 0.545 0.545 dbcsr_merge_all 4084 15.1 0.180 0.181 0.536 0.541 pw_zero 585 13.0 0.532 0.534 0.532 0.534 mp_sum_l 6134 13.5 0.381 0.531 0.381 0.531 acc_transpose_blocks 4070 15.5 0.022 0.023 0.527 0.531 dbcsr_mm_accdrv_process_sort 9388 17.2 0.525 0.528 0.525 0.528 calculate_ecore_overlap 22 5.9 0.001 0.001 0.286 0.524 mp_alltoall_d11v 1442 13.8 0.480 0.486 0.480 0.486 pw_grid_sort 4 8.0 0.354 0.356 0.480 0.485 transfer_pw2rs_70 117 14.5 0.307 0.308 0.475 0.476 dbcsr_sort_indices 10772 16.5 0.449 0.449 0.449 0.449 parallel_gemm_fm_cosma 96 8.9 0.417 0.419 0.417 0.419 ot_scf_init 14 7.8 0.002 0.002 0.399 0.404 compute_matrix_w 11 5.9 0.000 0.000 0.402 0.402 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.402 0.402 reorthogonalize_vectors 10 9.0 0.000 0.000 0.387 0.387 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.230 0.232 0.351 0.353 mp_alltoall_i22 476 13.8 0.211 0.349 0.211 0.349 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.335 0.335 dbcsr_add_d 1795 13.1 0.003 0.003 0.324 0.326 distribute_tasks 11 9.9 0.324 0.324 0.324 0.324 dbcsr_add_anytype 1795 14.1 0.172 0.173 0.321 0.323 integrate_v_core_rspace 11 7.9 0.069 0.070 0.303 0.309 setup_rec_index_2d 4070 14.5 0.292 0.298 0.292 0.298 pw_scale 468 12.0 0.293 0.295 0.293 0.295 multiply_cannon_multrec_finali 2035 16.5 0.005 0.006 0.266 0.268 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.265 0.266 dbcsr_mm_multrec_finalize 2035 17.5 0.022 0.022 0.260 0.262 dbcsr_make_untransposed_blocks 2481 13.4 0.246 0.246 0.257 0.258 pw_multiply_with 117 11.5 0.256 0.256 0.256 0.256 acc_transpose_blocks_kernels 4070 16.5 0.052 0.052 0.246 0.251 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=247.84, 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=125.42600000000002, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=41.675, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=32.909, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.997, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=18.121, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.712, 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 0.190 0.193 1027.025 1027.025 qs_mol_dyn_low 1 2.0 0.004 0.005 1024.655 1024.658 qs_forces 11 3.9 0.002 0.002 1024.602 1024.603 qs_energies 11 4.9 0.001 0.001 921.460 921.460 scf_env_do_scf 11 5.9 0.001 0.002 882.329 882.329 velocity_verlet 10 3.0 0.002 0.002 817.406 817.425 scf_env_do_scf_inner_loop 106 6.8 0.007 0.011 790.355 790.355 rebuild_ks_matrix 117 8.5 0.001 0.001 738.969 738.978 qs_ks_build_kohn_sham_matrix 117 9.5 0.023 0.023 738.968 738.977 qs_ks_update_qs_env 119 7.8 0.001 0.001 650.997 651.003 qs_vxc_create 117 10.5 0.003 0.003 496.475 496.510 xc_vxc_pw_create 117 11.5 4.782 4.786 496.473 496.507 fft_wrap_pw1pw2 3053 12.6 0.072 0.073 438.369 438.836 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 420.607 421.118 xc_rho_set_and_dset_create 117 12.5 6.117 6.125 366.558 366.856 xc_functional_eval 234 13.5 0.004 0.004 262.392 262.657 libxc_spin_unpolarized_eval 234 14.5 262.383 262.647 262.389 262.653 qs_rho_update_rho_low 117 7.9 0.001 0.002 228.514 228.515 calculate_rho_elec 234 8.9 7.044 7.051 228.513 228.514 pw_gpu_c1dr3d_3d_ps 1521 15.1 123.529 123.565 219.675 219.729 pw_gpu_r3dc1d_3d_ps 1532 14.1 125.251 125.265 218.603 219.126 sum_up_and_integrate 117 10.5 0.007 0.007 188.348 188.779 xc_pw_derive 702 13.5 0.010 0.010 188.306 188.613 integrate_v_rspace 234 11.5 0.438 0.441 187.492 187.923 density_rs2pw 234 9.9 0.019 0.020 166.897 167.257 xc_pw_divergence 117 12.5 0.006 0.006 123.844 124.198 potential_pw2rs 234 12.5 0.282 0.284 98.348 98.535 init_scf_loop 13 6.8 0.001 0.001 91.925 91.925 grid_integrate_task_list 234 12.5 88.705 89.321 88.705 89.321 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 88.761 88.763 mp_alltoall_z22v 3053 16.6 73.499 73.884 73.499 73.884 grid_collocate_task_list 234 9.9 54.432 54.792 54.432 54.792 yz_to_x 1532 15.1 7.637 7.655 45.389 45.877 x_to_yz 1521 16.1 9.136 9.142 44.884 44.963 transfer_rs2pw 947 10.9 0.020 0.020 35.975 36.383 transfer_rs2pw_400 245 11.8 25.675 25.791 31.445 31.834 pw_gpu_sf 1521 16.1 31.222 31.279 31.222 31.279 pw_gpu_fg 1532 15.1 30.454 30.502 30.454 30.502 transfer_pw2rs 947 13.5 0.016 0.016 29.656 29.661 transfer_pw2rs_400 245 14.3 21.083 21.134 26.380 26.381 init_scf_run 11 5.9 0.000 0.000 24.830 24.830 scf_env_initial_rho_setup 11 6.9 0.001 0.001 24.829 24.829 wfi_extrapolate 11 7.9 0.001 0.002 21.130 21.130 pw_gpu_ffc 1521 16.1 20.015 20.018 20.015 20.018 dbcsr_multiply_generic 2100 12.6 0.147 0.150 18.864 19.319 pw_poisson_solve 117 10.5 0.003 0.003 17.564 17.596 pw_gpu_cff 1532 15.1 17.356 17.358 17.356 17.358 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 14.203 14.354 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 13.938 13.939 qs_scf_new_mos 106 7.8 0.001 0.001 13.837 13.843 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.836 13.842 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.818 13.818 ot_scf_mini 106 9.8 0.003 0.003 12.389 12.394 pw_derive 1053 13.8 12.180 12.230 12.180 12.230 prepare_preconditioner 13 7.8 0.000 0.000 10.239 10.245 make_preconditioner 13 8.8 0.000 0.000 10.239 10.245 multiply_cannon 2100 13.6 0.308 0.314 9.315 9.353 pw_copy 2223 13.1 9.143 9.173 9.143 9.173 mp_waitall_1 59747 17.0 8.781 8.821 8.781 8.821 pw_integral_ab_c1d_c1d_gs 117 11.5 8.177 8.344 8.527 8.545 multiply_cannon_loop 2100 14.6 0.250 0.251 8.274 8.309 make_m2s 4200 13.6 0.044 0.044 7.523 7.529 mp_sendrecv_dv 947 12.9 7.002 7.515 7.002 7.515 ot_mini 106 10.8 0.001 0.001 7.467 7.473 make_images 4200 14.6 1.016 1.020 7.341 7.349 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.122 7.138 pw_poisson_set 118 11.5 0.006 0.006 6.715 6.747 build_core_ppl_forces 11 5.9 6.547 6.696 6.547 6.696 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.328 6.370 pw_axpy 1638 11.7 5.908 5.917 5.908 5.917 make_full_inverse_cholesky 13 9.8 0.000 0.000 5.425 5.567 calculate_rho_core 11 7.9 0.457 0.459 5.051 5.100 build_overlap_matrix_low 22 6.9 4.824 4.849 4.896 4.921 build_kinetic_matrix_low 22 6.9 4.765 4.784 4.850 4.869 qs_ot_get_derivative 106 11.8 0.002 0.002 4.634 4.638 multiply_cannon_multrec 4200 15.6 1.814 1.824 4.402 4.413 make_full_single_inverse 13 9.8 0.002 0.002 4.225 4.225 make_images_data 4200 15.6 0.057 0.057 3.914 3.916 transfer_rs2pw_140 234 11.9 2.821 2.832 3.812 3.844 hybrid_alltoall_any 4200 16.6 2.718 2.733 3.684 3.687 copy_dbcsr_to_fm 138 10.8 0.080 0.081 3.472 3.475 transfer_dbcsr_to_fm 13 10.8 0.005 0.005 3.113 3.114 dbcsr_to_fm_plan_create 13 12.8 2.636 2.716 2.923 2.932 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.860 2.917 ot_diis_step 106 11.8 0.005 0.005 2.811 2.811 build_core_ppl 11 7.9 2.662 2.695 2.662 2.695 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.690 2.691 dbcsr_sym_matrix_vector_mult 1206 12.5 0.035 0.036 2.651 2.652 transfer_pw2rs_140 234 14.5 1.686 1.689 2.644 2.649 gev_build_subspace 22 11.5 0.010 0.010 2.493 2.493 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.357 2.367 apply_single 119 13.8 0.001 0.001 2.356 2.367 dbcsr_mm_accdrv_process 9484 16.3 0.701 0.785 2.327 2.327 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.253 2.258 2.259 2.263 calculate_dm_sparse 117 9.7 0.001 0.001 2.179 2.179 pw_zero 702 12.6 2.151 2.151 2.151 2.151 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.140 2.146 qs_init_subsys 1 2.0 0.001 0.001 2.082 2.082 qs_env_setup 1 3.0 0.000 0.000 2.073 2.074 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.073 2.074 pw_env_rebuild 1 5.0 0.000 0.000 2.073 2.074 pw_grid_setup 4 6.0 0.000 0.000 2.006 2.007 pw_grid_setup_internal 4 7.0 0.021 0.021 1.972 1.974 qs_create_task_list 11 7.9 0.000 0.000 1.839 1.894 generate_qs_task_list 11 8.9 0.945 0.950 1.838 1.894 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.876 1.876 qs_ot_get_p 119 10.6 0.001 0.001 1.842 1.847 multiply_cannon_sync_h2d 4200 15.6 1.767 1.817 1.767 1.817 pw_grid_sort 4 8.0 1.198 1.203 1.624 1.631 dbcsr_special_finalize 6300 15.6 0.035 0.035 1.497 1.500 dbcsr_complete_redistribute 299 11.7 0.551 0.552 1.351 1.485 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.456 1.460 mp_sum_d 3883 11.6 1.183 1.416 1.183 1.416 dbcsr_merge_single_wm 4200 16.6 0.134 0.135 1.381 1.382 integrate_v_core_rspace 11 7.9 0.154 0.154 1.348 1.350 dbcsr_dot 1134 12.2 1.200 1.204 1.281 1.297 cp_fm_cholesky_invert 13 10.8 1.295 1.295 1.295 1.295 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.145 1.284 multiply_cannon_metrocomm1 4200 15.6 0.012 0.013 1.263 1.276 mp_sum_l 6329 13.5 0.836 1.245 0.836 1.245 calculate_first_density_matrix 1 7.0 0.000 0.000 1.220 1.220 jit_kernel_multiply 12 15.0 1.092 1.179 1.092 1.179 pw_scale 585 11.9 1.092 1.094 1.092 1.094 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1027.025, 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=353.65800000000013, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=262.383, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=125.251, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=123.529, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.705, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=73.499, yerr=0.0 Running ZnO.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/ZnO_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.027 0.029 91.837 91.837 qs_energies 1 2.0 0.001 0.001 90.335 90.335 scf_env_do_scf 1 3.0 0.000 0.000 89.253 89.253 scf_env_do_scf_inner_loop 10 4.0 0.005 0.005 89.253 89.253 qs_scf_new_mos_kp 10 5.0 0.000 0.000 86.673 86.748 do_general_diag_kp 10 6.0 35.060 35.151 86.673 86.748 cp_cfm_geeig_local 14969 7.0 31.951 32.162 31.951 32.162 kpoint_density_transform 10 7.0 0.014 0.014 17.603 17.621 kpoint_density_transform_group 10 8.0 0.160 0.167 17.561 17.561 kp_density_fft 10 9.0 2.008 2.026 13.880 13.881 k_grid_to_cell_fft 910 10.0 2.747 2.827 9.765 9.935 fft3d_s 28881 11.0 6.994 7.083 7.019 7.109 mp_alltoall_z11v 910 10.0 2.107 2.295 2.107 2.295 qs_ks_update_qs_env 10 5.0 0.000 0.000 1.901 1.977 copy_fm_to_dbcsr 8860 9.0 0.052 0.053 1.828 1.845 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="ZnO", label="ZnO", y=91.837, yerr=0.0 Plot: name="ZnO_timings_6cpu_1gpu", title="Timings of ZnO with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="rest", label="rest", y=12.977999999999994, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="do_general_diag_kp", label="do_general_diag_kp", y=35.06, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="cp_cfm_geeig_local", label="cp_cfm_geeig_local", y=31.951, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="fft3d_s", label="fft3d_s", y=6.994, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="k_grid_to_cell_fft", label="k_grid_to_cell_fft", y=2.747, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="mp_alltoall_z11v", label="mp_alltoall_z11v", y=2.107, 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 0.020 0.023 107.227 107.227 qs_energies 1 2.0 0.000 0.000 106.867 106.868 mp2_main 1 3.0 0.000 0.000 99.358 99.359 mp2_gpw_main 1 4.0 0.000 0.000 97.475 97.476 rpa_ri_compute_en 1 5.0 0.000 0.000 89.756 89.757 rpa_num_int 1 6.0 0.001 0.001 89.747 89.748 compute_mat_P_omega 1 7.0 0.002 0.002 71.553 71.554 dbt_total 2336 9.6 0.022 0.022 71.485 71.485 compute_mat_P_omega_contract 10 8.0 5.544 5.558 71.186 71.198 dbt_contract 787 11.0 0.049 0.049 47.081 47.082 dbt_tas_total 1149 12.2 0.144 0.146 36.589 36.589 dbt_tas_multiply 807 12.1 0.003 0.004 35.870 35.871 dbt_tas_dbm 807 14.1 0.006 0.006 28.121 28.121 dbm_multiply 807 16.1 26.700 26.911 26.700 26.911 compute_mat_P_omega_calc_M_occ 250 9.0 5.573 5.603 24.954 24.954 dbt_copy 1107 10.7 0.066 0.067 24.763 24.907 dbt_tas_mm_1N 524 15.1 0.003 0.003 18.153 18.411 dbt_reshape 594 11.8 6.785 6.956 16.575 16.661 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.659 15.659 compute_QP_energies 1 7.0 0.000 0.000 12.357 12.357 compute_self_energy_cubic_gw 1 8.0 0.132 0.134 12.357 12.357 dbt_tas_reserve_blocks_index 3266 14.3 0.693 0.700 10.607 10.883 dbm_reserve_blocks 3634 15.3 10.206 10.488 10.206 10.488 dbt_crop 1042 12.0 6.837 6.905 9.154 9.272 dbt_reserve_blocks_index 2347 13.0 0.333 0.338 8.799 9.076 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.973 8.973 dbt_reserve_blocks_index_array 2289 12.1 0.011 0.011 8.584 8.881 mp_waitall_2 2656 15.9 7.920 7.965 7.920 7.965 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 7.708 7.708 dbt_tas_mm_2 251 15.0 0.003 0.003 7.642 7.643 dbt_communicate_buffer 594 12.8 0.013 0.014 7.203 7.250 scf_env_do_scf 1 3.0 0.000 0.000 6.902 6.902 scf_env_do_scf_inner_loop 17 4.0 0.001 0.002 6.902 6.902 contract_cubic_gw 21 9.0 0.000 0.000 5.811 5.811 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.731 5.758 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.572 5.584 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.877 4.916 multiply_cannon 30 9.1 0.008 0.009 4.676 4.712 multiply_cannon_loop 30 10.1 0.005 0.005 4.619 4.657 dbt_tas_copy 511 11.5 2.582 2.631 4.546 4.591 multiply_cannon_multrec 60 11.1 0.261 0.271 4.014 4.059 qs_scf_new_mos 17 5.0 0.001 0.001 3.718 3.754 dbcsr_mm_accdrv_process 328 12.3 0.023 0.024 3.456 3.501 jit_kernel_multiply 17 11.6 3.426 3.470 3.426 3.470 mp_sync 8688 11.6 2.670 3.061 2.670 3.061 get_2c_integrals 1 6.0 0.000 0.000 2.993 2.993 trace_sigma_gw 21 9.0 0.367 0.369 2.730 2.730 fft_wrap_pw1pw2 301 10.2 0.006 0.006 2.652 2.655 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.638 2.638 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.607 2.607 rebuild_ks_matrix 17 6.0 0.000 0.000 2.598 2.599 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.238 0.240 2.374 2.514 build_3c_integrals 5 6.0 1.627 1.698 2.332 2.472 convert_to_new_pgrid 2421 14.1 0.036 0.036 2.415 2.426 dbm_copy 1614 15.1 2.379 2.390 2.379 2.390 dbt_split_copyback 70 10.6 0.917 0.937 2.265 2.271 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=107.227, 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=48.779, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=26.7, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.206, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=7.92, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.837, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=6.785, yerr=0.0 Running RI-HFX_H2O-32.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-HFX_H2O-32_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.026 0.027 202.369 202.369 qs_forces 1 2.0 0.000 0.000 201.866 201.866 rebuild_ks_matrix 7 6.6 0.000 0.000 197.665 197.665 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 197.665 197.665 hfx_ks_matrix 7 8.6 0.000 0.000 193.657 193.658 dbt_total 849 11.0 0.009 0.009 143.807 143.808 hfx_ri_update_ks 7 9.6 0.000 0.000 107.193 107.193 hfx_ri_update_ks_Pmat 7 10.6 22.296 22.426 107.188 107.188 qs_energies 1 3.0 0.000 0.000 102.466 102.466 scf_env_do_scf 1 4.0 0.000 0.000 100.431 100.431 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 99.359 99.359 qs_ks_update_qs_env 8 6.0 0.000 0.000 98.313 98.313 hfx_ri_update_forces 1 7.0 1.077 1.088 86.462 86.463 dbt_contract 207 12.4 0.049 0.049 81.988 81.989 dbt_tas_total 369 13.4 0.078 0.079 68.042 68.042 dbt_tas_multiply 216 13.5 0.001 0.001 65.082 65.082 dbt_copy 423 11.8 0.045 0.046 56.527 56.855 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 53.730 53.730 dbt_tas_dbm 216 15.5 0.002 0.002 50.651 50.651 hfx_ri_forces_Pmat_3c 1 8.0 3.602 3.626 50.460 50.512 dbm_multiply 216 17.5 47.559 47.621 47.559 47.621 init_scf_loop 2 5.0 0.000 0.000 46.700 46.700 dbt_reshape 175 13.2 19.022 19.069 43.457 43.804 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 29.786 29.786 precalc_derivatives 1 8.0 1.910 1.950 29.484 29.484 mp_waitall_2 1022 16.5 22.918 22.941 22.918 22.941 dbt_tas_mm_2 91 16.5 0.001 0.001 20.647 20.647 dbt_communicate_buffer 175 14.2 0.005 0.005 18.669 18.702 dbt_tas_reserve_blocks_index 1323 15.4 1.722 1.733 17.991 18.490 dbm_reserve_blocks 1491 16.3 16.930 17.436 16.930 17.436 dbt_crop 372 13.7 13.007 13.124 16.885 17.089 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 17.074 17.074 build_3c_derivatives 3 9.0 2.549 2.658 16.235 16.237 dbt_tas_mm_3T 77 17.1 0.000 0.000 15.488 15.568 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 15.066 15.066 dbt_reserve_blocks_index 889 14.5 0.641 0.653 14.766 14.773 dbt_reserve_blocks_index_array 859 13.5 0.007 0.007 14.474 14.474 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 14.178 14.178 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.844 12.151 dbt_tas_copy 248 12.5 4.147 4.294 7.764 8.404 mp_sync 2901 12.8 7.084 7.086 7.084 7.086 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.572 5.572 dbt_tas_replicate 168 15.1 2.500 2.501 5.536 5.545 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.828 4.830 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.742 1.742 4.522 4.522 dbt_tas_communicate_buffer 336 16.2 0.005 0.006 4.269 4.280 dbt_tas_reserve_blocks_templat 266 13.6 0.107 0.109 3.679 4.175 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=202.369, 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=73.644, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=47.559, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=22.918, 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=22.296, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=19.022, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=16.93, yerr=0.0 Running RI-MP2_ammonia.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-MP2_ammonia_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.014 106.282 106.282 qs_energies 1 2.0 0.000 0.000 106.073 106.073 mp2_main 1 3.0 0.000 0.000 97.238 97.239 mp2_gpw_main 1 4.0 0.001 0.001 96.678 96.679 mp2_ri_gpw_compute_in 1 5.0 0.578 0.585 52.380 52.405 mp2_ri_gpw_compute_en 1 5.0 0.103 0.105 44.230 44.253 mp2_ri_gpw_compute_in_loop 1 6.0 0.014 0.014 43.787 43.817 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.943 12.955 41.551 41.552 dbcsr_multiply_generic 2666 8.0 0.163 0.166 23.147 23.349 ao_to_mo_and_store_B_mult_1 1328 7.0 0.015 0.015 22.196 22.396 mp2_eri_3c_integrate_gpw 1328 7.0 0.019 0.019 16.392 16.659 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.739 0.739 16.419 16.423 local_gemm 1040 8.0 15.680 15.685 15.680 15.685 make_m2s 5332 9.0 0.059 0.061 13.005 13.045 make_images 5332 10.0 2.299 2.306 12.810 12.853 multiply_cannon 2666 9.0 0.418 0.422 9.452 9.687 make_images_data 5332 11.0 0.073 0.075 8.775 8.834 hybrid_alltoall_any 5332 12.0 8.568 8.630 8.595 8.656 multiply_cannon_loop 2666 10.0 0.211 0.215 8.215 8.377 fft_wrap_pw1pw2 26668 10.4 0.145 0.148 7.936 8.165 get_2c_integrals 1 6.0 0.004 0.004 8.005 8.013 integrate_v_rspace 1338 8.0 1.070 1.076 7.896 7.905 scf_env_do_scf 1 3.0 0.000 0.000 7.876 7.877 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 7.876 7.877 collocate_function 1328 8.0 5.280 5.280 7.330 7.594 compute_2c_integrals 1 7.0 0.007 0.008 7.422 7.424 compute_2c_integrals_loop_lm 1 8.0 0.023 0.023 7.214 7.245 mp2_eri_2c_integrate_gpw 1 9.0 2.178 2.182 7.191 7.223 qs_scf_new_mos 10 5.0 0.000 0.000 6.171 6.178 mp2_ri_gpw_compute_en_comm 221 7.0 1.045 1.047 5.870 5.899 grid_integrate_task_list 1338 9.0 5.459 5.473 5.459 5.473 mp2_ri_gpw_compute_en_ener 1040 7.0 5.142 5.159 5.142 5.159 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.453 3.473 4.947 4.979 fft_wrap_pw1pw2_20 10647 11.4 0.022 0.023 4.500 4.702 multiply_cannon_multrec 2676 11.0 2.081 2.405 4.297 4.645 pw_gpu_r3dc1d_3d 13282 12.2 3.916 4.172 3.916 4.172 mp_sendrecv_dm3 442 8.0 3.777 3.799 3.777 3.799 copy_dbcsr_to_fm 1351 8.0 0.089 0.090 3.493 3.513 eigensolver 11 5.8 0.002 0.002 3.451 3.456 potential_pw2rs 2666 10.0 0.103 0.105 2.815 2.866 pw_gpu_c1dr3d_3d 13280 12.7 2.747 2.764 2.747 2.764 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.741 2.741 cp_fm_diag_elpa_base 11 7.8 2.651 2.671 2.739 2.739 fft_wrap_pw1pw2_10 15957 11.5 0.022 0.022 2.476 2.507 collocate_single_gaussian 1328 10.0 0.101 0.102 2.400 2.421 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.272 2.319 replicate_iaK_2intgroup 1 6.0 2.129 2.130 2.269 2.269 fill_local_i_aL 884 7.5 2.224 2.232 2.224 2.232 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=106.282, 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=58.352, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=15.68, 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=12.943, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.568, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.459, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="collocate_function", label="collocate_function", y=5.28, 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 0.085 0.087 195.194 195.194 qs_energies 1 2.0 0.000 0.000 194.068 194.068 scf_env_do_scf 1 3.0 0.000 0.000 179.902 179.902 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 179.902 179.902 qs_ks_update_qs_env 15 5.0 0.000 0.000 84.221 84.250 rebuild_ks_matrix 15 6.0 0.000 0.000 84.011 84.040 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 84.011 84.040 qs_scf_new_mos 15 5.0 0.145 0.169 63.920 63.990 fft_wrap_pw1pw2 1056 10.6 0.028 0.029 53.179 53.240 eigensolver 15 6.0 0.002 0.002 45.933 46.027 sum_up_and_integrate 15 8.0 0.001 0.001 41.265 41.318 integrate_v_rspace 15 9.0 0.047 0.048 41.240 41.294 qs_vxc_create 15 8.0 0.103 0.124 41.169 41.191 grid_integrate_task_list 15 10.0 33.778 33.807 33.778 33.807 calculate_dispersion_nonloc 15 9.0 1.260 1.292 32.433 32.436 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.215 29.215 calculate_rho_elec 16 6.0 0.186 0.186 29.215 29.215 cp_fm_diag_elpa 15 7.0 0.000 0.000 28.041 28.046 cp_fm_diag_elpa_base 15 8.0 26.231 26.803 28.035 28.035 fft_wrap_pw1pw2_150 735 11.8 0.004 0.004 27.162 27.192 pw_gpu_c1dr3d_3d_ps 555 12.6 5.469 5.483 27.107 27.113 pw_gpu_r3dc1d_3d_ps 501 12.5 5.352 5.742 26.038 26.092 grid_collocate_task_list 16 7.0 17.216 17.270 17.216 17.270 cp_fm_cholesky_restore 45 7.0 16.014 16.738 16.014 16.738 copy_dbcsr_to_fm 16 5.9 0.487 0.506 15.405 15.452 dbcsr_to_fm_plan_create 16 6.9 13.124 13.413 14.379 14.427 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 13.574 13.614 vdW_theta_forward 15 10.0 0.590 0.595 12.199 12.238 density_rs2pw 16 7.0 0.002 0.002 11.801 11.856 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.175 10.175 mp_alltoall_z22v 1056 14.6 9.370 9.918 9.370 9.918 vdW_theta_inverse 15 10.0 0.402 0.406 9.736 9.740 pw_gpu_ffc 555 13.6 8.982 9.093 8.982 9.093 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.866 8.893 xc_vxc_pw_create 15 9.0 0.186 0.188 8.633 8.634 pw_gpu_cff 501 13.5 8.606 8.614 8.606 8.614 potential_pw2rs 15 10.0 0.007 0.007 7.415 7.440 pw_gpu_fg 501 13.5 6.716 6.744 6.716 6.744 pw_gpu_sf 555 13.6 6.725 6.741 6.725 6.741 x_to_yz 555 13.6 0.975 0.983 5.897 6.010 yz_to_x 501 13.5 0.857 0.860 5.305 5.729 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.611 5.611 xc_pw_derive 90 11.0 0.001 0.001 5.062 5.089 xc_rho_set_and_dset_create 15 10.0 0.125 0.125 5.053 5.068 build_core_ppnl 1 5.0 4.898 4.918 4.898 4.918 cp_fm_uplo_to_full 30 8.0 3.680 4.878 3.680 4.878 gspace_mixing 14 5.0 0.135 0.135 4.175 4.175 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=195.194, 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=88.83099999999999, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.778, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=26.231, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.216, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=16.014, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="dbcsr_to_fm_plan_create", label="dbcsr_to_fm_plan_create", y=13.124, 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 2.065 2.068 166.789 166.789 qs_energies 1 2.0 0.000 0.000 164.632 164.632 ls_scf 1 3.0 0.000 0.000 157.071 157.072 ls_scf_main 1 4.0 0.001 0.001 145.168 145.168 density_matrix_trs4 5 5.0 0.004 0.004 116.078 116.089 dbcsr_multiply_generic 95 6.2 0.171 0.172 100.855 100.862 multiply_cannon 95 7.2 1.779 2.311 71.191 71.512 multiply_cannon_loop 95 8.2 0.175 0.176 59.945 60.324 multiply_cannon_multrec 190 9.2 45.911 46.168 51.406 51.665 ls_scf_dm_to_ks 5 5.0 0.000 0.000 27.179 27.199 make_m2s 190 7.2 0.016 0.016 24.816 24.858 make_images 190 8.2 5.427 5.681 24.262 24.299 matrix_ls_to_qs 5 6.0 0.000 0.000 17.932 17.937 dbcsr_complete_redistribute 11 7.5 10.844 10.871 15.263 15.282 matrix_decluster 5 7.0 0.000 0.000 13.921 13.936 arnoldi_extremal 6 6.2 0.000 0.000 11.674 11.678 arnoldi_normal_ev 6 7.2 0.005 0.005 11.674 11.678 build_subspace 12 8.2 0.032 0.032 11.430 11.430 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.119 11.135 rebuild_ks_matrix 6 7.2 0.000 0.000 10.794 10.802 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.794 10.802 make_images_data 190 9.2 0.006 0.006 10.357 10.536 build_dftb_coulomb 6 9.2 0.847 0.852 10.495 10.503 dbcsr_matrix_vector_mult 310 9.0 0.076 0.076 10.332 10.485 ls_scf_init_scf 1 4.0 0.000 0.000 10.172 10.173 hybrid_alltoall_any 201 10.0 6.724 6.867 9.960 10.148 dbcsr_matrix_vector_mult_local 310 10.0 9.816 9.968 9.819 9.971 tb_ewald_overlap 6 10.2 9.280 9.475 9.280 9.475 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.265 8.266 calculate_norms 380 9.2 7.762 8.043 7.762 8.043 dbcsr_finalize 277 7.6 0.113 0.115 7.702 7.816 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 7.536 7.541 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.499 7.499 dbcsr_merge_all 247 8.6 1.436 1.513 7.042 7.140 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.842 6.929 build_neighbor_lists_sab_tbe 1 5.0 6.652 6.740 6.652 6.740 dbcsr_copy 443 8.0 0.976 0.990 4.999 5.005 setup_rec_index_2d 190 8.2 4.971 4.993 4.971 4.993 dbcsr_data_new 3509 9.3 4.497 4.976 4.497 4.976 dbcsr_special_finalize 285 9.2 0.005 0.005 4.923 4.924 dbcsr_sort_indices 643 10.1 4.744 4.750 4.744 4.750 dbcsr_add_d 130 6.0 0.001 0.001 4.420 4.511 dbcsr_add_anytype 130 7.0 1.865 1.878 4.419 4.510 dbcsr_mm_accdrv_process 8119 10.0 0.434 0.496 4.445 4.460 dbcsr_dot 66 6.3 3.928 3.971 4.221 4.347 mp_waitall_1 2666 10.6 3.787 4.270 3.787 4.270 dbcsr_copy_into_existing 5 8.0 4.011 4.031 4.011 4.031 dbcsr_mm_accdrv_process_sort 8119 11.0 3.954 3.964 3.954 3.964 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.433 3.943 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.433 3.943 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.403 3.912 dbcsr_mm_accdrv_init 95 11.2 0.130 0.149 3.403 3.912 tree_to_linear_d 11 10.5 3.553 3.560 3.553 3.560 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=166.789, 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=83.17599999999999, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=45.911, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=10.844, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=9.816, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.28, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.762, yerr=0.0 Running dbcsr.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/dbcsr_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.006 0.007 49.753 49.754 lib_test 1 2.0 0.000 0.000 49.745 49.746 dbcsr_run_tests 3 3.0 0.001 0.001 49.744 49.744 test_multiplies_multiproc 3 4.0 0.001 0.001 38.505 38.559 dbcsr_multiply_generic 9 5.0 0.002 0.002 29.659 29.662 multiply_cannon 9 6.0 0.021 0.021 19.437 19.995 multiply_cannon_loop 9 7.0 0.003 0.003 17.996 18.417 multiply_cannon_multrec 18 8.0 9.480 9.900 16.642 17.030 dbcsr_make_random_matrix 9 4.0 7.810 7.841 11.101 11.157 dbcsr_finalize 27 5.7 0.001 0.001 7.480 7.527 dbcsr_merge_all 18 6.5 3.704 3.718 7.362 7.407 dbcsr_mm_accdrv_process 8199 9.0 1.080 1.391 6.952 6.978 dbcsr_redistribute 9 5.0 3.687 3.727 6.167 6.193 make_m2s 18 6.0 0.001 0.001 5.201 5.213 make_images 18 7.0 0.363 0.374 5.165 5.177 dbcsr_mm_accdrv_process_sort 8199 10.0 4.739 4.752 4.739 4.752 make_images_data 18 8.0 0.001 0.001 3.056 3.079 hybrid_alltoall_any 18 9.0 2.518 2.543 3.005 3.026 mp_alltoall_d11v 27 6.0 2.192 2.217 2.192 2.217 tree_to_linear_d 9 7.0 1.880 1.901 1.880 1.901 dbcsr_data_copy_aa2 18 7.5 1.635 1.644 1.635 1.644 jit_kernel_multiply 7 10.0 1.133 1.430 1.133 1.430 dbcsr_data_release 507 7.7 1.395 1.400 1.395 1.400 dbcsr_data_new 354 7.4 1.008 1.132 1.008 1.132 mp_sum_l 61 4.9 0.574 1.091 0.574 1.091 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.574 1.091 dbcsr_checksum 6 5.0 1.063 1.077 1.077 1.077 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=49.753, 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=20.333, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.48, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.81, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.739, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.704, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.687, 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 0.044 0.045 212.584 212.584 qs_mol_dyn_low 1 2.0 0.004 0.004 210.971 211.007 qs_forces 6 3.8 0.001 0.001 130.049 130.049 qs_energies 6 4.8 0.001 0.001 122.564 122.564 scf_env_do_scf 6 5.8 0.000 0.001 115.599 115.599 scf_env_do_scf_inner_loop 113 6.2 0.005 0.008 108.233 108.233 velocity_verlet 5 3.0 0.003 0.003 103.349 103.402 rebuild_ks_matrix 119 8.1 0.001 0.001 89.331 89.333 qs_ks_build_kohn_sham_matrix 119 9.1 0.021 0.021 89.330 89.333 qs_ks_update_qs_env 119 7.3 0.001 0.001 84.213 84.215 fft_wrap_pw1pw2 2059 12.4 0.043 0.044 70.196 70.215 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 67.288 67.333 qs_vxc_create 119 10.1 0.002 0.002 56.505 56.506 xc_vxc_pw_create 119 11.1 1.570 1.573 56.503 56.504 qmmm_el_coupling 6 3.8 0.000 0.000 43.447 43.465 qmmm_elec_with_gaussian 6 4.8 0.037 0.037 43.441 43.459 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 41.599 41.864 xc_pw_derive 714 13.1 0.009 0.009 39.335 39.343 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.458 10.539 37.717 37.728 qmmm_elec_gaussian_low_G 6 6.8 36.496 36.621 36.496 36.621 qmmm_forces 6 3.8 0.002 0.002 34.780 34.780 qmmm_forces_with_gaussian 6 4.8 0.048 0.049 34.031 34.410 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 32.551 32.927 pw_gpu_r3dc1d_3d_ps 964 14.0 9.528 9.594 32.423 32.432 xc_rho_set_and_dset_create 119 12.1 2.507 2.508 28.300 28.316 qmmm_forces_gaussian_low_G 6 6.8 27.169 27.552 27.169 27.552 xc_pw_divergence 119 12.1 0.005 0.005 26.230 26.241 qs_rho_update_rho_low 119 7.3 0.001 0.001 23.601 23.835 calculate_rho_elec 119 8.3 1.145 1.149 23.600 23.834 mp_alltoall_z22v 2059 16.4 18.221 18.317 18.221 18.317 density_rs2pw 119 9.3 0.007 0.007 17.286 17.540 sum_up_and_integrate 119 10.1 0.004 0.004 16.354 16.354 integrate_v_rspace 119 11.1 0.021 0.022 16.164 16.164 x_to_yz 1095 15.8 2.326 2.328 12.225 12.277 dbcsr_multiply_generic 2598 12.3 0.102 0.103 11.335 11.521 potential_pw2rs 119 12.1 0.033 0.033 10.408 10.408 yz_to_x 964 15.0 1.793 1.796 10.115 10.157 multiply_cannon 2598 13.3 0.226 0.230 9.652 9.923 multiply_cannon_loop 2598 14.3 0.259 0.263 9.152 9.419 qs_ks_ddapc 119 10.1 0.002 0.002 9.307 9.307 pw_gpu_sf 1095 15.8 8.551 8.560 8.551 8.560 pw_gpu_fg 964 15.0 7.752 7.801 7.752 7.801 init_scf_loop 6 6.8 0.000 0.000 7.364 7.364 qs_scf_new_mos 113 7.2 0.001 0.001 7.224 7.226 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.223 7.225 ot_scf_mini 113 9.2 0.002 0.002 6.933 6.934 multiply_cannon_multrec 5196 15.3 3.215 3.263 6.754 6.789 pw_gpu_ffc 1095 15.8 6.467 6.498 6.467 6.498 grid_integrate_task_list 119 12.1 5.734 5.734 5.734 5.734 xc_functional_eval 238 13.1 0.003 0.003 5.437 5.440 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.382 5.389 qmmm_forces_with_gaussian_LG 6 7.8 5.382 5.389 5.382 5.389 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 5.103 5.243 qmmm_elec_with_gaussian_LG 6 7.8 5.103 5.243 5.103 5.243 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.149 5.150 grid_collocate_task_list 119 9.3 5.135 5.137 5.135 5.137 pw_gpu_cff 964 15.0 4.961 4.977 4.961 4.977 ot_mini 113 10.2 0.001 0.001 4.787 4.789 pw_poisson_solve 125 9.9 0.003 0.003 4.753 4.760 init_scf_run 6 5.8 0.000 0.000 4.571 4.571 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.571 4.571 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=212.584, 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=110.712, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=36.496, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=27.169, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.221, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.458, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.528, yerr=0.0 Summary: Performance test took 43 minutes. Status: OK ---> Removed intermediate container ffcbd00ec96c ---> 2afffae55a6b Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 6ba9e4cba7bf ---> Removed intermediate container 6ba9e4cba7bf ---> f6004a9e8e8a Step 47/47 : ENTRYPOINT [] ---> Running in 4fc665ecec7c ---> Removed intermediate container 4fc665ecec7c ---> 45dfb0bd1069 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 45dfb0bd1069 Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-perf-cuda-volta:master Pushing new image... done. #################### Running Image cp2k-perf-cuda-volta #################### Uploading artifacts... done EndDate: 2026-09-23 01:13:28+00:00