StartDate: 2026-09-05 06:07:18+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: dd0921c61c802d1a0b9669263c27f207a68123dc CommitTime: 2026-09-05 13:44:19 +0800 CommitAuthor: RTChou76 CommitSubject: Combine VCD nonlocal cross-product assembly calls (#5964) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=dd0921c61c802d1a0b9669263c27f207a68123dc 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 427.7MB Step 1/47 : FROM nvidia/cuda:12.9.1-devel-ubuntu24.04 12.9.1-devel-ubuntu24.04: Pulling from nvidia/cuda 32f112e3802c: Pulling fs layer 644e9b203583: Pulling fs layer 02559cd4bc8d: Pulling fs layer 2cd52cbb1ebe: Pulling fs layer 6e8af4fd0a07: Pulling fs layer 15a17189b2df: Pulling fs layer 02cb0e091e33: Pulling fs layer 9c3d619183d2: Pulling fs layer 7f7602a82106: Pulling fs layer 5a2aba542b08: Pulling fs layer 6cb9b761b877: Pulling fs layer 2cd52cbb1ebe: Waiting 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 02cb0e091e33: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 9c3d619183d2: Waiting 6cb9b761b877: 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: Verifying Checksum 9c3d619183d2: Download complete 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 ./tools/toolchain/scripts/get_openblas_arch.sh ./scripts/ ---> Using cache ---> da60dbc45fc4 Step 11/47 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 4dc50bf6f76b 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 ---> de6c981a5fd1 Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> df9c2c4af0ca Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 3371c7fe7d41 Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 59fcc7aafee0 Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> effaa42b4d1d Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 365e66cb8544 Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 5ea895b14f2f Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 6ce021772485 Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> c13db79db15d Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> ced268f75ee4 Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> e957eaf5431c Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 322438d9614d Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 12ed7b82732c Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 7955f48b7aa8 Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 9c975d90e30b Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> c3f8079ac9c8 Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> ee47d4414340 Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> d26ff3f3036b Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 1c503fc27b8e Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> d271e40a77f2 Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> 230ccfd561c1 Step 33/47 : WORKDIR /opt/cp2k ---> Using cache ---> 75f5e5d1c0ac Step 34/47 : COPY ./src ./src ---> 8f4987200b27 Step 35/47 : COPY ./data ./data ---> 514cbf7ecd97 Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> f2ee8a403e9f Step 37/47 : COPY ./cmake ./cmake ---> f102768960df Step 38/47 : COPY ./CMakeLists.txt . ---> 1c935a0c4429 Step 39/47 : COPY ./CMakePresets.json . ---> 69457678229e Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 639159d0471a Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in a29ffd189e49 ==================== 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 (13.2s) -- Generating done (0.7s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container a29ffd189e49 ---> 10982e7fbda2 Step 42/47 : COPY ./benchmarks ./benchmarks ---> bda75cca388e Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> 4f30ccabf791 Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 5de7f65bd27a Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 5f772e5891ab ============== 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 85 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 0.029 0.030 102.784 102.784 qs_mol_dyn_low 1 2.0 0.005 0.005 102.317 102.320 qs_forces 11 3.9 0.002 0.002 102.266 102.267 qs_energies 11 4.9 0.001 0.001 91.210 91.212 scf_env_do_scf 11 5.9 0.001 0.001 75.150 75.150 scf_env_do_scf_inner_loop 108 6.5 0.007 0.011 64.280 64.280 velocity_verlet 10 3.0 0.002 0.002 62.523 62.541 rebuild_ks_matrix 119 8.3 0.001 0.001 27.688 27.690 qs_ks_build_kohn_sham_matrix 119 9.3 0.023 0.023 27.687 27.689 dbcsr_multiply_generic 2286 12.5 0.153 0.153 25.868 25.957 qs_ks_update_qs_env 119 7.6 0.001 0.002 25.676 25.679 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.613 22.620 calculate_rho_elec 119 8.7 0.876 0.879 22.612 22.619 qs_scf_new_mos 108 7.5 0.001 0.001 21.328 21.340 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.327 21.339 ot_scf_mini 108 9.5 0.003 0.003 19.342 19.343 fft_wrap_pw1pw2 1201 11.6 0.024 0.025 17.737 17.773 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 15.098 15.099 sum_up_and_integrate 119 10.3 0.005 0.005 14.602 14.672 integrate_v_rspace 119 11.3 0.354 0.358 14.500 14.569 multiply_cannon 2286 13.5 0.352 0.359 12.922 12.961 multiply_cannon_loop 2286 14.5 0.272 0.276 11.789 11.814 density_rs2pw 119 9.7 0.009 0.009 11.382 11.503 make_m2s 4572 13.5 0.046 0.046 11.239 11.248 ot_mini 108 10.5 0.001 0.001 11.188 11.189 make_images 4572 14.5 1.148 1.154 11.057 11.065 init_scf_loop 11 6.9 0.000 0.000 10.785 10.785 grid_collocate_task_list 119 9.7 10.322 10.415 10.322 10.415 pw_gpu_r3dc1d_3d_ps 606 13.1 2.407 2.420 9.431 9.445 pw_gpu_c1dr3d_3d_ps 595 14.2 2.278 2.302 8.274 8.325 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.132 8.132 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.796 7.936 grid_integrate_task_list 119 12.3 7.567 7.640 7.567 7.640 prepare_preconditioner 11 7.9 0.000 0.000 7.428 7.434 make_preconditioner 11 8.9 0.000 0.000 7.427 7.434 init_scf_run 11 5.9 0.000 0.000 7.254 7.254 scf_env_initial_rho_setup 11 6.9 0.001 0.001 7.253 7.254 qs_ot_get_derivative 108 11.5 0.002 0.002 6.791 6.793 hybrid_alltoall_any 4725 16.4 4.928 4.928 6.693 6.712 potential_pw2rs 119 12.3 0.038 0.038 6.578 6.579 make_images_data 4572 15.5 0.058 0.059 6.576 6.576 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.265 6.515 multiply_cannon_multrec 4572 15.5 2.044 2.064 6.324 6.357 ot_diis_step 108 11.5 0.006 0.006 4.373 4.373 mp_alltoall_z22v 1201 15.6 4.338 4.364 4.338 4.364 build_core_ppl_forces 11 5.9 3.979 4.089 3.979 4.089 wfi_extrapolate 11 7.9 0.002 0.002 4.073 4.073 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 3.881 3.927 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.835 3.909 dbcsr_mm_accdrv_process 9594 16.2 0.643 0.644 3.882 3.896 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.792 3.796 apply_single 119 13.6 0.001 0.001 3.792 3.795 mp_waitall_1 64495 16.9 3.703 3.706 3.703 3.706 dbcsr_complete_redistribute 329 12.2 1.276 1.282 3.353 3.610 qs_ot_get_p 119 10.4 0.001 0.002 3.536 3.538 calculate_dm_sparse 119 9.5 0.001 0.001 3.422 3.433 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.114 3.114 multiply_cannon_sync_h2d 4572 15.5 3.023 3.031 3.023 3.031 transfer_rs2pw 487 10.6 0.009 0.009 2.679 2.829 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.775 2.777 pw_poisson_solve 119 10.3 0.003 0.003 2.752 2.761 yz_to_x 606 14.1 0.486 0.487 2.702 2.729 qs_create_task_list 11 7.9 0.000 0.000 2.557 2.674 generate_qs_task_list 11 8.9 1.176 1.187 2.556 2.674 jit_kernel_multiply 11 15.7 2.633 2.653 2.633 2.653 x_to_yz 595 15.2 0.522 0.524 2.645 2.648 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.618 2.620 calculate_first_density_matrix 1 7.0 0.000 0.000 2.429 2.430 transfer_rs2pw_140 130 11.5 1.580 1.590 2.236 2.392 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.356 2.356 cp_fm_cholesky_invert 11 10.9 2.302 2.302 2.302 2.302 qs_ot_p2m_diag 50 11.0 0.084 0.084 2.286 2.287 pw_gpu_fg 606 14.1 2.237 2.256 2.237 2.256 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.248 2.248 dbcsr_special_finalize 6858 15.5 0.041 0.041 2.121 2.130 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=102.784, 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=71.65, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.322, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.567, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.928, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.338, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=3.979, 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 0.028 0.030 93.826 93.826 qs_mol_dyn_low 1 2.0 0.004 0.005 93.366 93.369 qs_forces 11 3.9 0.002 0.002 93.319 93.319 qs_energies 11 4.9 0.001 0.001 82.135 82.136 scf_env_do_scf 11 5.9 0.001 0.001 65.431 65.432 velocity_verlet 10 3.0 0.001 0.002 58.861 58.878 scf_env_do_scf_inner_loop 96 6.5 0.005 0.008 54.516 54.516 rebuild_ks_matrix 107 8.3 0.001 0.001 25.143 25.143 qs_ks_build_kohn_sham_matrix 107 9.3 0.020 0.020 25.143 25.143 dbcsr_multiply_generic 1966 12.4 0.133 0.133 23.284 23.300 qs_ks_update_qs_env 107 7.6 0.001 0.001 22.984 22.985 qs_scf_new_mos 96 7.5 0.001 0.001 18.666 18.675 qs_scf_loop_do_ot 96 8.5 0.001 0.001 18.665 18.674 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.985 18.006 calculate_rho_elec 107 8.7 0.788 0.791 17.984 18.005 ot_scf_mini 96 9.5 0.003 0.003 16.938 16.938 fft_wrap_pw1pw2 1081 11.6 0.021 0.022 15.960 15.995 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.572 13.597 sum_up_and_integrate 107 10.3 0.004 0.004 13.472 13.502 integrate_v_rspace 107 11.3 0.321 0.323 13.382 13.412 multiply_cannon 1966 13.4 0.296 0.301 11.738 11.741 init_scf_loop 11 6.9 0.000 0.000 10.830 10.831 multiply_cannon_loop 1966 14.4 0.235 0.240 10.787 10.811 density_rs2pw 107 9.7 0.007 0.007 10.235 10.351 make_m2s 3932 13.4 0.041 0.041 10.043 10.056 make_images 3932 14.4 1.049 1.056 9.882 9.894 ot_mini 96 10.5 0.001 0.001 9.847 9.848 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.994 8.995 pw_gpu_r3dc1d_3d_ps 546 13.1 2.165 2.180 8.515 8.523 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.887 8.022 prepare_preconditioner 11 7.9 0.000 0.000 7.467 7.479 make_preconditioner 11 8.9 0.000 0.000 7.467 7.479 pw_gpu_c1dr3d_3d_ps 535 14.2 2.041 2.057 7.417 7.460 grid_integrate_task_list 107 12.3 7.178 7.207 7.178 7.207 init_scf_run 11 5.9 0.000 0.000 7.037 7.037 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.037 7.037 grid_collocate_task_list 107 9.7 6.933 7.023 6.933 7.023 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.324 6.574 qs_ot_get_derivative 96 11.5 0.001 0.002 6.028 6.029 hybrid_alltoall_any 4079 16.3 4.398 4.407 5.987 6.021 multiply_cannon_multrec 3932 15.4 1.810 1.825 5.904 5.926 potential_pw2rs 107 12.3 0.034 0.034 5.883 5.884 make_images_data 3932 15.4 0.051 0.051 5.863 5.877 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.721 4.844 build_core_ppl_forces 11 5.9 3.997 4.090 3.997 4.090 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.885 3.951 wfi_extrapolate 11 7.9 0.001 0.001 3.880 3.880 mp_alltoall_z22v 1081 15.6 3.843 3.871 3.843 3.871 ot_diis_step 96 11.5 0.005 0.005 3.797 3.797 dbcsr_mm_accdrv_process 8450 16.1 0.891 0.898 3.752 3.780 dbcsr_complete_redistribute 317 12.2 1.256 1.266 3.433 3.676 qs_create_task_list 11 7.9 0.000 0.000 3.433 3.493 generate_qs_task_list 11 8.9 1.445 1.459 3.433 3.492 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.374 3.376 apply_single 107 13.6 0.001 0.001 3.374 3.375 mp_waitall_1 55487 16.8 3.254 3.307 3.254 3.307 calculate_dm_sparse 107 9.5 0.001 0.001 3.177 3.186 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.152 3.152 qs_ot_get_p 107 10.4 0.001 0.001 3.029 3.031 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.793 2.795 multiply_cannon_sync_h2d 3932 15.4 2.751 2.794 2.751 2.794 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.677 2.677 transfer_rs2pw 439 10.6 0.008 0.008 2.449 2.629 pw_poisson_solve 107 10.3 0.003 0.003 2.464 2.475 calculate_first_density_matrix 1 7.0 0.000 0.000 2.440 2.440 yz_to_x 546 14.1 0.430 0.432 2.388 2.416 x_to_yz 535 15.2 0.467 0.468 2.352 2.353 cp_fm_cholesky_invert 11 10.9 2.341 2.341 2.341 2.341 jit_kernel_multiply 10 15.6 2.320 2.341 2.320 2.341 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.259 2.259 transfer_rs2pw_140 118 11.5 1.428 1.449 2.045 2.234 transfer_dbcsr_to_fm 11 10.9 0.002 0.002 2.090 2.090 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.029 2.030 build_core_ppl 11 7.9 1.972 2.017 1.972 2.017 pw_gpu_fg 546 14.1 2.004 2.013 2.004 2.013 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.711 1.967 qs_ot_p2m_diag 44 11.0 0.073 0.074 1.957 1.958 build_overlap_matrix_low 22 6.9 1.836 1.853 1.931 1.948 build_kinetic_matrix_low 22 6.9 1.784 1.795 1.885 1.897 dbcsr_special_finalize 5898 15.4 0.036 0.036 1.887 1.894 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=93.826, 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=67.47699999999999, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.178, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.933, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.398, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=3.997, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=3.843, 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 0.045 244.808 244.808 qs_mol_dyn_low 1 2.0 0.004 0.005 244.038 244.041 qs_forces 11 3.9 0.002 0.002 243.987 243.987 qs_energies 11 4.9 0.001 0.001 212.321 212.323 velocity_verlet 10 3.0 0.001 0.002 192.064 192.083 scf_env_do_scf 11 5.9 0.001 0.002 190.527 190.528 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 166.426 166.426 rebuild_ks_matrix 117 8.5 0.001 0.001 125.854 125.854 qs_ks_build_kohn_sham_matrix 117 9.5 0.023 0.023 125.853 125.853 qs_ks_update_qs_env 120 7.8 0.001 0.001 112.013 112.015 fft_wrap_pw1pw2 2000 12.9 0.048 0.050 71.137 71.170 fft_wrap_pw1pw2_200 1298 14.3 0.009 0.009 67.229 67.240 qs_vxc_create 117 10.5 0.003 0.003 66.720 66.749 xc_vxc_pw_create 117 11.5 1.456 1.459 66.717 66.746 qs_rho_update_rho_low 117 7.9 0.001 0.001 62.156 62.165 calculate_rho_elec 117 8.9 1.237 1.240 62.156 62.164 sum_up_and_integrate 117 10.5 0.005 0.005 44.551 44.616 integrate_v_rspace 117 11.5 0.218 0.218 44.352 44.416 grid_collocate_task_list 117 9.9 41.899 42.046 41.899 42.046 xc_pw_derive 702 13.5 0.010 0.011 39.265 39.271 xc_rho_set_and_dset_create 117 12.5 0.956 0.960 38.852 38.910 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.852 10.891 37.890 37.927 pw_gpu_r3dc1d_3d_ps 947 14.5 9.738 9.795 33.186 33.191 grid_integrate_task_list 117 12.5 33.086 33.161 33.086 33.161 xc_pw_divergence 117 12.5 0.006 0.006 25.986 26.028 init_scf_loop 14 6.8 0.001 0.001 24.036 24.036 density_rs2pw 117 9.9 0.009 0.010 18.981 19.152 mp_alltoall_z22v 2000 16.9 18.810 18.936 18.810 18.936 dbcsr_multiply_generic 2035 12.5 0.146 0.148 18.299 18.381 xc_functional_eval 117 13.5 0.002 0.002 17.318 17.374 pbe_lda_eval 117 14.5 17.317 17.373 17.317 17.373 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 16.885 17.028 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.625 14.626 qs_scf_new_mos 106 7.8 0.001 0.001 13.574 13.577 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.573 13.576 x_to_yz 1053 16.2 2.652 2.659 12.672 12.777 ot_scf_mini 106 9.8 0.003 0.003 12.142 12.143 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.954 11.954 potential_pw2rs 117 12.5 0.060 0.060 11.047 11.059 yz_to_x 947 15.5 1.872 1.881 10.662 10.669 init_scf_run 11 5.9 0.000 0.000 9.333 9.333 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.332 9.332 multiply_cannon 2035 13.5 0.315 0.320 9.149 9.160 build_core_ppl_forces 11 5.9 8.507 8.641 8.507 8.641 pw_gpu_sf 1053 16.2 8.417 8.427 8.417 8.427 prepare_preconditioner 14 7.8 0.000 0.000 8.412 8.415 make_preconditioner 14 8.8 0.000 0.000 8.412 8.415 multiply_cannon_loop 2035 14.5 0.247 0.251 8.103 8.115 make_m2s 4070 13.5 0.045 0.045 7.611 7.614 pw_gpu_fg 947 15.5 7.426 7.519 7.426 7.519 make_images 4070 14.5 1.001 1.005 7.429 7.430 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.309 7.369 ot_mini 106 10.8 0.001 0.001 7.353 7.354 wfi_extrapolate 11 7.9 0.002 0.002 7.080 7.080 pw_gpu_ffc 1053 16.2 5.930 5.969 5.930 5.969 build_overlap_matrix_low 22 6.9 5.357 5.374 5.439 5.456 build_kinetic_matrix_low 22 6.9 5.189 5.202 5.282 5.295 pw_poisson_solve 117 10.5 0.003 0.003 4.856 4.872 transfer_rs2pw 479 10.8 0.010 0.010 4.434 4.644 pw_gpu_cff 947 15.5 4.602 4.633 4.602 4.633 qs_ot_get_derivative 106 11.8 0.002 0.002 4.548 4.549 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.259 4.335 multiply_cannon_multrec 4070 15.5 1.710 1.738 4.224 4.238 make_full_single_inverse 14 9.8 0.002 0.002 4.221 4.223 pw_derive 1053 13.8 4.170 4.201 4.170 4.201 make_images_data 4070 15.5 0.053 0.054 4.015 4.030 hybrid_alltoall_any 4213 16.4 2.809 2.812 4.000 4.013 transfer_rs2pw_200 128 11.7 2.644 2.693 3.694 3.911 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.435 3.580 mp_waitall_1 57459 16.9 3.452 3.527 3.452 3.527 build_core_ppl 11 7.9 3.284 3.328 3.284 3.328 transfer_pw2rs 479 13.4 0.007 0.007 3.132 3.133 pw_copy 1755 13.0 2.839 2.849 2.839 2.849 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.802 2.804 ot_diis_step 106 11.8 0.005 0.005 2.784 2.784 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.621 2.621 dbcsr_sym_matrix_vector_mult 1269 12.5 0.036 0.036 2.579 2.581 transfer_pw2rs_200 128 14.1 1.627 1.628 2.507 2.509 qs_create_task_list 11 7.9 0.000 0.000 2.452 2.467 generate_qs_task_list 11 8.9 1.380 1.386 2.451 2.467 gev_build_subspace 23 11.5 0.010 0.010 2.413 2.413 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.381 2.388 apply_single 120 13.8 0.001 0.001 2.381 2.388 dbcsr_complete_redistribute 323 11.8 0.918 0.945 2.186 2.362 dbcsr_mm_accdrv_process 9388 16.2 0.753 1.030 2.245 2.257 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.221 2.234 2.227 2.241 pw_poisson_set 118 11.5 0.005 0.005 2.210 2.226 calculate_dm_sparse 117 9.7 0.001 0.001 2.139 2.142 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.007 2.009 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.980 1.982 pw_integral_ab_c1d_c1d_gs 117 11.5 1.820 1.825 1.854 1.859 multiply_cannon_sync_h2d 4070 15.5 1.754 1.850 1.754 1.850 calculate_rho_core 11 7.9 0.166 0.168 1.754 1.816 qs_ot_get_p 120 10.5 0.001 0.001 1.719 1.721 pw_axpy 1170 12.0 1.638 1.645 1.638 1.645 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.464 1.504 dbcsr_special_finalize 6105 15.5 0.035 0.035 1.500 1.501 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.480 1.482 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.330 1.477 mp_sendrecv_dv 479 12.8 1.279 1.438 1.279 1.438 dbcsr_merge_single_wm 4070 16.5 0.137 0.139 1.386 1.387 multiply_cannon_metrocomm1 4070 15.5 0.012 0.013 1.292 1.373 cp_fm_cholesky_invert 14 10.8 1.341 1.341 1.341 1.341 dbcsr_dot 1125 12.2 1.167 1.179 1.253 1.261 jit_kernel_multiply 11 15.1 0.979 1.249 0.979 1.249 calculate_first_density_matrix 1 7.0 0.000 0.000 1.187 1.187 transfer_dbcsr_to_fm 14 10.8 0.001 0.001 0.958 0.993 dbcsr_sort_data 4070 17.5 0.979 0.979 0.979 0.979 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.951 0.953 dbcsr_finalize 4628 13.9 0.060 0.061 0.898 0.926 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.756 0.903 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.830 0.831 dbcsr_merge_all 4098 15.1 0.178 0.178 0.790 0.817 dbcsr_copy 7812 13.3 0.206 0.206 0.812 0.814 qs_ot_p2m_diag 19 11.0 0.034 0.035 0.808 0.809 mp_alltoall_d11v 1899 13.8 0.787 0.798 0.787 0.798 build_core_ppnl_forces 11 5.9 0.783 0.794 0.783 0.794 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.782 0.783 calculate_ptrace_kp 234 9.5 0.001 0.001 0.781 0.782 get_fft_scratch 2001 15.9 0.769 0.776 0.769 0.776 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.753 0.763 grid_create_task_list 11 9.9 0.734 0.747 0.734 0.747 cp_fm_cholesky_decompose 28 10.5 0.676 0.711 0.676 0.711 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.688 0.688 qs_init_subsys 1 2.0 0.001 0.001 0.663 0.663 make_images_pack 4070 15.5 0.639 0.642 0.654 0.656 qs_env_setup 1 3.0 0.000 0.000 0.654 0.656 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.654 0.655 pw_env_rebuild 1 5.0 0.000 0.000 0.654 0.655 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.654 0.655 cp_fm_diag_elpa_base 19 14.0 0.645 0.647 0.654 0.654 cp_fm_uplo_to_full 47 13.4 0.489 0.640 0.489 0.640 pw_grid_setup 4 6.0 0.000 0.000 0.628 0.629 pw_grid_setup_internal 4 7.0 0.007 0.008 0.618 0.619 transfer_rs2pw_70 117 11.9 0.396 0.397 0.576 0.583 make_basis_sm 14 9.3 0.001 0.001 0.564 0.565 pw_zero 585 13.0 0.552 0.560 0.552 0.560 dbcsr_copy_into_existing 22 7.9 0.549 0.553 0.550 0.553 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.552 0.552 acc_transpose_blocks 4070 15.5 0.024 0.024 0.532 0.538 dbcsr_mm_accdrv_process_sort 9388 17.2 0.512 0.518 0.512 0.518 pw_grid_sort 4 8.0 0.359 0.371 0.482 0.497 transfer_pw2rs_70 117 14.5 0.317 0.319 0.485 0.487 mp_sum_d 3821 11.6 0.459 0.486 0.459 0.486 dbcsr_sort_indices 10929 16.5 0.429 0.432 0.429 0.432 mp_sum_l 6134 13.5 0.368 0.424 0.368 0.424 compute_matrix_w 11 5.9 0.000 0.000 0.419 0.422 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.419 0.422 parallel_gemm_fm_cosma 96 8.9 0.419 0.422 0.419 0.422 reorthogonalize_vectors 10 9.0 0.000 0.000 0.401 0.401 dbcsr_data_copy_aa2 2343 15.5 0.379 0.394 0.379 0.394 ot_scf_init 14 7.8 0.002 0.002 0.386 0.387 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.232 0.232 0.353 0.354 dbcsr_desymmetrize_deep 143 11.8 0.092 0.093 0.338 0.341 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.330 0.333 mp_alltoall_i22 633 13.6 0.199 0.332 0.199 0.332 calculate_ecore_overlap 22 5.9 0.001 0.001 0.201 0.325 distribute_tasks 11 9.9 0.321 0.325 0.321 0.325 dbcsr_add_d 1795 13.1 0.003 0.003 0.319 0.321 dbcsr_add_anytype 1795 14.1 0.171 0.173 0.316 0.317 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.304 0.313 pw_scale 468 12.0 0.307 0.308 0.307 0.308 setup_rec_index_2d 4070 14.5 0.299 0.302 0.299 0.302 integrate_v_core_rspace 11 7.9 0.068 0.069 0.284 0.285 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.269 0.270 dbcsr_mm_multrec_finalize 2035 17.5 0.023 0.023 0.264 0.265 pw_multiply_with 117 11.5 0.264 0.265 0.264 0.265 dbcsr_make_untransposed_blocks 2481 13.4 0.240 0.242 0.252 0.255 acc_transpose_blocks_kernels 4070 16.5 0.054 0.055 0.243 0.250 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=244.808, 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=122.844, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=41.899, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.086, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.81, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=17.317, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.852, 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 0.198 0.201 1011.491 1011.492 qs_mol_dyn_low 1 2.0 0.004 0.004 1009.187 1009.190 qs_forces 11 3.9 0.002 0.002 1009.134 1009.134 qs_energies 11 4.9 0.001 0.002 908.060 908.060 scf_env_do_scf 11 5.9 0.001 0.002 866.874 866.875 velocity_verlet 10 3.0 0.002 0.002 803.169 803.188 scf_env_do_scf_inner_loop 106 6.8 0.007 0.010 778.467 778.467 rebuild_ks_matrix 117 8.5 0.001 0.001 724.318 724.322 qs_ks_build_kohn_sham_matrix 117 9.5 0.025 0.025 724.317 724.321 qs_ks_update_qs_env 119 7.8 0.001 0.001 637.658 637.664 qs_vxc_create 117 10.5 0.003 0.003 482.171 482.196 xc_vxc_pw_create 117 11.5 4.619 4.619 482.169 482.193 fft_wrap_pw1pw2 3053 12.6 0.075 0.075 437.194 437.359 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 418.461 418.677 xc_rho_set_and_dset_create 117 12.5 6.002 6.005 353.877 353.957 xc_functional_eval 234 13.5 0.004 0.004 250.419 250.496 libxc_spin_unpolarized_eval 234 14.5 250.409 250.486 250.415 250.492 qs_rho_update_rho_low 117 7.9 0.001 0.001 229.020 229.023 calculate_rho_elec 234 8.9 6.822 6.841 229.019 229.021 pw_gpu_r3dc1d_3d_ps 1532 14.1 123.053 123.564 218.805 218.939 pw_gpu_c1dr3d_3d_ps 1521 15.1 121.575 122.226 218.295 218.326 sum_up_and_integrate 117 10.5 0.008 0.008 187.688 188.085 integrate_v_rspace 234 11.5 0.431 0.432 186.814 187.210 xc_pw_derive 702 13.5 0.012 0.013 186.470 186.485 density_rs2pw 234 9.9 0.022 0.022 167.629 168.103 xc_pw_divergence 117 12.5 0.007 0.007 122.315 122.331 potential_pw2rs 234 12.5 0.291 0.295 97.726 97.849 grid_integrate_task_list 234 12.5 88.656 89.177 88.656 89.177 init_scf_loop 13 6.8 0.001 0.001 88.341 88.341 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 87.444 87.445 mp_alltoall_z22v 3053 16.6 74.349 75.512 74.349 75.512 grid_collocate_task_list 234 9.9 54.386 54.830 54.386 54.830 x_to_yz 1521 16.1 9.574 9.578 45.794 46.580 yz_to_x 1532 15.1 7.707 7.722 45.837 46.195 transfer_rs2pw 947 10.9 0.021 0.021 36.135 36.589 transfer_rs2pw_400 245 11.8 25.734 25.749 31.556 32.021 pw_gpu_sf 1521 16.1 30.974 31.087 30.974 31.087 pw_gpu_fg 1532 15.1 30.118 30.134 30.118 30.134 transfer_pw2rs 947 13.5 0.017 0.018 29.537 29.540 transfer_pw2rs_400 245 14.3 20.863 20.953 26.205 26.205 init_scf_run 11 5.9 0.000 0.000 25.625 25.625 scf_env_initial_rho_setup 11 6.9 0.000 0.001 25.624 25.625 wfi_extrapolate 11 7.9 0.002 0.002 21.295 21.295 pw_gpu_ffc 1521 16.1 19.924 19.979 19.924 19.979 dbcsr_multiply_generic 2100 12.6 0.150 0.153 18.881 19.277 pw_poisson_solve 117 10.5 0.004 0.004 17.933 17.942 pw_gpu_cff 1532 15.1 17.243 17.251 17.243 17.251 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 15.063 15.063 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.497 14.502 qs_scf_new_mos 106 7.8 0.001 0.001 13.856 13.859 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.856 13.859 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 13.475 13.614 pw_derive 1053 13.8 12.551 12.558 12.551 12.558 ot_scf_mini 106 9.8 0.003 0.003 12.432 12.436 pw_copy 2223 13.1 9.569 9.570 9.569 9.570 multiply_cannon 2100 13.6 0.320 0.324 9.190 9.199 mp_waitall_1 59747 17.0 8.874 8.888 8.874 8.888 qs_env_update_s_mstruct 11 6.9 0.000 0.000 8.652 8.670 pw_integral_ab_c1d_c1d_gs 117 11.5 8.157 8.158 8.459 8.470 prepare_preconditioner 13 7.8 0.000 0.000 8.327 8.328 make_preconditioner 13 8.8 0.000 0.000 8.327 8.328 multiply_cannon_loop 2100 14.6 0.262 0.266 8.123 8.140 make_m2s 4200 13.6 0.045 0.046 7.666 7.671 ot_mini 106 10.8 0.001 0.001 7.531 7.535 make_images 4200 14.6 1.019 1.020 7.483 7.485 mp_sendrecv_dv 947 12.9 7.055 7.473 7.055 7.473 pw_poisson_set 118 11.5 0.007 0.007 7.003 7.012 calculate_rho_core 11 7.9 0.450 0.456 6.621 6.624 build_core_ppl_forces 11 5.9 6.270 6.395 6.270 6.395 pw_axpy 1638 11.7 6.071 6.083 6.071 6.083 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.046 6.057 qs_ot_get_derivative 106 11.8 0.002 0.002 4.695 4.699 build_overlap_matrix_low 22 6.9 4.589 4.600 4.663 4.675 build_kinetic_matrix_low 22 6.9 4.404 4.407 4.488 4.493 multiply_cannon_multrec 4200 15.6 1.730 1.740 4.224 4.229 make_full_single_inverse 13 9.8 0.002 0.002 4.103 4.105 make_images_data 4200 15.6 0.056 0.057 4.015 4.020 hybrid_alltoall_any 4338 16.5 2.795 2.801 4.018 4.018 transfer_rs2pw_140 234 11.9 2.861 2.880 3.854 3.856 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.463 3.601 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 3.195 3.253 ot_diis_step 106 11.8 0.006 0.006 2.814 2.814 transfer_pw2rs_140 234 14.5 1.726 1.732 2.688 2.693 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.612 2.614 build_core_ppl 11 7.9 2.564 2.592 2.564 2.592 dbcsr_sym_matrix_vector_mult 1206 12.5 0.036 0.036 2.570 2.571 get_fft_scratch 3054 15.6 2.559 2.571 2.559 2.571 gev_build_subspace 22 11.5 0.010 0.010 2.408 2.408 dbcsr_complete_redistribute 312 11.8 0.973 0.981 2.247 2.395 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.375 2.376 apply_single 119 13.8 0.001 0.001 2.375 2.375 dbcsr_mm_accdrv_process 9484 16.3 0.475 0.621 2.223 2.230 pw_zero 702 12.6 2.216 2.223 2.216 2.223 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.199 2.208 2.205 2.214 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.153 2.157 calculate_dm_sparse 117 9.7 0.001 0.001 2.113 2.120 qs_init_subsys 1 2.0 0.001 0.001 1.995 1.995 qs_env_setup 1 3.0 0.000 0.000 1.987 1.988 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 1.987 1.988 pw_env_rebuild 1 5.0 0.000 0.000 1.986 1.988 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.946 1.948 pw_grid_setup 4 6.0 0.000 0.000 1.923 1.924 pw_grid_setup_internal 4 7.0 0.020 0.020 1.891 1.892 multiply_cannon_sync_h2d 4200 15.6 1.760 1.834 1.760 1.834 qs_create_task_list 11 7.9 0.000 0.000 1.792 1.812 generate_qs_task_list 11 8.9 0.909 0.909 1.791 1.811 qs_ot_get_p 119 10.6 0.001 0.001 1.787 1.789 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.629 1.648 pw_grid_sort 4 8.0 1.148 1.153 1.546 1.552 dbcsr_special_finalize 6300 15.6 0.037 0.037 1.509 1.511 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.319 1.460 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.457 1.457 dbcsr_merge_single_wm 4200 16.6 0.135 0.136 1.391 1.392 multiply_cannon_metrocomm1 4200 15.6 0.013 0.013 1.285 1.375 jit_kernel_multiply 13 15.1 1.224 1.362 1.224 1.362 integrate_v_core_rspace 11 7.9 0.152 0.153 1.328 1.330 cp_fm_cholesky_invert 13 10.8 1.275 1.275 1.275 1.275 dbcsr_dot 1134 12.2 1.173 1.183 1.262 1.269 mp_sum_d 3883 11.6 1.216 1.253 1.216 1.253 mp_sum_l 6329 13.5 0.850 1.246 0.850 1.246 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.141 1.155 calculate_first_density_matrix 1 7.0 0.000 0.000 1.132 1.132 pw_scale 585 11.9 1.100 1.106 1.100 1.106 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1011.491, 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=353.44899999999996, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=250.409, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=123.053, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=121.575, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.656, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=74.349, 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 0.023 0.026 104.871 104.871 qs_energies 1 2.0 0.000 0.000 104.521 104.521 mp2_main 1 3.0 0.000 0.000 96.428 96.429 mp2_gpw_main 1 4.0 0.000 0.000 94.798 94.799 rpa_ri_compute_en 1 5.0 0.000 0.000 87.749 87.749 rpa_num_int 1 6.0 0.001 0.001 87.740 87.741 dbt_total 2336 9.6 0.021 0.021 70.020 70.021 compute_mat_P_omega 1 7.0 0.002 0.002 69.662 69.662 compute_mat_P_omega_contract 10 8.0 5.232 5.253 69.346 69.354 dbt_contract 787 11.0 0.049 0.050 46.177 46.182 dbt_tas_total 1149 12.2 0.142 0.144 36.068 36.068 dbt_tas_multiply 807 12.1 0.003 0.003 35.362 35.363 dbt_tas_dbm 807 14.1 0.006 0.006 27.655 27.655 dbm_multiply 807 16.1 26.382 26.747 26.382 26.747 dbt_copy 1107 10.7 0.067 0.067 24.125 24.326 compute_mat_P_omega_calc_M_occ 250 9.0 5.216 5.259 24.241 24.241 dbt_tas_mm_1N 524 15.1 0.003 0.003 17.982 18.388 dbt_reshape 594 11.8 6.592 6.759 16.098 16.174 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.314 15.314 compute_QP_energies 1 7.0 0.000 0.000 12.083 12.083 compute_self_energy_cubic_gw 1 8.0 0.117 0.118 12.082 12.082 dbt_tas_reserve_blocks_index 3266 14.3 0.646 0.646 10.361 10.661 dbm_reserve_blocks 3634 15.3 10.005 10.303 10.005 10.303 dbt_crop 1042 12.0 6.538 6.646 8.791 8.971 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.851 8.851 dbt_reserve_blocks_index 2347 13.0 0.318 0.318 8.534 8.798 dbt_reserve_blocks_index_array 2289 12.1 0.011 0.011 8.334 8.612 mp_waitall_2 2656 15.9 7.683 7.717 7.683 7.717 dbt_tas_mm_2 251 15.0 0.003 0.003 7.538 7.538 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 7.040 7.040 dbt_communicate_buffer 594 12.8 0.013 0.013 6.968 7.004 scf_env_do_scf 1 3.0 0.000 0.000 6.642 6.642 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.642 6.642 contract_cubic_gw 21 9.0 0.000 0.000 5.735 5.735 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.611 5.627 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.375 5.386 dbt_tas_copy 511 11.5 2.573 2.627 4.541 4.629 dbcsr_multiply_generic 30 8.1 0.002 0.003 4.405 4.447 multiply_cannon 30 9.1 0.005 0.005 4.209 4.249 multiply_cannon_loop 30 10.1 0.004 0.004 4.155 4.196 fft_wrap_pw1pw2 301 10.2 0.005 0.005 3.968 3.971 multiply_cannon_multrec 60 11.1 0.245 0.250 3.605 3.608 mp_sync 8688 11.6 2.553 3.304 2.553 3.304 qs_scf_new_mos 17 5.0 0.000 0.001 3.082 3.118 dbcsr_mm_accdrv_process 328 12.3 0.020 0.020 3.082 3.083 jit_kernel_multiply 17 11.6 3.055 3.056 3.055 3.056 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 3.038 3.038 qs_ks_update_qs_env 17 5.0 0.000 0.000 3.008 3.009 rebuild_ks_matrix 17 6.0 0.000 0.000 3.001 3.002 pw_gpu_r3dc1d_3d_ps 143 11.8 0.203 0.204 2.816 2.820 trace_sigma_gw 21 9.0 0.376 0.389 2.723 2.723 get_2c_integrals 1 6.0 0.000 0.000 2.708 2.709 convert_to_new_pgrid 2421 14.1 0.036 0.036 2.425 2.429 dbm_copy 1614 15.1 2.389 2.394 2.389 2.394 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.213 0.213 2.229 2.345 build_3c_integrals 5 6.0 1.452 1.501 2.094 2.210 dbt_split_copyback 70 10.6 0.866 0.870 2.166 2.181 fft_wrap_pw1pw2_50 192 11.6 0.001 0.001 2.178 2.180 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=104.871, 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=47.67099999999999, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=26.382, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.005, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=7.683, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=6.592, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.538, 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 0.029 200.768 200.768 qs_forces 1 2.0 0.000 0.000 200.258 200.258 rebuild_ks_matrix 7 6.6 0.000 0.000 195.186 195.186 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 195.186 195.186 hfx_ks_matrix 7 8.6 0.000 0.000 191.182 191.183 dbt_total 849 11.0 0.009 0.010 142.602 142.602 hfx_ri_update_ks 7 9.6 0.000 0.000 105.998 105.998 hfx_ri_update_ks_Pmat 7 10.6 21.518 21.542 105.993 105.993 qs_energies 1 3.0 0.000 0.000 102.395 102.396 scf_env_do_scf 1 4.0 0.000 0.000 99.450 99.450 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 97.823 97.823 qs_ks_update_qs_env 8 6.0 0.000 0.000 97.370 97.370 hfx_ri_update_forces 1 7.0 1.039 1.042 85.182 85.183 dbt_contract 207 12.4 0.052 0.052 81.532 81.532 dbt_tas_total 369 13.4 0.080 0.082 67.409 67.409 dbt_tas_multiply 216 13.5 0.001 0.001 64.521 64.521 dbt_copy 423 11.8 0.046 0.046 56.032 56.140 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 53.467 53.467 dbt_tas_dbm 216 15.5 0.002 0.002 50.274 50.274 hfx_ri_forces_Pmat_3c 1 8.0 3.608 3.632 49.263 49.307 dbm_multiply 216 17.5 47.141 47.233 47.141 47.233 init_scf_loop 2 5.0 0.000 0.000 45.982 45.982 dbt_reshape 175 13.2 18.894 19.037 42.990 43.418 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 29.910 29.910 precalc_derivatives 1 8.0 1.871 1.881 29.401 29.403 mp_waitall_2 1022 16.5 22.424 22.442 22.424 22.442 dbt_tas_mm_2 91 16.5 0.001 0.001 20.635 20.635 dbt_communicate_buffer 175 14.2 0.005 0.005 18.381 18.390 dbt_tas_reserve_blocks_index 1323 15.4 1.659 1.667 17.808 18.024 dbm_reserve_blocks 1491 16.3 16.798 17.022 16.798 17.022 dbt_crop 372 13.7 12.952 12.961 16.772 16.867 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 16.137 16.137 build_3c_derivatives 3 9.0 2.706 2.949 16.068 16.071 dbt_tas_mm_3T 77 17.1 0.000 0.001 15.629 15.963 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 15.523 15.523 dbt_reserve_blocks_index 889 14.5 0.626 0.638 14.656 14.765 dbt_reserve_blocks_index_array 859 13.5 0.008 0.008 14.365 14.468 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 14.217 14.217 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.324 11.480 dbt_tas_copy 248 12.5 4.178 4.265 7.716 8.108 mp_sync 2901 12.8 7.083 7.382 7.083 7.382 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.387 5.387 dbt_tas_replicate 168 15.1 2.434 2.442 5.312 5.323 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.645 4.657 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.665 1.671 4.402 4.408 fft_wrap_pw1pw2 141 10.9 0.003 0.003 4.136 4.141 dbt_tas_communicate_buffer 336 16.2 0.006 0.006 4.062 4.071 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=200.768, 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=73.99300000000001, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=47.141, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=22.424, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=21.518, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=18.894, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=16.798, yerr=0.0 Running RI-MP2_ammonia.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-MP2_ammonia_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.014 105.093 105.093 qs_energies 1 2.0 0.000 0.000 104.865 104.865 mp2_main 1 3.0 0.000 0.000 96.876 96.876 mp2_gpw_main 1 4.0 0.001 0.002 96.455 96.455 mp2_ri_gpw_compute_in 1 5.0 0.549 0.551 52.545 52.572 mp2_ri_gpw_compute_in_loop 1 6.0 0.014 0.014 44.335 44.360 mp2_ri_gpw_compute_en 1 5.0 0.097 0.097 43.845 43.871 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.886 12.935 41.188 41.188 dbcsr_multiply_generic 2666 8.0 0.167 0.167 23.738 23.965 ao_to_mo_and_store_B_mult_1 1328 7.0 0.016 0.017 22.784 23.011 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.724 0.733 16.332 16.363 mp2_eri_3c_integrate_gpw 1328 7.0 0.019 0.019 15.814 16.005 local_gemm 1040 8.0 15.608 15.629 15.608 15.629 make_m2s 5332 9.0 0.060 0.061 13.552 13.626 make_images 5332 10.0 2.346 2.355 13.356 13.431 multiply_cannon 2666 9.0 0.437 0.438 9.496 9.793 hybrid_alltoall_any 6683 11.6 9.074 9.135 9.357 9.414 make_images_data 5332 11.0 0.074 0.076 9.275 9.338 multiply_cannon_loop 2666 10.0 0.211 0.214 8.222 8.449 fft_wrap_pw1pw2 26668 10.4 0.150 0.152 8.130 8.269 integrate_v_rspace 1338 8.0 1.089 1.090 7.818 7.831 get_2c_integrals 1 6.0 0.004 0.004 7.649 7.661 compute_2c_integrals 1 7.0 0.007 0.008 7.067 7.067 collocate_function 1328 8.0 4.964 5.030 6.896 7.057 compute_2c_integrals_loop_lm 1 8.0 0.014 0.023 6.822 6.894 mp2_eri_2c_integrate_gpw 1 9.0 2.099 2.128 6.808 6.871 scf_env_do_scf 1 3.0 0.000 0.000 6.472 6.473 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.471 6.473 mp2_ri_gpw_compute_en_comm 221 7.0 1.026 1.035 5.764 5.906 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.652 3.667 5.494 5.500 grid_integrate_task_list 1338 9.0 5.402 5.403 5.402 5.403 mp2_ri_gpw_compute_en_ener 1040 7.0 5.015 5.049 5.015 5.049 qs_scf_new_mos 10 5.0 0.000 0.000 4.776 4.777 fft_wrap_pw1pw2_20 10647 11.4 0.023 0.023 4.429 4.579 multiply_cannon_multrec 2676 11.0 1.932 2.146 4.067 4.336 mp_sendrecv_dm3 442 8.0 3.686 3.842 3.686 3.842 pw_gpu_r3dc1d_3d 13282 12.2 3.619 3.722 3.619 3.722 eigensolver 11 5.8 0.002 0.002 3.410 3.412 potential_pw2rs 2666 10.0 0.103 0.104 2.658 2.729 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.698 2.699 cp_fm_diag_elpa_base 11 7.8 2.603 2.624 2.696 2.696 pw_gpu_c1dr3d_3d 13280 12.7 2.637 2.672 2.637 2.672 fft_wrap_pw1pw2_10 15957 11.5 0.021 0.021 2.327 2.338 fill_local_i_aL 884 7.5 2.242 2.294 2.242 2.294 copy_dbcsr_to_fm 1351 8.0 0.034 0.035 2.285 2.292 collocate_single_gaussian 1328 10.0 0.099 0.100 2.253 2.281 replicate_iaK_2intgroup 1 6.0 2.120 2.121 2.260 2.260 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.131 2.202 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=105.093, yerr=0.0 Plot: name="RI-MP2_ammonia_timings_6cpu_1gpu", title="Timings of RI-MP2_ammonia with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="rest", label="rest", y=57.108000000000004, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=15.608, 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=12.886, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=9.074, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.402, 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=5.015, 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 0.080 0.081 210.819 210.819 qs_energies 1 2.0 0.000 0.000 209.649 209.650 scf_env_do_scf 1 3.0 0.000 0.000 194.010 194.010 scf_env_do_scf_inner_loop 15 4.0 0.002 0.002 194.010 194.010 qs_ks_update_qs_env 15 5.0 0.000 0.000 106.805 106.849 rebuild_ks_matrix 15 6.0 0.000 0.000 106.595 106.639 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 106.595 106.639 qs_vxc_create 15 8.0 0.000 0.001 64.133 64.168 fft_wrap_pw1pw2 1086 10.0 0.030 0.030 57.117 57.899 qs_scf_new_mos 15 5.0 0.000 0.000 55.905 55.954 calculate_dispersion_nonloc 15 9.0 11.743 12.310 55.527 55.559 eigensolver 15 6.0 0.002 0.002 46.181 46.228 sum_up_and_integrate 15 8.0 0.001 0.001 40.894 40.906 integrate_v_rspace 15 9.0 0.048 0.048 40.868 40.880 grid_integrate_task_list 15 10.0 33.911 33.955 33.911 33.955 fft_wrap_pw1pw2_150 765 11.0 0.005 0.005 29.716 30.484 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.670 29.670 calculate_rho_elec 16 6.0 0.183 0.184 29.670 29.670 pw_gpu_c1dr3d_3d_ps 585 12.1 5.635 5.685 28.954 28.970 pw_gpu_r3dc1d_3d_ps 501 11.9 4.727 4.743 28.127 28.925 cp_fm_diag_elpa 15 7.0 0.000 0.000 27.673 27.678 cp_fm_diag_elpa_base 15 8.0 25.805 26.372 27.666 27.666 grid_collocate_task_list 16 7.0 17.307 17.324 17.307 17.324 cp_fm_cholesky_restore 45 7.0 16.554 17.279 16.554 17.279 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 14.348 14.377 density_rs2pw 16 7.0 0.002 0.002 12.174 12.191 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 11.256 11.256 mp_alltoall_z22v 1086 14.0 10.117 10.915 10.117 10.915 vdW_energy 15 10.0 9.552 9.583 9.552 9.583 pw_gpu_ffc 585 13.1 9.018 9.059 9.018 9.059 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.582 8.640 xc_vxc_pw_create 15 9.0 0.184 0.184 8.606 8.608 pw_gpu_cff 501 12.9 8.398 8.411 8.398 8.411 pw_gpu_sf 585 13.1 6.920 6.949 6.920 6.949 potential_pw2rs 15 10.0 0.007 0.007 6.909 6.942 copy_dbcsr_to_fm 16 5.9 0.001 0.001 6.779 6.856 yz_to_x 501 12.9 0.890 0.893 5.983 6.753 pw_gpu_fg 501 12.9 6.609 6.617 6.609 6.617 x_to_yz 585 13.1 1.101 1.103 6.124 6.153 dbcsr_complete_redistribute 46 8.3 1.707 1.709 5.697 5.753 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.727 5.733 xc_pw_derive 90 11.0 0.001 0.001 5.093 5.113 cp_fm_uplo_to_full 30 8.0 3.812 5.050 3.812 5.050 xc_rho_set_and_dset_create 15 10.0 0.135 0.139 4.993 5.002 build_core_ppnl 1 5.0 4.839 4.847 4.839 4.847 gspace_mixing 14 5.0 0.132 0.132 4.263 4.263 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=210.819, 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=105.499, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.911, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=25.805, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.307, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=16.554, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=11.743, 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 2.205 2.343 163.098 163.098 qs_energies 1 2.0 0.000 0.000 160.638 160.639 ls_scf 1 3.0 0.000 0.000 153.536 153.536 ls_scf_main 1 4.0 0.001 0.001 141.968 141.972 density_matrix_trs4 5 5.0 0.003 0.004 112.670 112.713 dbcsr_multiply_generic 95 6.2 0.169 0.170 97.135 97.166 multiply_cannon 95 7.2 1.890 2.360 68.739 68.757 multiply_cannon_loop 95 8.2 0.173 0.174 57.686 57.754 multiply_cannon_multrec 190 9.2 44.270 44.317 49.555 49.615 ls_scf_dm_to_ks 5 5.0 0.000 0.000 27.346 27.350 make_m2s 190 7.2 0.015 0.015 24.111 24.192 make_images 190 8.2 5.528 5.632 23.564 23.643 matrix_ls_to_qs 5 6.0 0.000 0.000 17.859 17.904 dbcsr_complete_redistribute 11 7.5 10.850 10.953 15.308 15.395 matrix_decluster 5 7.0 0.000 0.000 13.931 13.993 arnoldi_extremal 6 6.2 0.000 0.000 12.018 12.019 arnoldi_normal_ev 6 7.2 0.005 0.005 12.018 12.018 build_subspace 12 8.2 0.032 0.033 11.775 11.775 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.378 11.419 dbcsr_matrix_vector_mult 310 9.0 0.073 0.074 10.508 10.981 rebuild_ks_matrix 6 7.2 0.000 0.000 10.822 10.826 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.822 10.826 build_dftb_coulomb 6 9.2 0.808 0.808 10.515 10.519 dbcsr_matrix_vector_mult_local 310 10.0 9.998 10.470 10.002 10.474 ls_scf_init_scf 1 4.0 0.000 0.000 9.883 9.884 make_images_data 190 9.2 0.006 0.006 9.558 9.626 tb_ewald_overlap 6 10.2 9.239 9.385 9.239 9.385 hybrid_alltoall_any 201 10.0 6.480 6.509 9.151 9.229 ls_scf_init_matrix_S 1 5.0 0.000 0.000 7.951 7.953 dbcsr_finalize 277 7.6 0.090 0.094 7.462 7.581 calculate_norms 380 9.2 7.431 7.484 7.431 7.484 matrix_sqrt_Newton_Schulz 1 6.0 0.001 0.001 7.247 7.248 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.042 7.042 dbcsr_merge_all 247 8.6 1.266 1.341 6.854 6.949 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.423 6.498 build_neighbor_lists_sab_tbe 1 5.0 6.229 6.292 6.229 6.292 setup_rec_index_2d 190 8.2 4.979 4.980 4.979 4.980 dbcsr_copy 443 8.0 0.955 0.967 4.895 4.900 dbcsr_special_finalize 285 9.2 0.005 0.005 4.709 4.716 dbcsr_data_new 3509 9.3 4.144 4.707 4.144 4.707 dbcsr_dot 66 6.3 3.858 3.888 4.372 4.549 dbcsr_sort_indices 643 10.1 4.485 4.485 4.485 4.485 dbcsr_add_d 130 6.0 0.001 0.001 4.209 4.287 dbcsr_add_anytype 130 7.0 1.862 1.863 4.208 4.286 dbcsr_mm_accdrv_process 8119 10.0 0.449 0.504 4.247 4.251 dbcsr_copy_into_existing 5 8.0 3.927 3.944 3.928 3.945 dbcsr_mm_accdrv_process_sort 8119 11.0 3.738 3.747 3.738 3.747 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.188 3.658 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.187 3.658 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.158 3.628 dbcsr_mm_accdrv_init 95 11.2 0.202 0.292 3.158 3.628 tree_to_linear_d 11 10.5 3.594 3.598 3.594 3.598 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=163.098, 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=81.31000000000002, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=44.27, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=10.85, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=9.998, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.239, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.431, 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 49.034 49.034 lib_test 1 2.0 0.000 0.000 49.001 49.002 dbcsr_run_tests 3 3.0 0.000 0.001 49.000 49.000 test_multiplies_multiproc 3 4.0 0.001 0.001 37.793 38.138 dbcsr_multiply_generic 9 5.0 0.002 0.002 29.078 29.079 multiply_cannon 9 6.0 0.018 0.018 19.073 19.618 multiply_cannon_loop 9 7.0 0.003 0.003 17.674 18.107 multiply_cannon_multrec 18 8.0 9.430 9.788 16.322 16.739 dbcsr_make_random_matrix 9 4.0 7.861 8.200 11.076 11.421 dbcsr_finalize 27 5.7 0.001 0.001 7.324 7.343 dbcsr_merge_all 18 6.5 3.626 3.634 7.211 7.227 dbcsr_mm_accdrv_process 8199 9.0 1.254 1.538 6.677 6.733 dbcsr_redistribute 9 5.0 3.559 3.562 5.970 5.973 make_m2s 18 6.0 0.001 0.001 5.087 5.097 make_images 18 7.0 0.347 0.347 5.052 5.061 dbcsr_mm_accdrv_process_sort 8199 10.0 4.595 4.597 4.595 4.597 make_images_data 18 8.0 0.001 0.001 3.010 3.024 hybrid_alltoall_any 18 9.0 2.479 2.487 2.969 2.983 mp_alltoall_d11v 27 6.0 2.137 2.137 2.137 2.137 tree_to_linear_d 9 7.0 1.843 1.846 1.843 1.846 dbcsr_data_copy_aa2 18 7.5 1.612 1.616 1.612 1.616 dbcsr_data_release 507 7.7 1.352 1.353 1.352 1.353 dbcsr_data_new 354 7.4 1.141 1.259 1.141 1.259 jit_kernel_multiply 6 10.0 0.828 1.166 0.828 1.166 mp_sum_l 61 4.9 0.570 1.112 0.570 1.112 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.570 1.111 dbcsr_checksum 6 5.0 0.983 0.992 0.992 0.992 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=49.034, yerr=0.0 Plot: name="dbcsr_timings_6cpu_1gpu", title="Timings of dbcsr with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="rest", label="rest", y=19.963, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.43, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.861, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.595, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.626, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.559, 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 0.049 210.997 210.997 qs_mol_dyn_low 1 2.0 0.004 0.004 209.375 209.415 qs_forces 6 3.8 0.001 0.001 131.788 131.788 qs_energies 6 4.8 0.001 0.001 124.430 124.430 scf_env_do_scf 6 5.8 0.000 0.000 115.300 115.300 scf_env_do_scf_inner_loop 113 6.2 0.006 0.008 108.158 108.158 velocity_verlet 5 3.0 0.003 0.003 99.643 99.692 rebuild_ks_matrix 119 8.1 0.001 0.001 89.256 89.258 qs_ks_build_kohn_sham_matrix 119 9.1 0.022 0.022 89.256 89.257 qs_ks_update_qs_env 119 7.3 0.001 0.002 84.199 84.201 fft_wrap_pw1pw2 2059 12.4 0.044 0.045 72.849 72.862 fft_wrap_pw1pw2_150 1321 13.9 0.010 0.010 68.719 68.745 qs_vxc_create 119 10.1 0.002 0.002 56.280 56.281 xc_vxc_pw_create 119 11.1 1.528 1.530 56.278 56.279 qmmm_el_coupling 6 3.8 0.000 0.000 40.455 40.475 qmmm_elec_with_gaussian 6 4.8 0.037 0.037 40.449 40.469 xc_pw_derive 714 13.1 0.010 0.010 39.354 39.387 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 38.574 38.609 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.602 10.607 37.861 37.900 pw_gpu_r3dc1d_3d_ps 964 14.0 9.622 9.637 34.931 34.958 qmmm_forces 6 3.8 0.002 0.002 33.899 33.899 qmmm_elec_gaussian_low_G 6 6.8 33.580 33.660 33.580 33.660 qmmm_forces_with_gaussian 6 4.8 0.049 0.049 33.139 33.531 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 31.712 32.118 xc_rho_set_and_dset_create 119 12.1 2.440 2.444 28.155 28.160 qmmm_forces_gaussian_low_G 6 6.8 26.535 26.902 26.535 26.902 xc_pw_divergence 119 12.1 0.006 0.006 26.186 26.188 qs_rho_update_rho_low 119 7.3 0.001 0.001 24.368 24.602 calculate_rho_elec 119 8.3 1.100 1.100 24.367 24.601 density_rs2pw 119 9.3 0.008 0.008 18.145 18.384 mp_alltoall_z22v 2059 16.4 17.908 18.010 17.908 18.010 sum_up_and_integrate 119 10.1 0.005 0.005 16.306 16.307 integrate_v_rspace 119 11.1 0.020 0.021 16.115 16.115 x_to_yz 1095 15.8 2.447 2.456 12.219 12.304 dbcsr_multiply_generic 2598 12.3 0.102 0.102 11.081 11.270 potential_pw2rs 119 12.1 0.035 0.035 10.379 10.379 yz_to_x 964 15.0 1.863 1.872 9.998 10.035 multiply_cannon 2598 13.3 0.229 0.229 9.404 9.691 qs_ks_ddapc 119 10.1 0.002 0.003 9.315 9.316 multiply_cannon_loop 2598 14.3 0.269 0.272 8.898 9.178 pw_gpu_sf 1095 15.8 8.580 8.601 8.580 8.601 pw_gpu_fg 964 15.0 7.551 7.636 7.551 7.636 init_scf_loop 6 6.8 0.000 0.000 7.139 7.139 qs_scf_new_mos 113 7.2 0.001 0.001 7.116 7.117 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.115 7.116 ot_scf_mini 113 9.2 0.002 0.002 6.826 6.828 multiply_cannon_multrec 5196 15.3 3.120 3.158 6.549 6.559 pw_gpu_ffc 1095 15.8 6.441 6.461 6.441 6.461 grid_integrate_task_list 119 12.1 5.715 5.716 5.715 5.716 init_scf_run 6 5.8 0.000 0.000 5.305 5.306 scf_env_initial_rho_setup 6 6.8 0.000 0.000 5.305 5.305 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.177 5.216 qmmm_forces_with_gaussian_LG 6 7.8 5.177 5.216 5.177 5.216 xc_functional_eval 238 13.1 0.003 0.003 5.196 5.206 grid_collocate_task_list 119 9.3 5.091 5.107 5.091 5.107 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.089 5.089 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 4.993 5.038 qmmm_elec_with_gaussian_LG 6 7.8 4.993 5.038 4.993 5.038 pw_gpu_cff 964 15.0 4.967 4.998 4.967 4.998 pw_poisson_solve 125 9.9 0.003 0.003 4.949 4.951 ot_mini 113 10.2 0.001 0.001 4.704 4.705 pw_derive 1089 13.4 4.261 4.286 4.261 4.286 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=210.997, 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=112.75000000000001, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=33.58, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=26.535, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=17.908, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.602, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.622, yerr=0.0 Summary: Performance test took 41 minutes. Status: OK ---> Removed intermediate container 5f772e5891ab ---> 2cb43b0ea41d Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 72d42f17ba06 ---> Removed intermediate container 72d42f17ba06 ---> 8220f5afa67f Step 47/47 : ENTRYPOINT [] ---> Running in 499202fa8df7 ---> Removed intermediate container 499202fa8df7 ---> cb75a1cce18f [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built cb75a1cce18f 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: 2026-09-05 07:11:04+00:00