StartDate: 2026-09-08 06:06:51+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 4dc521314710d0daaaf6c613eef2b952466566c4 CommitTime: 2026-09-08 02:00:40 +0800 CommitAuthor: s8ga CommitSubject: QS: Unify k-point operator service (#5974) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=4dc521314710d0daaaf6c613eef2b952466566c4 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 2cd52cbb1ebe: Waiting 6cb9b761b877: Pulling fs layer 15a17189b2df: Waiting 6e8af4fd0a07: Waiting 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: 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: Verifying Checksum 7f7602a82106: Download complete 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 ---> 7b4da9f4b827 Step 35/47 : COPY ./data ./data ---> a83fab77f063 Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> 55b36e3ccbb3 Step 37/47 : COPY ./cmake ./cmake ---> f6af237f7e58 Step 38/47 : COPY ./CMakeLists.txt . ---> 2e8b404e05c2 Step 39/47 : COPY ./CMakePresets.json . ---> eb902029cab7 Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 8693cad7a24b Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in fbabde376172 ==================== 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 (14.0s) -- Generating done (0.7s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container fbabde376172 ---> bdd46697054c Step 42/47 : COPY ./benchmarks ./benchmarks ---> 201086f87579 Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> 524a882f9132 Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> b596e004994e Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in ef39973d6080 ============== 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 0.030 0.032 102.709 102.709 qs_mol_dyn_low 1 2.0 0.004 0.005 102.281 102.284 qs_forces 11 3.9 0.002 0.002 102.229 102.229 qs_energies 11 4.9 0.001 0.001 90.741 90.744 scf_env_do_scf 11 5.9 0.001 0.001 75.167 75.167 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 64.097 64.097 velocity_verlet 10 3.0 0.002 0.002 63.516 63.535 rebuild_ks_matrix 119 8.3 0.001 0.001 27.683 27.683 qs_ks_build_kohn_sham_matrix 119 9.3 0.022 0.022 27.682 27.682 dbcsr_multiply_generic 2286 12.5 0.153 0.154 25.782 25.866 qs_ks_update_qs_env 119 7.6 0.001 0.002 25.693 25.694 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.180 22.200 calculate_rho_elec 119 8.7 0.898 0.904 22.180 22.199 qs_scf_new_mos 108 7.5 0.001 0.001 21.290 21.294 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.289 21.293 ot_scf_mini 108 9.5 0.003 0.003 19.326 19.327 fft_wrap_pw1pw2 1201 11.6 0.023 0.024 16.896 16.920 sum_up_and_integrate 119 10.3 0.004 0.004 14.541 14.626 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.548 14.579 integrate_v_rspace 119 11.3 0.363 0.366 14.444 14.530 multiply_cannon 2286 13.5 0.350 0.357 12.885 12.906 multiply_cannon_loop 2286 14.5 0.273 0.275 11.742 11.746 make_m2s 4572 13.5 0.046 0.048 11.179 11.212 ot_mini 108 10.5 0.001 0.001 11.155 11.156 density_rs2pw 119 9.7 0.008 0.008 10.961 11.085 make_images 4572 14.5 1.176 1.189 10.996 11.028 init_scf_loop 11 6.9 0.000 0.001 10.985 10.985 grid_collocate_task_list 119 9.7 10.290 10.379 10.290 10.379 pw_gpu_r3dc1d_3d_ps 606 13.1 2.368 2.392 8.633 8.634 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.232 8.355 pw_gpu_c1dr3d_3d_ps 595 14.2 2.253 2.281 8.234 8.256 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.929 7.929 grid_integrate_task_list 119 12.3 7.554 7.641 7.554 7.641 prepare_preconditioner 11 7.9 0.000 0.000 7.590 7.597 make_preconditioner 11 8.9 0.000 0.000 7.590 7.597 init_scf_run 11 5.9 0.000 0.000 6.962 6.962 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.962 6.962 qs_ot_get_derivative 108 11.5 0.002 0.002 6.763 6.763 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.400 6.661 hybrid_alltoall_any 4725 16.4 4.860 4.908 6.616 6.637 make_images_data 4572 15.5 0.059 0.059 6.524 6.547 potential_pw2rs 119 12.3 0.037 0.038 6.527 6.528 multiply_cannon_multrec 4572 15.5 2.033 2.068 6.309 6.334 mp_alltoall_z22v 1201 15.6 4.392 4.483 4.392 4.483 ot_diis_step 108 11.5 0.006 0.006 4.369 4.369 build_core_ppl_forces 11 5.9 4.170 4.249 4.170 4.249 wfi_extrapolate 11 7.9 0.002 0.002 4.114 4.114 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.072 4.097 dbcsr_mm_accdrv_process 9594 16.2 0.913 0.917 3.892 3.896 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.786 3.787 apply_single 119 13.6 0.001 0.001 3.785 3.787 mp_waitall_1 64495 16.9 3.687 3.719 3.687 3.719 dbcsr_complete_redistribute 329 12.2 1.288 1.300 3.420 3.691 qs_ot_get_p 119 10.4 0.001 0.001 3.589 3.592 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.492 3.528 calculate_dm_sparse 119 9.5 0.001 0.001 3.385 3.389 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.127 3.128 multiply_cannon_sync_h2d 4572 15.5 3.030 3.060 3.030 3.060 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.794 2.795 transfer_rs2pw 487 10.6 0.008 0.009 2.634 2.769 pw_poisson_solve 119 10.3 0.003 0.003 2.754 2.760 yz_to_x 606 14.1 0.471 0.476 2.703 2.746 x_to_yz 595 15.2 0.526 0.530 2.685 2.723 qs_create_task_list 11 7.9 0.000 0.000 2.621 2.682 generate_qs_task_list 11 8.9 1.181 1.193 2.621 2.682 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.625 2.636 cp_fm_cholesky_invert 11 10.9 2.402 2.402 2.402 2.402 calculate_first_density_matrix 1 7.0 0.000 0.000 2.387 2.388 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.374 2.376 jit_kernel_multiply 11 15.5 2.353 2.356 2.353 2.356 transfer_rs2pw_140 130 11.5 1.551 1.572 2.182 2.329 qs_ot_p2m_diag 50 11.0 0.089 0.090 2.326 2.328 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.257 2.257 pw_gpu_fg 606 14.1 2.154 2.162 2.154 2.162 build_core_ppl 11 7.9 2.094 2.119 2.094 2.119 dbcsr_special_finalize 6858 15.5 0.041 0.042 2.071 2.078 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=102.709, 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=71.44300000000001, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.29, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.554, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.86, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.392, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.17, 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 0.031 0.034 95.430 95.430 qs_mol_dyn_low 1 2.0 0.005 0.005 94.930 94.933 qs_forces 11 3.9 0.002 0.002 94.878 94.878 qs_energies 11 4.9 0.001 0.001 83.337 83.338 scf_env_do_scf 11 5.9 0.001 0.001 66.982 66.982 velocity_verlet 10 3.0 0.002 0.002 59.635 59.653 scf_env_do_scf_inner_loop 96 6.5 0.005 0.008 55.809 55.809 rebuild_ks_matrix 107 8.3 0.001 0.001 25.537 25.539 qs_ks_build_kohn_sham_matrix 107 9.3 0.020 0.020 25.536 25.538 dbcsr_multiply_generic 1966 12.4 0.138 0.141 23.856 23.901 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.402 23.405 qs_scf_new_mos 96 7.5 0.001 0.001 19.388 19.393 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.387 19.392 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.858 17.871 calculate_rho_elec 107 8.7 0.818 0.826 17.857 17.870 ot_scf_mini 96 9.5 0.003 0.003 17.615 17.619 fft_wrap_pw1pw2 1081 11.6 0.021 0.021 15.473 15.527 sum_up_and_integrate 107 10.3 0.004 0.004 13.594 13.628 integrate_v_rspace 107 11.3 0.333 0.337 13.504 13.538 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.314 13.373 multiply_cannon 1966 13.4 0.318 0.322 12.070 12.075 multiply_cannon_loop 1966 14.4 0.240 0.245 11.084 11.094 init_scf_loop 11 6.9 0.000 0.000 11.086 11.087 make_m2s 3932 13.4 0.041 0.041 10.245 10.277 ot_mini 96 10.5 0.001 0.001 10.242 10.242 density_rs2pw 107 9.7 0.007 0.008 10.054 10.175 make_images 3932 14.4 1.072 1.083 10.080 10.110 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.933 8.933 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.251 8.364 pw_gpu_r3dc1d_3d_ps 546 13.1 2.160 2.195 7.934 7.940 prepare_preconditioner 11 7.9 0.000 0.000 7.692 7.709 make_preconditioner 11 8.9 0.000 0.000 7.692 7.709 pw_gpu_c1dr3d_3d_ps 535 14.2 2.044 2.080 7.511 7.558 grid_integrate_task_list 107 12.3 7.193 7.230 7.193 7.230 grid_collocate_task_list 107 9.7 6.948 7.032 6.948 7.032 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.508 6.773 init_scf_run 11 5.9 0.000 0.000 6.748 6.748 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.747 6.747 qs_ot_get_derivative 96 11.5 0.002 0.002 6.326 6.329 multiply_cannon_multrec 3932 15.4 1.810 1.877 6.127 6.164 hybrid_alltoall_any 4079 16.3 4.438 4.478 6.118 6.121 make_images_data 3932 15.4 0.051 0.052 5.980 5.995 potential_pw2rs 107 12.3 0.034 0.035 5.977 5.978 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.401 4.545 build_core_ppl_forces 11 5.9 4.205 4.300 4.205 4.300 mp_alltoall_z22v 1081 15.6 4.063 4.173 4.063 4.173 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.118 4.166 dbcsr_mm_accdrv_process 8450 16.1 0.801 0.961 3.972 3.992 ot_diis_step 96 11.5 0.005 0.006 3.894 3.894 wfi_extrapolate 11 7.9 0.001 0.001 3.854 3.854 dbcsr_complete_redistribute 317 12.2 1.248 1.309 3.547 3.818 qs_create_task_list 11 7.9 0.000 0.000 3.516 3.616 generate_qs_task_list 11 8.9 1.490 1.493 3.516 3.616 mp_waitall_1 55487 16.8 3.410 3.491 3.410 3.491 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.450 3.451 apply_single 107 13.6 0.001 0.001 3.450 3.451 qs_ot_get_p 107 10.4 0.001 0.001 3.237 3.241 calculate_dm_sparse 107 9.5 0.001 0.001 3.200 3.202 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.168 3.168 multiply_cannon_sync_h2d 3932 15.4 2.757 2.831 2.757 2.831 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.817 2.821 jit_kernel_multiply 12 15.7 2.598 2.769 2.598 2.769 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.745 2.766 transfer_rs2pw 439 10.6 0.008 0.008 2.467 2.612 yz_to_x 546 14.1 0.429 0.433 2.509 2.563 pw_poisson_solve 107 10.3 0.003 0.003 2.507 2.512 x_to_yz 535 15.2 0.474 0.479 2.457 2.504 calculate_first_density_matrix 1 7.0 0.000 0.000 2.460 2.460 cp_fm_cholesky_invert 11 10.9 2.389 2.389 2.389 2.389 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.285 2.285 transfer_rs2pw_140 118 11.5 1.440 1.472 2.049 2.206 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.155 2.173 qs_ot_p2m_diag 44 11.0 0.081 0.082 2.123 2.125 build_core_ppl 11 7.9 2.082 2.116 2.082 2.116 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.091 2.092 build_overlap_matrix_low 22 6.9 1.952 1.954 2.043 2.046 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.767 2.036 build_kinetic_matrix_low 22 6.9 1.901 1.916 2.000 2.016 pw_gpu_fg 546 14.1 1.975 1.989 1.975 1.989 dbcsr_special_finalize 5898 15.4 0.037 0.038 1.915 1.930 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=95.43, yerr=0.0 Plot: name="H2O-64_nonortho_timings_6cpu_1gpu", title="Timings of H2O-64_nonortho with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="rest", label="rest", y=68.583, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.193, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.948, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.438, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.205, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.063, 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 0.047 0.047 247.820 247.820 qs_mol_dyn_low 1 2.0 0.005 0.005 247.047 247.050 qs_forces 11 3.9 0.002 0.002 246.992 246.993 qs_energies 11 4.9 0.001 0.001 214.051 214.051 velocity_verlet 10 3.0 0.002 0.002 194.684 194.703 scf_env_do_scf 11 5.9 0.001 0.002 192.208 192.209 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 167.528 167.528 rebuild_ks_matrix 117 8.5 0.001 0.001 127.064 127.066 qs_ks_build_kohn_sham_matrix 117 9.5 0.022 0.022 127.063 127.065 qs_ks_update_qs_env 120 7.8 0.001 0.001 113.009 113.010 fft_wrap_pw1pw2 2000 12.9 0.047 0.047 70.529 70.588 qs_vxc_create 117 10.5 0.003 0.003 67.590 67.615 xc_vxc_pw_create 117 11.5 1.528 1.542 67.587 67.613 fft_wrap_pw1pw2_200 1298 14.3 0.009 0.009 66.831 66.929 qs_rho_update_rho_low 117 7.9 0.001 0.001 62.108 62.119 calculate_rho_elec 117 8.9 1.295 1.299 62.107 62.119 sum_up_and_integrate 117 10.5 0.005 0.005 44.795 44.800 integrate_v_rspace 117 11.5 0.224 0.226 44.603 44.609 grid_collocate_task_list 117 9.9 42.115 42.215 42.115 42.215 xc_rho_set_and_dset_create 117 12.5 0.939 0.940 39.618 39.671 xc_pw_derive 702 13.5 0.010 0.010 39.281 39.358 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.756 10.764 37.844 37.875 grid_integrate_task_list 117 12.5 33.264 33.288 33.264 33.288 pw_gpu_r3dc1d_3d_ps 947 14.5 9.700 9.844 32.625 32.714 xc_pw_divergence 117 12.5 0.006 0.006 26.005 26.074 init_scf_loop 14 6.8 0.001 0.001 24.614 24.614 mp_alltoall_z22v 2000 16.9 19.083 19.148 19.083 19.148 density_rs2pw 117 9.9 0.009 0.009 18.662 18.772 dbcsr_multiply_generic 2035 12.5 0.146 0.148 18.475 18.501 xc_functional_eval 117 13.5 0.002 0.002 18.153 18.209 pbe_lda_eval 117 14.5 18.152 18.208 18.152 18.208 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 17.946 18.064 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.862 14.863 qs_scf_new_mos 106 7.8 0.001 0.001 13.710 13.718 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.709 13.717 x_to_yz 1053 16.2 2.626 2.638 12.746 12.750 ot_scf_mini 106 9.8 0.003 0.003 12.286 12.289 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 12.150 12.150 potential_pw2rs 117 12.5 0.059 0.060 11.115 11.130 yz_to_x 947 15.5 1.839 1.840 10.802 10.881 multiply_cannon 2035 13.5 0.311 0.312 9.316 9.319 build_core_ppl_forces 11 5.9 9.095 9.233 9.095 9.233 init_scf_run 11 5.9 0.000 0.000 9.196 9.196 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.195 9.196 prepare_preconditioner 14 7.8 0.000 0.000 8.754 8.756 make_preconditioner 14 8.8 0.000 0.000 8.754 8.756 pw_gpu_sf 1053 16.2 8.394 8.410 8.394 8.410 multiply_cannon_loop 2035 14.5 0.248 0.251 8.261 8.274 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.811 7.848 make_m2s 4070 13.5 0.045 0.045 7.634 7.650 make_images 4070 14.5 1.030 1.040 7.448 7.463 pw_gpu_fg 947 15.5 7.434 7.461 7.434 7.461 ot_mini 106 10.8 0.001 0.001 7.429 7.432 wfi_extrapolate 11 7.9 0.002 0.002 7.082 7.082 pw_gpu_ffc 1053 16.2 5.930 5.940 5.930 5.940 build_overlap_matrix_low 22 6.9 5.683 5.699 5.763 5.780 build_kinetic_matrix_low 22 6.9 5.532 5.554 5.622 5.644 pw_poisson_solve 117 10.5 0.003 0.003 4.902 4.908 pw_gpu_cff 947 15.5 4.626 4.628 4.626 4.628 qs_ot_get_derivative 106 11.8 0.002 0.002 4.569 4.570 transfer_rs2pw 479 10.8 0.010 0.010 4.361 4.509 make_full_single_inverse 14 9.8 0.002 0.002 4.383 4.385 multiply_cannon_multrec 4070 15.5 1.779 1.818 4.374 4.378 pw_derive 1053 13.8 4.177 4.178 4.177 4.178 make_images_data 4070 15.5 0.055 0.056 4.000 4.024 hybrid_alltoall_any 4213 16.4 2.786 2.801 3.983 4.006 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.932 3.935 transfer_rs2pw_200 128 11.7 2.601 2.656 3.612 3.775 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.615 3.767 build_core_ppl 11 7.9 3.530 3.569 3.530 3.569 mp_waitall_1 57459 16.9 3.487 3.524 3.487 3.524 transfer_pw2rs 479 13.4 0.006 0.006 3.166 3.169 ot_diis_step 106 11.8 0.006 0.006 2.839 2.839 pw_copy 1755 13.0 2.797 2.801 2.797 2.801 arnoldi_generalized_ev 14 10.8 0.000 0.001 2.745 2.746 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.677 2.723 dbcsr_sym_matrix_vector_mult 1269 12.5 0.038 0.038 2.706 2.708 qs_create_task_list 11 7.9 0.000 0.000 2.581 2.618 generate_qs_task_list 11 8.9 1.431 1.443 2.580 2.617 transfer_pw2rs_200 128 14.1 1.630 1.645 2.538 2.544 gev_build_subspace 23 11.5 0.011 0.011 2.535 2.535 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.408 2.414 apply_single 120 13.8 0.001 0.001 2.408 2.414 dbcsr_complete_redistribute 323 11.8 0.920 0.951 2.213 2.389 dbcsr_mm_accdrv_process 9388 16.2 0.704 0.796 2.332 2.369 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.327 2.349 2.334 2.355 pw_poisson_set 118 11.5 0.005 0.005 2.211 2.217 calculate_dm_sparse 117 9.7 0.001 0.001 2.165 2.171 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 2.040 2.041 qs_ot_get_derivative_taylor 89 12.9 0.003 0.003 2.021 2.023 pw_integral_ab_c1d_c1d_gs 117 11.5 1.872 1.879 1.904 1.905 multiply_cannon_sync_h2d 4070 15.5 1.754 1.812 1.754 1.812 qs_ot_get_p 120 10.5 0.001 0.001 1.767 1.772 pw_axpy 1170 12.0 1.621 1.626 1.621 1.626 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.526 1.528 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.483 1.525 dbcsr_special_finalize 6105 15.5 0.035 0.035 1.494 1.503 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.341 1.492 cp_fm_cholesky_invert 14 10.8 1.427 1.427 1.427 1.427 dbcsr_merge_single_wm 4070 16.5 0.133 0.134 1.380 1.388 multiply_cannon_metrocomm1 4070 15.5 0.012 0.012 1.286 1.348 calculate_rho_core 11 7.9 0.173 0.175 1.300 1.340 mp_sendrecv_dv 479 12.8 1.246 1.338 1.246 1.338 dbcsr_dot 1125 12.2 1.212 1.223 1.300 1.313 calculate_first_density_matrix 1 7.0 0.000 0.000 1.268 1.268 jit_kernel_multiply 12 15.0 1.093 1.154 1.093 1.154 transfer_dbcsr_to_fm 14 10.8 0.001 0.001 0.974 1.008 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.981 0.982 dbcsr_sort_data 4070 17.5 0.963 0.969 0.963 0.969 dbcsr_finalize 4628 13.9 0.062 0.063 0.923 0.951 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.755 0.907 qs_ot_p2m_diag 19 11.0 0.037 0.038 0.843 0.843 dbcsr_merge_all 4098 15.1 0.182 0.183 0.811 0.838 build_core_ppnl_forces 11 5.9 0.826 0.835 0.826 0.835 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.827 0.828 dbcsr_copy 7812 13.3 0.203 0.204 0.825 0.826 grid_create_task_list 11 9.9 0.799 0.815 0.799 0.815 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.807 0.808 calculate_ptrace_kp 234 9.5 0.001 0.001 0.806 0.807 mp_alltoall_d11v 1899 13.8 0.785 0.793 0.785 0.793 cp_fm_cholesky_decompose 28 10.5 0.724 0.758 0.724 0.758 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.715 0.715 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.702 0.703 qs_init_subsys 1 2.0 0.001 0.001 0.681 0.681 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.680 0.680 cp_fm_diag_elpa_base 19 14.0 0.670 0.672 0.680 0.680 cp_fm_uplo_to_full 47 13.4 0.522 0.679 0.522 0.679 qs_env_setup 1 3.0 0.000 0.000 0.673 0.674 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.673 0.674 pw_env_rebuild 1 5.0 0.000 0.000 0.673 0.674 make_images_pack 4070 15.5 0.651 0.653 0.665 0.668 pw_grid_setup 4 6.0 0.000 0.000 0.644 0.645 pw_grid_setup_internal 4 7.0 0.007 0.007 0.633 0.634 transfer_rs2pw_70 117 11.9 0.398 0.399 0.582 0.596 make_basis_sm 14 9.3 0.001 0.001 0.572 0.573 mp_sum_d 3821 11.6 0.455 0.573 0.455 0.573 dbcsr_copy_into_existing 22 7.9 0.564 0.564 0.564 0.564 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.558 0.559 acc_transpose_blocks 4070 15.5 0.023 0.024 0.546 0.556 pw_zero 585 13.0 0.553 0.554 0.553 0.554 dbcsr_mm_accdrv_process_sort 9388 17.2 0.535 0.541 0.535 0.541 pw_grid_sort 4 8.0 0.380 0.382 0.513 0.516 transfer_pw2rs_70 117 14.5 0.315 0.316 0.485 0.488 dbcsr_sort_indices 10929 16.5 0.448 0.451 0.448 0.451 parallel_gemm_fm_cosma 96 8.9 0.426 0.428 0.426 0.428 compute_matrix_w 11 5.9 0.000 0.000 0.410 0.412 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.410 0.412 reorthogonalize_vectors 10 9.0 0.000 0.000 0.402 0.402 dbcsr_data_copy_aa2 2343 15.5 0.389 0.400 0.389 0.400 ot_scf_init 14 7.8 0.002 0.002 0.397 0.397 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.350 0.352 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.225 0.226 0.346 0.348 mp_alltoall_i22 633 13.6 0.207 0.344 0.207 0.344 mp_sum_l 6134 13.5 0.343 0.343 0.343 0.343 distribute_tasks 11 9.9 0.334 0.338 0.334 0.338 dbcsr_desymmetrize_deep 143 11.8 0.089 0.090 0.336 0.337 calculate_ecore_overlap 22 5.9 0.002 0.002 0.181 0.334 dbcsr_add_d 1795 13.1 0.003 0.003 0.330 0.333 integrate_v_core_rspace 11 7.9 0.071 0.072 0.326 0.332 dbcsr_add_anytype 1795 14.1 0.175 0.179 0.326 0.330 setup_rec_index_2d 4070 14.5 0.312 0.312 0.312 0.312 pw_scale 468 12.0 0.303 0.305 0.303 0.305 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.272 0.279 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.263 0.268 pw_multiply_with 117 11.5 0.263 0.264 0.263 0.264 dbcsr_mm_multrec_finalize 2035 17.5 0.023 0.023 0.258 0.263 acc_transpose_blocks_kernels 4070 16.5 0.052 0.054 0.254 0.259 dbcsr_make_untransposed_blocks 2481 13.4 0.242 0.243 0.254 0.255 build_core_ppnl 11 7.9 0.247 0.255 0.247 0.255 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=247.82, 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=124.44999999999999, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.115, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.264, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.083, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=18.152, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.756, yerr=0.0 Running w64SCAN.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/w64SCAN_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.195 0.197 1041.964 1041.965 qs_mol_dyn_low 1 2.0 0.004 0.004 1039.538 1039.541 qs_forces 11 3.9 0.002 0.002 1039.485 1039.485 qs_energies 11 4.9 0.001 0.002 934.842 934.842 scf_env_do_scf 11 5.9 0.001 0.002 895.079 895.080 velocity_verlet 10 3.0 0.002 0.002 828.080 828.098 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 803.556 803.556 rebuild_ks_matrix 117 8.5 0.001 0.001 750.899 750.906 qs_ks_build_kohn_sham_matrix 117 9.5 0.024 0.025 750.898 750.905 qs_ks_update_qs_env 119 7.8 0.001 0.001 661.725 661.733 qs_vxc_create 117 10.5 0.003 0.003 505.013 505.030 xc_vxc_pw_create 117 11.5 4.852 4.858 505.010 505.028 fft_wrap_pw1pw2 3053 12.6 0.074 0.074 445.934 446.160 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 427.797 427.957 xc_rho_set_and_dset_create 117 12.5 6.217 6.225 372.773 372.825 xc_functional_eval 234 13.5 0.004 0.004 266.638 266.673 libxc_spin_unpolarized_eval 234 14.5 266.628 266.663 266.634 266.669 qs_rho_update_rho_low 117 7.9 0.001 0.001 231.990 231.996 calculate_rho_elec 234 8.9 7.186 7.190 231.989 231.994 pw_gpu_c1dr3d_3d_ps 1521 15.1 125.701 125.845 223.862 223.881 pw_gpu_r3dc1d_3d_ps 1532 14.1 127.292 127.409 221.979 222.224 xc_pw_derive 702 13.5 0.012 0.012 191.648 191.743 sum_up_and_integrate 117 10.5 0.008 0.008 189.941 190.402 integrate_v_rspace 234 11.5 0.454 0.455 189.044 189.507 density_rs2pw 234 9.9 0.022 0.023 170.127 170.375 xc_pw_divergence 117 12.5 0.007 0.007 126.070 126.148 potential_pw2rs 234 12.5 0.292 0.294 100.248 100.420 init_scf_loop 13 6.8 0.001 0.001 91.457 91.457 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 89.980 89.980 grid_integrate_task_list 234 12.5 88.341 88.975 88.341 88.975 mp_alltoall_z22v 3053 16.6 75.849 76.093 75.849 76.093 grid_collocate_task_list 234 9.9 54.481 54.716 54.481 54.716 x_to_yz 1521 16.1 9.747 9.779 46.756 46.984 yz_to_x 1532 15.1 7.852 7.864 46.691 46.720 transfer_rs2pw 947 10.9 0.021 0.021 36.818 37.067 transfer_rs2pw_400 245 11.8 26.347 26.503 32.206 32.426 pw_gpu_sf 1521 16.1 31.319 31.365 31.319 31.365 pw_gpu_fg 1532 15.1 30.586 30.661 30.586 30.661 transfer_pw2rs 947 13.5 0.017 0.017 30.380 30.387 transfer_pw2rs_400 245 14.3 21.540 21.596 27.006 27.016 init_scf_run 11 5.9 0.000 0.000 25.205 25.205 scf_env_initial_rho_setup 11 6.9 0.000 0.001 25.205 25.205 wfi_extrapolate 11 7.9 0.002 0.002 21.532 21.532 pw_gpu_ffc 1521 16.1 20.058 20.077 20.058 20.077 dbcsr_multiply_generic 2100 12.6 0.152 0.154 19.368 19.826 pw_poisson_solve 117 10.5 0.004 0.004 18.457 18.463 pw_gpu_cff 1532 15.1 17.251 17.275 17.251 17.275 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.002 14.519 14.645 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.284 14.446 qs_scf_new_mos 106 7.8 0.001 0.001 14.190 14.192 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.189 14.191 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 14.041 14.041 pw_derive 1053 13.8 12.795 12.823 12.795 12.823 ot_scf_mini 106 9.8 0.003 0.003 12.754 12.759 pw_copy 2223 13.1 9.692 9.735 9.692 9.735 multiply_cannon 2100 13.6 0.327 0.331 9.522 9.529 mp_waitall_1 59747 17.0 9.082 9.088 9.082 9.088 pw_integral_ab_c1d_c1d_gs 117 11.5 8.490 8.505 8.797 8.817 prepare_preconditioner 13 7.8 0.000 0.000 8.666 8.668 make_preconditioner 13 8.8 0.000 0.000 8.666 8.668 multiply_cannon_loop 2100 14.6 0.260 0.262 8.438 8.452 make_m2s 4200 13.6 0.045 0.046 7.776 7.782 ot_mini 106 10.8 0.001 0.001 7.742 7.747 make_images 4200 14.6 1.052 1.057 7.586 7.590 mp_sendrecv_dv 947 12.9 7.123 7.529 7.123 7.529 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.196 7.262 pw_poisson_set 118 11.5 0.007 0.007 7.166 7.173 build_core_ppl_forces 11 5.9 6.739 6.891 6.739 6.891 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.455 6.467 pw_axpy 1638 11.7 6.152 6.155 6.152 6.155 calculate_rho_core 11 7.9 0.462 0.463 5.093 5.106 build_overlap_matrix_low 22 6.9 4.966 4.980 5.046 5.060 build_kinetic_matrix_low 22 6.9 4.813 4.860 4.897 4.946 qs_ot_get_derivative 106 11.8 0.002 0.002 4.822 4.828 multiply_cannon_multrec 4200 15.6 1.813 1.821 4.464 4.477 make_full_single_inverse 13 9.8 0.002 0.002 4.323 4.323 hybrid_alltoall_any 4338 16.5 2.815 2.817 4.048 4.060 make_images_data 4200 15.6 0.059 0.059 4.056 4.058 transfer_rs2pw_140 234 11.9 2.864 2.865 3.883 3.916 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.555 3.697 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.860 2.936 ot_diis_step 106 11.8 0.006 0.006 2.897 2.897 build_core_ppl 11 7.9 2.710 2.760 2.710 2.760 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.760 2.760 transfer_pw2rs_140 234 14.5 1.733 1.736 2.718 2.721 dbcsr_sym_matrix_vector_mult 1206 12.5 0.038 0.038 2.719 2.721 gev_build_subspace 22 11.5 0.011 0.011 2.556 2.556 dbcsr_complete_redistribute 312 11.8 0.989 1.011 2.316 2.464 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.430 2.432 apply_single 119 13.8 0.001 0.001 2.430 2.432 dbcsr_mm_accdrv_process 9484 16.3 0.690 0.860 2.385 2.392 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.320 2.341 2.326 2.347 pw_zero 702 12.6 2.263 2.264 2.263 2.264 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.202 2.206 calculate_dm_sparse 117 9.7 0.001 0.001 2.146 2.150 qs_init_subsys 1 2.0 0.001 0.001 2.119 2.119 qs_env_setup 1 3.0 0.000 0.000 2.110 2.111 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.109 2.110 pw_env_rebuild 1 5.0 0.000 0.000 2.109 2.110 pw_grid_setup 4 6.0 0.000 0.000 2.043 2.044 pw_grid_setup_internal 4 7.0 0.021 0.021 2.010 2.011 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.983 1.985 qs_create_task_list 11 7.9 0.000 0.000 1.856 1.938 generate_qs_task_list 11 8.9 0.949 0.966 1.856 1.937 qs_ot_get_p 119 10.6 0.001 0.001 1.836 1.838 multiply_cannon_sync_h2d 4200 15.6 1.778 1.800 1.778 1.800 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.653 1.672 pw_grid_sort 4 8.0 1.231 1.237 1.662 1.667 dbcsr_special_finalize 6300 15.6 0.036 0.037 1.532 1.532 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.362 1.503 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.492 1.493 dbcsr_merge_single_wm 4200 16.6 0.135 0.137 1.412 1.413 integrate_v_core_rspace 11 7.9 0.160 0.162 1.391 1.391 multiply_cannon_metrocomm1 4200 15.6 0.013 0.013 1.321 1.373 mp_sum_l 6329 13.5 0.870 1.334 0.870 1.334 cp_fm_cholesky_invert 13 10.8 1.318 1.318 1.318 1.318 dbcsr_dot 1134 12.2 1.224 1.228 1.308 1.311 jit_kernel_multiply 11 15.1 1.146 1.307 1.146 1.307 mp_sum_d 3883 11.6 1.162 1.280 1.162 1.280 calculate_first_density_matrix 1 7.0 0.000 0.000 1.198 1.198 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.158 1.171 pw_scale 585 11.9 1.117 1.123 1.117 1.123 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1041.964, yerr=0.0 Plot: name="w64SCAN_timings_6cpu_1gpu", title="Timings of w64SCAN with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="rest", label="rest", y=358.153, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=266.628, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=127.292, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=125.701, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.341, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=75.849, 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 0.021 0.023 106.465 106.465 qs_energies 1 2.0 0.000 0.000 106.129 106.129 mp2_main 1 3.0 0.000 0.000 99.176 99.176 mp2_gpw_main 1 4.0 0.000 0.000 97.384 97.384 rpa_ri_compute_en 1 5.0 0.000 0.000 90.017 90.017 rpa_num_int 1 6.0 0.001 0.001 90.008 90.008 dbt_total 2336 9.6 0.022 0.022 71.716 71.717 compute_mat_P_omega 1 7.0 0.001 0.002 70.943 70.943 compute_mat_P_omega_contract 10 8.0 5.437 5.443 70.623 70.631 dbt_contract 787 11.0 0.049 0.050 47.377 47.391 dbt_tas_total 1149 12.2 0.142 0.144 36.949 36.949 dbt_tas_multiply 807 12.1 0.003 0.003 36.236 36.237 dbt_tas_dbm 807 14.1 0.006 0.006 27.924 27.925 dbm_multiply 807 16.1 26.568 26.846 26.568 26.846 dbt_copy 1107 10.7 0.065 0.066 24.482 24.898 compute_mat_P_omega_calc_M_occ 250 9.0 5.410 5.423 24.880 24.881 dbt_tas_mm_1N 524 15.1 0.003 0.003 18.069 18.381 dbt_reshape 594 11.8 6.835 7.006 16.478 16.584 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.485 15.485 compute_QP_energies 1 7.0 0.000 0.000 12.900 12.900 compute_self_energy_cubic_gw 1 8.0 0.123 0.125 12.900 12.900 dbt_tas_reserve_blocks_index 3266 14.3 0.705 0.709 10.428 10.869 dbm_reserve_blocks 3634 15.3 10.013 10.457 10.013 10.457 dbt_crop 1042 12.0 6.813 6.856 9.129 9.204 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.923 8.923 dbt_reserve_blocks_index 2347 13.0 0.340 0.344 8.682 8.914 dbt_reserve_blocks_index_array 2289 12.1 0.011 0.011 8.484 8.731 mp_waitall_2 2656 15.9 8.012 8.149 8.012 8.149 dbt_tas_mm_2 251 15.0 0.003 0.003 7.606 7.606 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 7.356 7.356 dbt_communicate_buffer 594 12.8 0.013 0.013 7.104 7.120 scf_env_do_scf 1 3.0 0.000 0.000 6.368 6.368 contract_cubic_gw 21 9.0 0.000 0.000 6.368 6.368 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.368 6.368 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.615 5.641 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.552 5.578 dbt_tas_copy 511 11.5 2.565 2.637 4.467 4.746 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.680 4.719 multiply_cannon 30 9.1 0.013 0.017 4.485 4.522 multiply_cannon_loop 30 10.1 0.004 0.004 4.430 4.467 multiply_cannon_multrec 60 11.1 0.259 0.271 3.828 3.850 mp_sync 8688 11.6 3.012 3.553 3.012 3.553 qs_scf_new_mos 17 5.0 0.000 0.000 3.278 3.314 dbcsr_mm_accdrv_process 328 12.3 0.021 0.021 3.287 3.311 jit_kernel_multiply 17 11.6 3.259 3.284 3.259 3.284 trace_sigma_gw 21 9.0 0.377 0.383 2.831 2.831 get_2c_integrals 1 6.0 0.000 0.000 2.811 2.811 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.585 2.590 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.553 2.553 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.520 2.520 rebuild_ks_matrix 17 6.0 0.000 0.000 2.513 2.513 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.225 0.230 2.319 2.490 convert_to_new_pgrid 2421 14.1 0.036 0.036 2.422 2.428 dbm_copy 1614 15.1 2.387 2.393 2.387 2.393 build_3c_integrals 5 6.0 1.552 1.579 2.217 2.388 dbt_split_copyback 70 10.6 0.886 0.893 2.191 2.198 dbt_tas_reserve_blocks_templat 551 12.6 0.066 0.067 1.966 2.171 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=106.465, 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=48.224000000000004, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=26.568, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.013, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=8.012, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=6.835, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.813, 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 0.025 0.026 204.144 204.144 qs_forces 1 2.0 0.000 0.000 203.636 203.636 rebuild_ks_matrix 7 6.6 0.000 0.000 199.423 199.423 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 199.423 199.423 hfx_ks_matrix 7 8.6 0.000 0.000 195.379 195.388 dbt_total 849 11.0 0.009 0.010 145.419 145.419 hfx_ri_update_ks 7 9.6 0.000 0.000 109.933 109.933 hfx_ri_update_ks_Pmat 7 10.6 22.594 22.736 109.927 109.927 qs_energies 1 3.0 0.000 0.000 105.158 105.158 scf_env_do_scf 1 4.0 0.000 0.000 103.113 103.113 qs_ks_update_qs_env 8 6.0 0.000 0.000 100.992 100.992 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 98.440 98.440 hfx_ri_update_forces 1 7.0 1.124 1.144 85.444 85.453 dbt_contract 207 12.4 0.051 0.051 82.293 82.294 dbt_tas_total 369 13.4 0.080 0.083 67.749 67.749 dbt_tas_multiply 216 13.5 0.001 0.001 64.782 64.783 dbt_copy 423 11.8 0.045 0.046 58.100 58.968 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 54.182 54.182 dbt_tas_dbm 216 15.5 0.002 0.002 50.715 50.715 hfx_ri_forces_Pmat_3c 1 8.0 3.628 3.711 49.573 49.577 init_scf_loop 2 5.0 0.000 0.000 48.929 48.929 dbm_multiply 216 17.5 47.633 47.960 47.633 47.960 dbt_reshape 175 13.2 19.717 19.885 44.772 45.030 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 30.849 30.849 precalc_derivatives 1 8.0 2.043 2.044 29.794 29.794 mp_waitall_2 1022 16.5 23.164 23.319 23.164 23.319 dbt_tas_mm_2 91 16.5 0.001 0.001 21.014 21.014 dbt_communicate_buffer 175 14.2 0.005 0.005 19.150 19.251 dbt_tas_reserve_blocks_index 1323 15.4 1.855 1.860 17.970 18.463 dbt_crop 372 13.7 13.468 13.759 17.278 17.656 dbm_reserve_blocks 1491 16.3 16.757 17.252 16.757 17.252 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 16.946 16.946 dbt_tas_mm_3T 77 17.1 0.000 0.001 15.790 15.983 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 15.890 15.890 build_3c_derivatives 3 9.0 2.409 2.419 15.423 15.425 dbt_reserve_blocks_index 889 14.5 0.653 0.662 14.829 14.843 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 14.639 14.639 dbt_reserve_blocks_index_array 859 13.5 0.007 0.007 14.540 14.558 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.455 11.715 dbt_tas_copy 248 12.5 4.209 4.377 7.762 8.431 mp_sync 2901 12.8 7.032 7.038 7.032 7.038 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.590 5.590 dbt_tas_replicate 168 15.1 2.350 2.393 5.192 5.236 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.807 4.816 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.795 1.796 4.706 4.708 dbt_tas_reserve_blocks_templat 266 13.6 0.110 0.112 3.612 4.110 dbt_tas_communicate_buffer 336 16.2 0.005 0.006 4.033 4.086 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=204.144, 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=74.279, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=47.633, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=23.164, 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=22.594, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=19.717, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=16.757, 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 0.013 106.292 106.292 qs_energies 1 2.0 0.000 0.000 106.091 106.091 mp2_main 1 3.0 0.000 0.000 98.772 98.772 mp2_gpw_main 1 4.0 0.001 0.001 98.340 98.340 mp2_ri_gpw_compute_in 1 5.0 0.561 0.563 53.081 53.120 mp2_ri_gpw_compute_en 1 5.0 0.100 0.101 45.196 45.236 mp2_ri_gpw_compute_in_loop 1 6.0 0.013 0.014 44.581 44.623 mp2_ri_gpw_compute_en_RI_loop 1 6.0 13.007 13.088 42.319 42.331 dbcsr_multiply_generic 2666 8.0 0.170 0.171 23.636 23.949 ao_to_mo_and_store_B_mult_1 1328 7.0 0.015 0.015 22.712 23.024 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.752 0.755 16.735 16.777 mp2_eri_3c_integrate_gpw 1328 7.0 0.019 0.019 16.092 16.394 local_gemm 1040 8.0 15.983 16.022 15.983 16.022 make_m2s 5332 9.0 0.059 0.060 13.464 13.540 make_images 5332 10.0 2.420 2.431 13.264 13.343 multiply_cannon 2666 9.0 0.435 0.435 9.471 9.861 hybrid_alltoall_any 6683 11.6 8.914 8.993 9.193 9.270 make_images_data 5332 11.0 0.073 0.075 9.112 9.192 multiply_cannon_loop 2666 10.0 0.212 0.213 8.184 8.511 fft_wrap_pw1pw2 26668 10.4 0.150 0.158 7.826 8.061 get_2c_integrals 1 6.0 0.005 0.005 7.932 7.939 integrate_v_rspace 1338 8.0 1.101 1.102 7.772 7.773 collocate_function 1328 8.0 5.282 5.333 7.240 7.549 compute_2c_integrals 1 7.0 0.007 0.008 7.352 7.353 compute_2c_integrals_loop_lm 1 8.0 0.015 0.024 7.141 7.173 mp2_eri_2c_integrate_gpw 1 9.0 2.104 2.119 7.126 7.167 scf_env_do_scf 1 3.0 0.000 0.000 6.418 6.419 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.417 6.419 mp2_ri_gpw_compute_en_comm 221 7.0 1.054 1.061 6.109 6.117 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.650 3.677 5.536 5.574 grid_integrate_task_list 1338 9.0 5.346 5.350 5.346 5.350 mp2_ri_gpw_compute_en_ener 1040 7.0 5.293 5.326 5.293 5.326 multiply_cannon_multrec 2676 11.0 2.155 2.592 4.313 4.811 qs_scf_new_mos 10 5.0 0.000 0.000 4.724 4.730 fft_wrap_pw1pw2_20 10647 11.4 0.023 0.024 4.388 4.613 pw_gpu_r3dc1d_3d 13282 12.2 3.827 4.075 3.827 4.075 mp_sendrecv_dm3 442 8.0 4.003 4.011 4.003 4.011 eigensolver 11 5.8 0.002 0.002 3.415 3.416 potential_pw2rs 2666 10.0 0.104 0.107 2.807 2.843 pw_gpu_c1dr3d_3d 13280 12.7 2.766 2.775 2.766 2.775 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.711 2.712 cp_fm_diag_elpa_base 11 7.8 2.620 2.640 2.710 2.710 fft_wrap_pw1pw2_10 15957 11.5 0.021 0.022 2.496 2.509 replicate_iaK_2intgroup 1 6.0 2.217 2.296 2.359 2.439 collocate_single_gaussian 1328 10.0 0.097 0.098 2.407 2.414 copy_dbcsr_to_fm 1351 8.0 0.035 0.035 2.322 2.334 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.005 2.279 2.307 fill_local_i_aL 884 7.5 2.227 2.248 2.227 2.248 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=106.292, 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=57.749, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=15.983, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="mp2_ri_gpw_compute_en_RI_loop", label="mp2_ri_gpw_compute_en_RI_loop", y=13.007, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.914, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.346, 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=5.293, 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 0.079 0.082 209.269 209.270 qs_energies 1 2.0 0.000 0.000 208.123 208.124 scf_env_do_scf 1 3.0 0.000 0.000 194.576 194.576 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 194.576 194.576 qs_ks_update_qs_env 15 5.0 0.000 0.000 105.264 105.364 rebuild_ks_matrix 15 6.0 0.000 0.000 105.052 105.152 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 105.052 105.152 qs_vxc_create 15 8.0 0.010 0.019 62.105 62.141 qs_scf_new_mos 15 5.0 0.000 0.000 57.560 57.693 fft_wrap_pw1pw2 1086 10.0 0.028 0.028 54.029 54.057 calculate_dispersion_nonloc 15 9.0 11.176 11.224 53.243 53.269 eigensolver 15 6.0 0.002 0.002 47.512 47.570 sum_up_and_integrate 15 8.0 0.001 0.001 41.376 41.512 integrate_v_rspace 15 9.0 0.048 0.049 41.351 41.487 grid_integrate_task_list 15 10.0 34.036 34.135 34.036 34.135 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.048 29.049 calculate_rho_elec 16 6.0 0.189 0.189 29.048 29.048 cp_fm_diag_elpa 15 7.0 0.000 0.000 28.808 28.813 cp_fm_diag_elpa_base 15 8.0 26.883 27.484 28.802 28.803 pw_gpu_c1dr3d_3d_ps 585 12.1 5.747 5.803 28.329 28.336 fft_wrap_pw1pw2_150 765 11.0 0.005 0.005 28.075 28.116 pw_gpu_r3dc1d_3d_ps 501 11.9 4.994 5.230 25.665 25.686 cp_fm_cholesky_restore 45 7.0 16.692 17.462 16.692 17.462 grid_collocate_task_list 16 7.0 17.278 17.332 17.278 17.332 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 13.404 13.469 density_rs2pw 16 7.0 0.002 0.002 11.563 11.608 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.193 10.193 mp_alltoall_z22v 1086 14.0 9.760 9.951 9.760 9.951 vdW_energy 15 10.0 9.829 9.861 9.829 9.861 pw_gpu_ffc 585 13.1 9.153 9.189 9.153 9.189 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.891 8.908 xc_vxc_pw_create 15 9.0 0.188 0.189 8.851 8.852 pw_gpu_cff 501 12.9 8.630 8.646 8.630 8.646 potential_pw2rs 15 10.0 0.007 0.007 7.267 7.303 copy_dbcsr_to_fm 16 5.9 0.001 0.001 6.955 7.082 pw_gpu_sf 585 13.1 7.036 7.075 7.036 7.075 pw_gpu_fg 501 12.9 6.594 6.599 6.594 6.599 x_to_yz 585 13.1 1.095 1.102 6.360 6.386 dbcsr_complete_redistribute 46 8.3 1.771 1.806 5.865 5.988 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.661 5.668 yz_to_x 501 12.9 0.895 0.900 5.390 5.596 cp_fm_uplo_to_full 30 8.0 3.927 5.233 3.927 5.233 xc_pw_derive 90 11.0 0.001 0.001 5.169 5.184 xc_rho_set_and_dset_create 15 10.0 0.134 0.137 5.131 5.140 build_core_ppnl 1 5.0 4.978 4.997 4.978 4.997 gspace_mixing 14 5.0 0.140 0.141 4.286 4.286 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=209.269, 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=103.20400000000001, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.036, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=26.883, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.278, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=16.692, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=11.176, 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 2.071 2.091 169.772 169.772 qs_energies 1 2.0 0.000 0.000 167.583 167.584 ls_scf 1 3.0 0.000 0.000 160.251 160.251 ls_scf_main 1 4.0 0.001 0.001 148.440 148.442 density_matrix_trs4 5 5.0 0.004 0.004 118.768 118.777 dbcsr_multiply_generic 95 6.2 0.181 0.182 102.718 102.765 multiply_cannon 95 7.2 1.675 2.235 72.315 72.590 multiply_cannon_loop 95 8.2 0.179 0.179 60.705 61.018 multiply_cannon_multrec 190 9.2 46.667 46.988 52.262 52.572 ls_scf_dm_to_ks 5 5.0 0.000 0.000 27.674 27.682 make_m2s 190 7.2 0.015 0.015 25.550 25.586 make_images 190 8.2 5.522 5.598 24.967 25.001 matrix_ls_to_qs 5 6.0 0.000 0.000 18.307 18.514 dbcsr_complete_redistribute 11 7.5 11.129 11.323 15.649 15.833 matrix_decluster 5 7.0 0.000 0.000 14.265 14.452 arnoldi_extremal 6 6.2 0.000 0.000 12.009 12.012 arnoldi_normal_ev 6 7.2 0.005 0.005 12.009 12.011 build_subspace 12 8.2 0.033 0.034 11.768 11.768 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.206 11.404 make_images_data 190 9.2 0.006 0.007 10.817 10.924 dbcsr_matrix_vector_mult 310 9.0 0.080 0.082 10.659 10.905 rebuild_ks_matrix 6 7.2 0.000 0.000 10.740 10.741 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.740 10.741 hybrid_alltoall_any 201 10.0 6.943 7.137 10.449 10.565 build_dftb_coulomb 6 9.2 0.846 0.848 10.431 10.432 dbcsr_matrix_vector_mult_local 310 10.0 10.120 10.364 10.124 10.368 ls_scf_init_scf 1 4.0 0.000 0.000 10.068 10.070 tb_ewald_overlap 6 10.2 9.340 9.352 9.340 9.352 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.193 8.195 dbcsr_finalize 277 7.6 0.094 0.097 7.933 7.947 calculate_norms 380 9.2 7.645 7.693 7.645 7.693 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 7.411 7.412 dbcsr_merge_all 247 8.6 1.589 1.590 7.304 7.326 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.272 7.272 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.647 6.711 build_neighbor_lists_sab_tbe 1 5.0 6.450 6.500 6.450 6.500 setup_rec_index_2d 190 8.2 5.295 5.367 5.295 5.367 dbcsr_data_new 3509 9.3 4.507 5.063 4.507 5.063 dbcsr_copy 443 8.0 0.937 0.955 4.990 4.993 dbcsr_special_finalize 285 9.2 0.005 0.005 4.926 4.933 dbcsr_sort_indices 643 10.1 4.747 4.750 4.747 4.750 dbcsr_add_d 130 6.0 0.001 0.001 4.620 4.624 dbcsr_add_anytype 130 7.0 1.920 1.922 4.619 4.624 dbcsr_dot 66 6.3 3.931 3.935 4.370 4.561 dbcsr_mm_accdrv_process 8119 10.0 0.440 0.497 4.518 4.531 mp_waitall_1 2666 10.6 4.037 4.171 4.037 4.171 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.580 4.076 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.580 4.075 dbcsr_copy_into_existing 5 8.0 4.041 4.062 4.041 4.062 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.549 4.044 dbcsr_mm_accdrv_init 95 11.2 0.282 0.353 3.549 4.043 dbcsr_mm_accdrv_process_sort 8119 11.0 4.016 4.034 4.016 4.034 tree_to_linear_d 11 10.5 3.639 3.642 3.639 3.642 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=169.772, 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=84.871, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=46.667, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=11.129, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=10.12, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.34, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.645, yerr=0.0 Running dbcsr.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/dbcsr_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.005 0.006 51.113 51.113 lib_test 1 2.0 0.000 0.000 51.105 51.105 dbcsr_run_tests 3 3.0 0.000 0.000 51.104 51.104 test_multiplies_multiproc 3 4.0 0.001 0.001 39.439 39.517 dbcsr_multiply_generic 9 5.0 0.002 0.002 30.245 30.247 multiply_cannon 9 6.0 0.298 0.377 19.912 20.440 multiply_cannon_loop 9 7.0 0.003 0.003 18.299 18.554 multiply_cannon_multrec 18 8.0 9.670 9.890 17.064 17.296 dbcsr_make_random_matrix 9 4.0 8.120 8.176 11.526 11.601 dbcsr_finalize 27 5.7 0.001 0.001 7.707 7.753 dbcsr_merge_all 18 6.5 3.810 3.837 7.592 7.637 dbcsr_mm_accdrv_process 8199 9.0 1.356 1.454 7.182 7.193 dbcsr_redistribute 9 5.0 3.822 3.920 6.435 6.494 make_m2s 18 6.0 0.001 0.001 5.278 5.311 make_images 18 7.0 0.364 0.369 5.241 5.275 dbcsr_mm_accdrv_process_sort 8199 10.0 4.883 4.926 4.883 4.926 make_images_data 18 8.0 0.001 0.001 3.140 3.167 hybrid_alltoall_any 18 9.0 2.581 2.609 3.098 3.124 mp_alltoall_d11v 27 6.0 2.267 2.298 2.267 2.298 tree_to_linear_d 9 7.0 1.942 1.949 1.942 1.949 dbcsr_data_copy_aa2 18 7.5 1.696 1.706 1.696 1.706 dbcsr_data_release 507 7.7 1.450 1.458 1.450 1.458 dbcsr_data_new 354 7.4 0.996 1.125 0.996 1.125 dbcsr_checksum 6 5.0 1.085 1.087 1.097 1.097 jit_kernel_multiply 5 10.0 0.943 1.095 0.943 1.095 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=51.113, 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=20.808, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.67, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=8.12, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.883, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.822, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.81, yerr=0.0 Running MQAE_single_node.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/MQAE_single_node_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.048 0.049 217.516 217.516 qs_mol_dyn_low 1 2.0 0.004 0.005 215.838 215.880 qs_forces 6 3.8 0.001 0.001 133.225 133.225 qs_energies 6 4.8 0.001 0.001 125.643 125.643 scf_env_do_scf 6 5.8 0.000 0.000 118.528 118.528 scf_env_do_scf_inner_loop 113 6.2 0.006 0.008 111.128 111.128 velocity_verlet 5 3.0 0.003 0.004 105.080 105.134 rebuild_ks_matrix 119 8.1 0.001 0.001 91.758 91.760 qs_ks_build_kohn_sham_matrix 119 9.1 0.022 0.022 91.757 91.759 qs_ks_update_qs_env 119 7.3 0.001 0.001 86.593 86.594 fft_wrap_pw1pw2 2059 12.4 0.045 0.045 72.074 72.101 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 69.107 69.169 qs_vxc_create 119 10.1 0.002 0.002 58.009 58.010 xc_vxc_pw_create 119 11.1 1.605 1.626 58.007 58.008 qmmm_el_coupling 6 3.8 0.000 0.000 43.757 43.757 qmmm_elec_with_gaussian 6 4.8 0.038 0.038 43.751 43.751 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 41.915 41.958 xc_pw_derive 714 13.1 0.010 0.011 40.401 40.437 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.710 10.806 38.630 38.694 qmmm_elec_gaussian_low_G 6 6.8 36.818 36.838 36.818 36.838 qmmm_forces 6 3.8 0.002 0.002 35.991 35.991 qmmm_forces_with_gaussian 6 4.8 0.050 0.050 35.112 35.610 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 33.602 34.080 pw_gpu_r3dc1d_3d_ps 964 14.0 9.775 9.863 33.386 33.423 xc_rho_set_and_dset_create 119 12.1 2.546 2.550 28.934 28.969 qmmm_forces_gaussian_low_G 6 6.8 28.010 28.525 28.010 28.525 xc_pw_divergence 119 12.1 0.006 0.006 27.046 27.061 qs_rho_update_rho_low 119 7.3 0.001 0.001 24.092 24.321 calculate_rho_elec 119 8.3 1.171 1.176 24.091 24.320 mp_alltoall_z22v 2059 16.4 19.189 19.756 19.189 19.756 density_rs2pw 119 9.3 0.008 0.008 17.752 17.988 sum_up_and_integrate 119 10.1 0.005 0.005 16.662 16.688 integrate_v_rspace 119 11.1 0.022 0.022 16.465 16.492 x_to_yz 1095 15.8 2.468 2.511 12.841 13.099 dbcsr_multiply_generic 2598 12.3 0.108 0.111 11.492 11.636 yz_to_x 964 15.0 1.825 1.839 10.640 10.892 potential_pw2rs 119 12.1 0.035 0.036 10.739 10.742 multiply_cannon 2598 13.3 0.237 0.243 9.739 9.998 qs_ks_ddapc 119 10.1 0.002 0.002 9.610 9.631 multiply_cannon_loop 2598 14.3 0.274 0.281 9.217 9.477 pw_gpu_sf 1095 15.8 8.455 8.506 8.455 8.506 pw_gpu_fg 964 15.0 8.101 8.329 8.101 8.329 init_scf_loop 6 6.8 0.000 0.000 7.397 7.397 qs_scf_new_mos 113 7.2 0.001 0.001 7.301 7.302 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.300 7.301 ot_scf_mini 113 9.2 0.002 0.002 7.006 7.009 multiply_cannon_multrec 5196 15.3 3.181 3.215 6.785 6.838 pw_gpu_ffc 1095 15.8 6.607 6.654 6.607 6.654 grid_integrate_task_list 119 12.1 5.703 5.728 5.703 5.728 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.591 5.627 qmmm_forces_with_gaussian_LG 6 7.8 5.591 5.627 5.591 5.627 xc_functional_eval 238 13.1 0.003 0.003 5.537 5.561 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.198 5.198 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 5.096 5.160 qmmm_elec_with_gaussian_LG 6 7.8 5.096 5.160 5.096 5.160 grid_collocate_task_list 119 9.3 5.129 5.137 5.129 5.137 pw_poisson_solve 125 9.9 0.003 0.003 4.990 5.006 pw_gpu_cff 964 15.0 4.802 4.830 4.802 4.830 ot_mini 113 10.2 0.001 0.001 4.815 4.817 init_scf_run 6 5.8 0.000 0.000 4.679 4.679 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.679 4.679 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=217.516, 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=113.014, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=36.818, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=28.01, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.189, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.71, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.775, yerr=0.0 Summary: Performance test took 42 minutes. Status: OK ---> Removed intermediate container ef39973d6080 ---> 29a1e315f688 Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 2b975981a75b ---> Removed intermediate container 2b975981a75b ---> 17b5459a1430 Step 47/47 : ENTRYPOINT [] ---> Running in bab18f114af0 ---> Removed intermediate container bab18f114af0 ---> 0e9c13ed4f1f [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 0e9c13ed4f1f 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: 2026-09-08 07:12:20+00:00