StartDate: 2026-08-18 06:07:04+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 07a6c398b9c2673b6392583034cc9f9461772f16 CommitTime: 2026-08-17 18:58:25 +0200 CommitAuthor: Dynamics of Condensed Matter CommitSubject: Limit CSCS H100 regtest concurrency (#5763) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=07a6c398b9c2673b6392583034cc9f9461772f16 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 425.1MB 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 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 9c3d619183d2: Waiting 02cb0e091e33: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 2cd52cbb1ebe: Waiting 7f7602a82106: 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: Download complete 9c3d619183d2: Verifying Checksum 9c3d619183d2: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 7f7602a82106: Verifying Checksum 7f7602a82106: Download complete 6cb9b761b877: Verifying Checksum 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: Verifying Checksum 15a17189b2df: Download complete 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/47 : 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 ---> 49999c876b23 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 ---> 0e84855041d7 Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 7511592aadf5 Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 47a8c9244a17 Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 5daaa2888dd2 Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 2ac27cbee3c7 Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 2c2f3a94dc73 Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> d9bba12261ea Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> d1ed109daaa7 Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> 29dd761b2f14 Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 3062f2076979 Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> 7aba566bf212 Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> d5819bdad5a0 Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> c62b702d4454 Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> b8cfea8d511d Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 9fa5a895f396 Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> 9f88bbe89fae Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> dc8b6e804a9e Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> 46ab331cdc3c Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 2036339879dd Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> 0f8c22bc9e6a Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> 09c79881b918 Step 33/47 : WORKDIR /opt/cp2k ---> Using cache ---> 4ba4ae8501fc Step 34/47 : COPY ./src ./src ---> 7212341f8f05 Step 35/47 : COPY ./data ./data ---> 499bd0350589 Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> 4c747e688ca1 Step 37/47 : COPY ./cmake ./cmake ---> 486093f52577 Step 38/47 : COPY ./CMakeLists.txt . ---> b989fecee70f Step 39/47 : COPY ./CMakePresets.json . ---> 855cc04897e4 Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 0874c98dcc56 Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in bfa127fa3ea0 ==================== 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 (14.6s) -- Generating done (0.6s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container bfa127fa3ea0 ---> b30a1ecb265d Step 42/47 : COPY ./benchmarks ./benchmarks ---> 14159c677893 Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> 2dc2a58d227e Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> e109f8ecff15 Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 14982b3f9bd9 ============== 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 83 input files and 0 errors. ========== Running Performance Test ========== Plot: name="total_timings_6cpu_1gpu", title="Total Timings with 6 CPU Cores and 1 GPU", ylabel="time [s]" Running H2O-64.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.027 0.027 104.216 104.216 qs_mol_dyn_low 1 2.0 0.005 0.005 103.779 103.781 qs_forces 11 3.9 0.002 0.002 103.725 103.725 qs_energies 11 4.9 0.001 0.002 91.993 91.994 scf_env_do_scf 11 5.9 0.001 0.001 76.051 76.051 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 64.817 64.817 velocity_verlet 10 3.0 0.002 0.002 64.228 64.248 rebuild_ks_matrix 119 8.3 0.001 0.001 27.744 27.748 qs_ks_build_kohn_sham_matrix 119 9.3 0.022 0.023 27.743 27.747 dbcsr_multiply_generic 2286 12.5 0.164 0.165 26.536 26.550 qs_ks_update_qs_env 119 7.6 0.001 0.001 25.747 25.751 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.356 22.375 calculate_rho_elec 119 8.7 0.934 0.939 22.355 22.374 qs_scf_new_mos 108 7.5 0.001 0.001 21.827 21.827 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.826 21.826 ot_scf_mini 108 9.5 0.003 0.003 19.812 19.817 fft_wrap_pw1pw2 1201 11.6 0.025 0.025 17.031 17.082 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.641 14.685 sum_up_and_integrate 119 10.3 0.005 0.005 14.575 14.597 integrate_v_rspace 119 11.3 0.368 0.369 14.468 14.491 multiply_cannon 2286 13.5 0.382 0.382 13.290 13.302 multiply_cannon_loop 2286 14.5 0.288 0.289 12.081 12.104 ot_mini 108 10.5 0.001 0.001 11.588 11.590 make_m2s 4572 13.5 0.051 0.051 11.505 11.506 make_images 4572 14.5 1.212 1.213 11.310 11.310 density_rs2pw 119 9.7 0.009 0.009 11.122 11.233 init_scf_loop 11 6.9 0.000 0.000 11.147 11.148 grid_collocate_task_list 119 9.7 10.265 10.335 10.265 10.335 pw_gpu_r3dc1d_3d_ps 606 13.1 2.399 2.413 8.738 8.738 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.431 8.575 pw_gpu_c1dr3d_3d_ps 595 14.2 2.256 2.272 8.261 8.313 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.136 8.136 prepare_preconditioner 11 7.9 0.000 0.000 7.711 7.716 make_preconditioner 11 8.9 0.000 0.000 7.711 7.716 grid_integrate_task_list 119 12.3 7.503 7.526 7.503 7.526 qs_ot_get_derivative 108 11.5 0.002 0.002 7.139 7.140 init_scf_run 11 5.9 0.000 0.000 7.116 7.117 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.116 7.116 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.545 6.802 hybrid_alltoall_any 4725 16.4 4.977 4.986 6.782 6.794 make_images_data 4572 15.5 0.063 0.064 6.691 6.693 potential_pw2rs 119 12.3 0.038 0.038 6.598 6.598 multiply_cannon_multrec 4572 15.5 2.062 2.064 6.550 6.597 build_core_ppl_forces 11 5.9 4.319 4.429 4.319 4.429 ot_diis_step 108 11.5 0.006 0.006 4.425 4.425 mp_alltoall_z22v 1201 15.6 4.391 4.423 4.391 4.423 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.199 4.256 wfi_extrapolate 11 7.9 0.001 0.001 4.175 4.175 dbcsr_mm_accdrv_process 9594 16.2 1.170 1.646 4.093 4.132 mp_waitall_1 64495 16.9 3.847 3.878 3.847 3.878 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.807 3.807 apply_single 119 13.6 0.001 0.001 3.807 3.807 dbcsr_complete_redistribute 329 12.2 1.298 1.306 3.445 3.721 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.566 3.584 qs_ot_get_p 119 10.4 0.002 0.002 3.516 3.518 calculate_dm_sparse 119 9.5 0.001 0.001 3.511 3.517 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.151 3.152 multiply_cannon_sync_h2d 4572 15.5 2.985 2.995 2.985 2.995 transfer_rs2pw 487 10.6 0.009 0.009 2.719 2.870 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.830 2.831 qs_create_task_list 11 7.9 0.000 0.000 2.682 2.723 generate_qs_task_list 11 8.9 1.241 1.248 2.682 2.722 pw_poisson_solve 119 10.3 0.003 0.003 2.712 2.714 jit_kernel_multiply 11 15.4 2.273 2.711 2.273 2.711 yz_to_x 606 14.1 0.457 0.460 2.684 2.702 x_to_yz 595 15.2 0.474 0.476 2.638 2.646 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.611 2.624 cp_fm_cholesky_invert 11 10.9 2.530 2.530 2.530 2.530 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.497 2.498 calculate_first_density_matrix 1 7.0 0.000 0.000 2.471 2.472 transfer_rs2pw_140 130 11.5 1.604 1.620 2.271 2.431 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.283 2.283 qs_ot_p2m_diag 50 11.0 0.092 0.093 2.282 2.283 pw_gpu_fg 606 14.1 2.229 2.236 2.229 2.236 build_core_ppl 11 7.9 2.174 2.220 2.174 2.220 dbcsr_special_finalize 6858 15.5 0.044 0.044 2.156 2.160 qs_vxc_create 119 10.3 0.002 0.002 2.076 2.101 xc_vxc_pw_create 119 11.3 0.712 0.717 2.074 2.099 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=104.216, yerr=0.0 Plot: name="H2O-64_timings_6cpu_1gpu", title="Timings of H2O-64 with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="rest", label="rest", y=72.761, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.265, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.503, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.977, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.391, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.319, 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 0.029 95.349 95.349 qs_mol_dyn_low 1 2.0 0.005 0.005 94.905 94.908 qs_forces 11 3.9 0.002 0.002 94.853 94.853 qs_energies 11 4.9 0.001 0.001 83.053 83.055 scf_env_do_scf 11 5.9 0.001 0.001 66.559 66.559 velocity_verlet 10 3.0 0.002 0.002 60.484 60.502 scf_env_do_scf_inner_loop 96 6.5 0.006 0.009 55.361 55.361 rebuild_ks_matrix 107 8.3 0.001 0.001 25.327 25.331 qs_ks_build_kohn_sham_matrix 107 9.3 0.020 0.020 25.326 25.330 dbcsr_multiply_generic 1966 12.4 0.143 0.145 23.831 23.837 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.185 23.186 qs_scf_new_mos 96 7.5 0.001 0.001 19.185 19.192 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.185 19.191 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.837 17.852 calculate_rho_elec 107 8.7 0.838 0.845 17.836 17.852 ot_scf_mini 96 9.5 0.003 0.003 17.391 17.394 fft_wrap_pw1pw2 1081 11.6 0.022 0.023 15.380 15.406 sum_up_and_integrate 107 10.3 0.004 0.004 13.567 13.573 integrate_v_rspace 107 11.3 0.330 0.332 13.473 13.480 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.242 13.307 multiply_cannon 1966 13.4 0.327 0.327 11.978 11.989 init_scf_loop 11 6.9 0.000 0.000 11.111 11.112 multiply_cannon_loop 1966 14.4 0.248 0.251 10.959 10.959 make_m2s 3932 13.4 0.044 0.044 10.312 10.339 ot_mini 96 10.5 0.001 0.001 10.185 10.188 make_images 3932 14.4 1.082 1.089 10.141 10.166 density_rs2pw 107 9.7 0.008 0.008 10.027 10.139 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 9.024 9.024 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.527 8.622 pw_gpu_r3dc1d_3d_ps 546 13.1 2.152 2.182 7.944 7.969 prepare_preconditioner 11 7.9 0.000 0.000 7.735 7.737 make_preconditioner 11 8.9 0.000 0.000 7.735 7.737 pw_gpu_c1dr3d_3d_ps 535 14.2 2.026 2.049 7.408 7.411 grid_integrate_task_list 107 12.3 7.179 7.186 7.179 7.186 grid_collocate_task_list 107 9.7 6.940 7.017 6.940 7.017 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.584 6.839 init_scf_run 11 5.9 0.000 0.000 6.778 6.779 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.777 6.778 qs_ot_get_derivative 96 11.5 0.002 0.002 6.247 6.249 hybrid_alltoall_any 4079 16.3 4.474 4.501 6.140 6.154 multiply_cannon_multrec 3932 15.4 1.813 1.869 6.025 6.087 make_images_data 3932 15.4 0.054 0.056 6.009 6.028 potential_pw2rs 107 12.3 0.034 0.035 5.964 5.966 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.445 4.538 build_core_ppl_forces 11 5.9 4.396 4.472 4.396 4.472 build_core_hamiltonian_matrix 11 6.9 0.001 0.002 4.161 4.176 mp_alltoall_z22v 1081 15.6 4.015 4.132 4.015 4.132 ot_diis_step 96 11.5 0.005 0.005 3.917 3.917 wfi_extrapolate 11 7.9 0.002 0.002 3.901 3.901 dbcsr_mm_accdrv_process 8450 16.1 1.045 1.505 3.862 3.871 dbcsr_complete_redistribute 317 12.2 1.292 1.301 3.537 3.805 qs_create_task_list 11 7.9 0.000 0.000 3.585 3.667 generate_qs_task_list 11 8.9 1.530 1.538 3.584 3.666 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.451 3.452 apply_single 107 13.6 0.001 0.001 3.450 3.451 mp_waitall_1 55487 16.8 3.432 3.446 3.432 3.446 calculate_dm_sparse 107 9.5 0.001 0.001 3.203 3.206 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.174 3.174 qs_ot_get_p 107 10.4 0.001 0.001 3.049 3.051 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.835 2.838 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.755 2.771 multiply_cannon_sync_h2d 3932 15.4 2.687 2.743 2.687 2.743 jit_kernel_multiply 12 15.5 2.234 2.709 2.234 2.709 transfer_rs2pw 439 10.6 0.008 0.008 2.459 2.562 yz_to_x 546 14.1 0.413 0.418 2.477 2.538 cp_fm_cholesky_invert 11 10.9 2.506 2.506 2.506 2.506 calculate_first_density_matrix 1 7.0 0.000 0.000 2.441 2.442 x_to_yz 535 15.2 0.424 0.428 2.375 2.421 pw_poisson_solve 107 10.3 0.003 0.003 2.416 2.419 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.290 2.291 build_core_ppl 11 7.9 2.164 2.186 2.164 2.186 transfer_rs2pw_140 118 11.5 1.454 1.477 2.055 2.168 transfer_dbcsr_to_fm 11 10.9 0.002 0.002 2.146 2.160 qs_ot_get_derivative_taylor 53 13.0 0.002 0.003 2.108 2.109 pw_gpu_fg 546 14.1 2.027 2.071 2.027 2.071 build_kinetic_matrix_low 22 6.9 1.910 1.916 2.015 2.019 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.737 1.996 build_overlap_matrix_low 22 6.9 1.890 1.893 1.991 1.995 qs_ot_p2m_diag 44 11.0 0.081 0.082 1.986 1.989 dbcsr_special_finalize 5898 15.4 0.039 0.039 1.932 1.946 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=95.349, 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=68.345, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.179, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.94, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.474, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.396, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.015, 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 0.049 0.050 248.833 248.833 qs_mol_dyn_low 1 2.0 0.005 0.005 248.045 248.048 qs_forces 11 3.9 0.002 0.002 247.992 247.992 qs_energies 11 4.9 0.001 0.001 214.830 214.832 velocity_verlet 10 3.0 0.001 0.002 195.746 195.765 scf_env_do_scf 11 5.9 0.001 0.002 192.789 192.790 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 167.940 167.940 rebuild_ks_matrix 117 8.5 0.001 0.001 126.941 126.944 qs_ks_build_kohn_sham_matrix 117 9.5 0.022 0.023 126.940 126.944 qs_ks_update_qs_env 120 7.8 0.001 0.001 113.037 113.039 fft_wrap_pw1pw2 2000 12.9 0.050 0.050 70.503 70.634 qs_vxc_create 117 10.5 0.003 0.003 67.884 67.902 xc_vxc_pw_create 117 11.5 1.543 1.552 67.881 67.899 fft_wrap_pw1pw2_200 1298 14.3 0.009 0.009 66.800 66.911 qs_rho_update_rho_low 117 7.9 0.001 0.001 62.117 62.127 calculate_rho_elec 117 8.9 1.333 1.334 62.116 62.126 sum_up_and_integrate 117 10.5 0.005 0.006 44.653 44.669 integrate_v_rspace 117 11.5 0.230 0.232 44.457 44.470 grid_collocate_task_list 117 9.9 42.025 42.138 42.025 42.138 xc_rho_set_and_dset_create 117 12.5 0.940 0.945 39.962 40.033 xc_pw_derive 702 13.5 0.011 0.012 39.087 39.199 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.744 10.778 37.787 37.830 grid_integrate_task_list 117 12.5 33.183 33.210 33.183 33.210 pw_gpu_r3dc1d_3d_ps 947 14.5 9.668 9.735 32.654 32.740 xc_pw_divergence 117 12.5 0.006 0.006 25.976 26.084 init_scf_loop 14 6.8 0.001 0.001 24.781 24.781 mp_alltoall_z22v 2000 16.9 19.432 19.628 19.432 19.628 dbcsr_multiply_generic 2035 12.5 0.155 0.156 18.974 19.012 density_rs2pw 117 9.9 0.010 0.010 18.724 18.856 xc_functional_eval 117 13.5 0.002 0.002 18.708 18.796 pbe_lda_eval 117 14.5 18.707 18.794 18.707 18.794 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 18.229 18.415 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.742 14.742 qs_scf_new_mos 106 7.8 0.001 0.001 14.014 14.017 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.013 14.016 x_to_yz 1053 16.2 2.396 2.398 12.647 12.716 ot_scf_mini 106 9.8 0.003 0.003 12.550 12.553 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 12.241 12.241 potential_pw2rs 117 12.5 0.060 0.060 11.043 11.054 yz_to_x 947 15.5 1.735 1.737 10.916 11.043 build_core_ppl_forces 11 5.9 9.369 9.578 9.369 9.578 multiply_cannon 2035 13.5 0.331 0.337 9.507 9.527 init_scf_run 11 5.9 0.000 0.000 9.283 9.283 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.283 9.283 prepare_preconditioner 14 7.8 0.000 0.000 8.996 8.999 make_preconditioner 14 8.8 0.000 0.000 8.996 8.998 pw_gpu_sf 1053 16.2 8.438 8.443 8.438 8.443 multiply_cannon_loop 2035 14.5 0.258 0.261 8.393 8.414 build_core_hamiltonian_matrix 11 6.9 0.001 0.002 7.862 7.938 make_m2s 4070 13.5 0.048 0.049 7.901 7.905 make_images 4070 14.5 1.055 1.072 7.705 7.709 ot_mini 106 10.8 0.001 0.001 7.669 7.673 pw_gpu_fg 947 15.5 7.556 7.557 7.556 7.557 wfi_extrapolate 11 7.9 0.002 0.002 7.122 7.122 pw_gpu_ffc 1053 16.2 5.939 5.943 5.939 5.943 build_kinetic_matrix_low 22 6.9 5.576 5.597 5.671 5.694 build_overlap_matrix_low 22 6.9 5.585 5.591 5.673 5.680 qs_ot_get_derivative 106 11.8 0.002 0.002 4.742 4.745 transfer_rs2pw 479 10.8 0.010 0.010 4.476 4.675 pw_poisson_solve 117 10.5 0.003 0.003 4.671 4.673 make_full_single_inverse 14 9.8 0.002 0.002 4.581 4.581 pw_gpu_cff 947 15.5 4.442 4.471 4.442 4.471 multiply_cannon_multrec 4070 15.5 1.782 1.806 4.457 4.467 make_images_data 4070 15.5 0.058 0.060 4.102 4.122 hybrid_alltoall_any 4213 16.4 2.857 2.858 4.080 4.098 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.971 4.027 transfer_rs2pw_200 128 11.7 2.664 2.686 3.731 3.933 pw_derive 1053 13.8 3.873 3.875 3.873 3.875 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.649 3.801 build_core_ppl 11 7.9 3.621 3.696 3.621 3.696 mp_waitall_1 57459 16.9 3.537 3.552 3.537 3.552 transfer_pw2rs 479 13.4 0.007 0.007 3.115 3.116 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.947 2.947 dbcsr_sym_matrix_vector_mult 1269 12.5 0.040 0.040 2.908 2.908 ot_diis_step 106 11.8 0.005 0.005 2.905 2.905 gev_build_subspace 23 11.5 0.011 0.011 2.721 2.721 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.678 2.709 qs_create_task_list 11 7.9 0.000 0.000 2.589 2.604 generate_qs_task_list 11 8.9 1.461 1.475 2.589 2.604 pw_copy 1755 13.0 2.590 2.591 2.590 2.591 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.499 2.506 2.506 2.513 transfer_pw2rs_200 128 14.1 1.600 1.602 2.487 2.488 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.472 2.481 apply_single 120 13.8 0.001 0.001 2.472 2.481 dbcsr_complete_redistribute 323 11.8 0.963 0.976 2.251 2.440 dbcsr_mm_accdrv_process 9388 16.2 0.712 0.785 2.395 2.421 calculate_dm_sparse 117 9.7 0.001 0.001 2.217 2.218 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.096 2.098 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 2.084 2.086 pw_poisson_set 118 11.5 0.005 0.006 2.018 2.020 pw_integral_ab_c1d_c1d_gs 117 11.5 1.904 1.909 1.932 1.933 multiply_cannon_sync_h2d 4070 15.5 1.729 1.756 1.729 1.756 qs_ot_get_p 120 10.5 0.001 0.001 1.728 1.731 dbcsr_special_finalize 6105 15.5 0.037 0.037 1.588 1.592 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.573 1.575 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.514 1.563 pw_axpy 1170 12.0 1.551 1.552 1.551 1.552 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.359 1.513 mp_sendrecv_dv 479 12.8 1.305 1.481 1.305 1.481 dbcsr_merge_single_wm 4070 16.5 0.144 0.145 1.466 1.469 cp_fm_cholesky_invert 14 10.8 1.455 1.455 1.455 1.455 calculate_rho_core 11 7.9 0.172 0.172 1.325 1.401 multiply_cannon_metrocomm1 4070 15.5 0.013 0.013 1.332 1.362 dbcsr_dot 1125 12.2 1.250 1.279 1.338 1.353 calculate_first_density_matrix 1 7.0 0.000 0.000 1.313 1.313 jit_kernel_multiply 12 15.1 1.134 1.189 1.134 1.189 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 0.992 1.035 dbcsr_sort_data 4070 17.5 1.027 1.029 1.027 1.029 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 1.005 1.005 dbcsr_finalize 4628 13.9 0.065 0.066 0.938 0.978 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.766 0.916 dbcsr_merge_all 4098 15.1 0.184 0.186 0.822 0.860 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.855 0.856 build_core_ppnl_forces 11 5.9 0.830 0.839 0.830 0.839 dbcsr_copy 7812 13.3 0.201 0.202 0.834 0.838 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.835 0.837 calculate_ptrace_kp 234 9.5 0.001 0.001 0.835 0.836 qs_ot_p2m_diag 19 11.0 0.038 0.038 0.809 0.809 mp_alltoall_d11v 1899 13.8 0.788 0.792 0.788 0.792 cp_fm_cholesky_decompose 28 10.5 0.746 0.789 0.746 0.789 grid_create_task_list 11 9.9 0.769 0.779 0.769 0.779 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.706 0.716 qs_init_subsys 1 2.0 0.001 0.001 0.693 0.693 qs_env_setup 1 3.0 0.000 0.000 0.684 0.685 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.683 0.685 pw_env_rebuild 1 5.0 0.000 0.000 0.683 0.685 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.681 0.681 make_images_pack 4070 15.5 0.660 0.661 0.675 0.676 pw_grid_setup 4 6.0 0.000 0.000 0.655 0.657 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.645 0.646 pw_grid_setup_internal 4 7.0 0.009 0.009 0.643 0.645 cp_fm_uplo_to_full 47 13.4 0.488 0.645 0.488 0.645 cp_fm_diag_elpa_base 19 14.0 0.634 0.637 0.645 0.645 mp_sum_d 3821 11.6 0.473 0.613 0.473 0.613 make_basis_sm 14 9.3 0.001 0.001 0.582 0.583 transfer_rs2pw_70 117 11.9 0.393 0.394 0.578 0.580 dbcsr_copy_into_existing 22 7.9 0.571 0.577 0.572 0.577 acc_transpose_blocks 4070 15.5 0.025 0.025 0.561 0.573 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.561 0.562 dbcsr_mm_accdrv_process_sort 9388 17.2 0.549 0.558 0.549 0.558 pw_grid_sort 4 8.0 0.376 0.379 0.514 0.517 pw_zero 585 13.0 0.509 0.511 0.509 0.511 transfer_pw2rs_70 117 14.5 0.315 0.315 0.487 0.488 dbcsr_sort_indices 10929 16.5 0.464 0.467 0.464 0.467 calculate_ecore_overlap 22 5.9 0.001 0.001 0.238 0.444 parallel_gemm_fm_cosma 96 8.9 0.430 0.433 0.430 0.433 compute_matrix_w 11 5.9 0.000 0.000 0.430 0.430 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.430 0.430 reorthogonalize_vectors 10 9.0 0.000 0.000 0.412 0.413 dbcsr_data_copy_aa2 2343 15.5 0.396 0.411 0.396 0.411 ot_scf_init 14 7.8 0.002 0.002 0.408 0.411 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.240 0.243 0.364 0.369 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.354 0.355 mp_alltoall_i22 633 13.6 0.204 0.347 0.204 0.347 distribute_tasks 11 9.9 0.342 0.347 0.342 0.347 dbcsr_desymmetrize_deep 143 11.8 0.093 0.095 0.344 0.346 mp_sum_l 6134 13.5 0.337 0.342 0.337 0.342 dbcsr_add_d 1795 13.1 0.003 0.003 0.339 0.342 dbcsr_add_anytype 1795 14.1 0.179 0.182 0.335 0.338 setup_rec_index_2d 4070 14.5 0.322 0.324 0.322 0.324 pw_scale 468 12.0 0.292 0.296 0.292 0.296 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.280 0.288 integrate_v_core_rspace 11 7.9 0.070 0.070 0.285 0.285 dbcsr_mm_multrec_finalize 2035 17.5 0.023 0.024 0.276 0.284 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.269 0.271 acc_transpose_blocks_kernels 4070 16.5 0.054 0.055 0.260 0.266 dbcsr_make_untransposed_blocks 2481 13.4 0.252 0.253 0.265 0.265 dbcsr_mm_sched_finalize 2035 18.5 0.248 0.255 0.253 0.260 acc_transpose_blocks_sync 12210 16.5 0.249 0.255 0.249 0.255 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=248.833, 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=124.742, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.025, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.183, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.432, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=18.707, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.744, 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 0.206 0.210 1076.848 1076.848 qs_mol_dyn_low 1 2.0 0.004 0.004 1074.391 1074.394 qs_forces 11 3.9 0.002 0.002 1074.337 1074.337 qs_energies 11 4.9 0.001 0.001 966.088 966.088 scf_env_do_scf 11 5.9 0.001 0.002 925.772 925.773 velocity_verlet 10 3.0 0.002 0.002 857.560 857.580 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 830.266 830.266 rebuild_ks_matrix 117 8.5 0.001 0.001 784.496 784.497 qs_ks_build_kohn_sham_matrix 117 9.5 0.024 0.024 784.496 784.496 qs_ks_update_qs_env 119 7.8 0.001 0.002 691.878 691.880 qs_vxc_create 117 10.5 0.003 0.003 539.081 539.089 xc_vxc_pw_create 117 11.5 4.943 4.956 539.078 539.086 fft_wrap_pw1pw2 3053 12.6 0.078 0.080 447.121 447.914 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 429.115 429.911 xc_rho_set_and_dset_create 117 12.5 6.222 6.244 406.626 407.315 xc_functional_eval 234 13.5 0.004 0.004 301.051 301.725 libxc_spin_unpolarized_eval 234 14.5 301.041 301.715 301.047 301.721 qs_rho_update_rho_low 117 7.9 0.001 0.001 232.404 232.409 calculate_rho_elec 234 8.9 7.344 7.353 232.403 232.407 pw_gpu_c1dr3d_3d_ps 1521 15.1 127.076 127.281 223.987 224.112 pw_gpu_r3dc1d_3d_ps 1532 14.1 128.745 128.926 223.038 223.707 xc_pw_derive 702 13.5 0.013 0.013 191.507 192.007 sum_up_and_integrate 117 10.5 0.008 0.008 190.561 191.104 integrate_v_rspace 234 11.5 0.450 0.451 189.724 190.266 density_rs2pw 234 9.9 0.023 0.023 170.448 170.815 xc_pw_divergence 117 12.5 0.007 0.007 126.199 126.738 potential_pw2rs 234 12.5 0.291 0.293 100.375 100.515 init_scf_loop 13 6.8 0.000 0.000 95.439 95.439 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 93.419 93.419 grid_integrate_task_list 234 12.5 88.897 89.577 88.897 89.577 mp_alltoall_z22v 3053 16.6 74.754 75.943 74.754 75.943 grid_collocate_task_list 234 9.9 54.464 54.811 54.464 54.811 yz_to_x 1532 15.1 7.516 7.541 46.010 46.785 x_to_yz 1521 16.1 8.849 8.869 45.110 45.479 transfer_rs2pw 947 10.9 0.021 0.021 37.188 37.562 transfer_rs2pw_400 245 11.8 26.746 26.806 32.579 32.964 pw_gpu_sf 1521 16.1 31.586 31.634 31.586 31.634 pw_gpu_fg 1532 15.1 30.826 30.897 30.826 30.897 transfer_pw2rs 947 13.5 0.017 0.018 30.487 30.493 transfer_pw2rs_400 245 14.3 21.920 21.989 27.140 27.147 init_scf_run 11 5.9 0.000 0.000 25.424 25.424 scf_env_initial_rho_setup 11 6.9 0.000 0.001 25.423 25.424 wfi_extrapolate 11 7.9 0.002 0.002 21.655 21.655 pw_gpu_ffc 1521 16.1 20.187 20.195 20.187 20.195 dbcsr_multiply_generic 2100 12.6 0.158 0.161 19.469 20.010 pw_poisson_solve 117 10.5 0.004 0.004 17.528 17.568 pw_gpu_cff 1532 15.1 17.295 17.299 17.295 17.299 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 14.635 14.822 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 14.367 14.367 qs_scf_new_mos 106 7.8 0.001 0.001 14.183 14.186 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.182 14.185 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.121 14.172 ot_scf_mini 106 9.8 0.003 0.003 12.720 12.721 pw_derive 1053 13.8 11.745 11.803 11.745 11.803 multiply_cannon 2100 13.6 0.333 0.340 9.550 9.566 prepare_preconditioner 13 7.8 0.000 0.000 8.921 8.928 make_preconditioner 13 8.8 0.000 0.000 8.921 8.928 pw_copy 2223 13.1 8.821 8.857 8.821 8.857 mp_waitall_1 59747 17.0 8.823 8.851 8.823 8.851 pw_integral_ab_c1d_c1d_gs 117 11.5 8.570 8.585 8.817 8.827 multiply_cannon_loop 2100 14.6 0.263 0.263 8.450 8.459 make_m2s 4200 13.6 0.047 0.047 7.868 7.875 ot_mini 106 10.8 0.001 0.001 7.721 7.722 make_images 4200 14.6 1.059 1.064 7.675 7.682 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.412 7.413 mp_sendrecv_dv 947 12.9 7.101 7.407 7.101 7.407 build_core_ppl_forces 11 5.9 6.834 7.017 6.834 7.017 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.548 6.568 pw_poisson_set 118 11.5 0.007 0.007 6.466 6.505 pw_axpy 1638 11.7 5.744 5.765 5.744 5.765 calculate_rho_core 11 7.9 0.471 0.472 5.269 5.291 build_overlap_matrix_low 22 6.9 4.892 4.899 4.974 4.983 build_kinetic_matrix_low 22 6.9 4.869 4.876 4.956 4.965 qs_ot_get_derivative 106 11.8 0.002 0.002 4.827 4.829 multiply_cannon_multrec 4200 15.6 1.809 1.826 4.516 4.525 make_full_single_inverse 13 9.8 0.002 0.002 4.339 4.339 hybrid_alltoall_any 4338 16.5 2.843 2.849 4.123 4.134 make_images_data 4200 15.6 0.058 0.059 4.089 4.099 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.780 3.920 transfer_rs2pw_140 234 11.9 2.863 2.871 3.887 3.889 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.886 2.911 ot_diis_step 106 11.8 0.005 0.006 2.874 2.874 build_core_ppl 11 7.9 2.803 2.843 2.803 2.843 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.753 2.753 dbcsr_sym_matrix_vector_mult 1206 12.5 0.039 0.039 2.715 2.715 transfer_pw2rs_140 234 14.5 1.717 1.718 2.698 2.711 dbcsr_complete_redistribute 312 11.8 1.058 1.069 2.400 2.548 gev_build_subspace 22 11.5 0.011 0.011 2.539 2.540 dbcsr_mm_accdrv_process 9484 16.3 0.657 0.658 2.434 2.448 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.423 2.426 apply_single 119 13.8 0.001 0.001 2.422 2.426 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.350 2.356 2.357 2.362 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.214 2.216 calculate_dm_sparse 117 9.7 0.001 0.001 2.207 2.209 qs_init_subsys 1 2.0 0.001 0.001 2.165 2.165 qs_env_setup 1 3.0 0.000 0.000 2.156 2.157 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.155 2.157 pw_env_rebuild 1 5.0 0.000 0.000 2.155 2.157 pw_grid_setup 4 6.0 0.000 0.000 2.087 2.088 pw_zero 702 12.6 2.052 2.062 2.052 2.062 pw_grid_setup_internal 4 7.0 0.023 0.024 2.053 2.055 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 2.031 2.032 qs_create_task_list 11 7.9 0.000 0.000 1.896 1.914 generate_qs_task_list 11 8.9 0.973 0.979 1.896 1.914 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.802 1.823 qs_ot_get_p 119 10.6 0.001 0.001 1.821 1.822 multiply_cannon_sync_h2d 4200 15.6 1.741 1.766 1.741 1.766 pw_grid_sort 4 8.0 1.230 1.245 1.677 1.692 dbcsr_special_finalize 6300 15.6 0.040 0.041 1.573 1.575 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.529 1.530 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.385 1.522 mp_sum_d 3885 11.5 1.120 1.468 1.120 1.468 dbcsr_merge_single_wm 4200 16.6 0.142 0.143 1.448 1.449 integrate_v_core_rspace 11 7.9 0.159 0.161 1.399 1.399 cp_fm_cholesky_invert 13 10.8 1.371 1.371 1.371 1.371 mp_sum_l 6329 13.5 0.830 1.350 0.830 1.350 multiply_cannon_metrocomm1 4200 15.6 0.013 0.013 1.303 1.338 transfer_dbcsr_to_fm 13 10.8 0.002 0.002 1.292 1.307 dbcsr_dot 1134 12.2 1.228 1.235 1.294 1.298 calculate_first_density_matrix 1 7.0 0.000 0.000 1.277 1.277 jit_kernel_multiply 12 15.0 1.221 1.234 1.221 1.234 pw_scale 585 11.9 1.078 1.080 1.078 1.080 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1076.848, 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=356.3349999999999, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=301.041, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=128.745, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=127.076, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.897, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=74.754, yerr=0.0 Running GW_PBE_4benzene.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/GW_PBE_4benzene_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.020 0.022 107.669 107.669 qs_energies 1 2.0 0.000 0.000 107.327 107.329 mp2_main 1 3.0 0.000 0.000 100.178 100.180 mp2_gpw_main 1 4.0 0.000 0.000 98.319 98.321 rpa_ri_compute_en 1 5.0 0.000 0.000 89.622 89.624 rpa_num_int 1 6.0 0.001 0.001 89.613 89.615 dbt_total 2336 9.6 0.022 0.022 71.299 71.300 compute_mat_P_omega 1 7.0 0.002 0.002 71.090 71.091 compute_mat_P_omega_contract 10 8.0 5.586 5.647 70.736 70.748 dbt_contract 787 11.0 0.050 0.051 47.078 47.079 dbt_tas_total 1149 12.2 0.143 0.145 36.584 36.584 dbt_tas_multiply 807 12.1 0.003 0.003 35.853 35.853 dbt_tas_dbm 807 14.1 0.006 0.006 28.053 28.054 dbm_multiply 807 16.1 26.686 26.904 26.686 26.904 dbt_copy 1107 10.7 0.067 0.068 24.548 24.716 compute_mat_P_omega_calc_M_occ 250 9.0 5.566 5.644 24.603 24.603 dbt_tas_mm_1N 524 15.1 0.003 0.003 18.185 18.474 dbt_reshape 594 11.8 6.858 7.025 16.592 16.669 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.613 15.613 compute_QP_energies 1 7.0 0.000 0.000 12.567 12.568 compute_self_energy_cubic_gw 1 8.0 0.129 0.134 12.567 12.567 dbt_tas_reserve_blocks_index 3266 14.3 0.704 0.715 10.417 10.643 dbm_reserve_blocks 3634 15.3 10.006 10.222 10.006 10.222 dbt_crop 1042 12.0 6.923 7.023 9.223 9.357 dbt_reserve_blocks_index 2347 13.0 0.324 0.326 8.814 9.074 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.931 8.931 dbt_reserve_blocks_index_array 2289 12.1 0.012 0.012 8.611 8.850 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 8.686 8.686 mp_waitall_2 2656 15.9 7.856 7.862 7.856 7.862 dbt_tas_mm_2 251 15.0 0.003 0.003 7.620 7.620 dbt_communicate_buffer 594 12.8 0.013 0.013 7.129 7.139 scf_env_do_scf 1 3.0 0.000 0.000 6.537 6.537 scf_env_do_scf_inner_loop 17 4.0 0.001 0.002 6.537 6.537 contract_cubic_gw 21 9.0 0.000 0.000 5.900 5.900 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.751 5.756 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.544 5.545 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.907 4.959 multiply_cannon 30 9.1 0.011 0.015 4.710 4.760 multiply_cannon_loop 30 10.1 0.005 0.005 4.652 4.704 dbt_tas_copy 511 11.5 2.520 2.560 4.269 4.339 multiply_cannon_multrec 60 11.1 0.261 0.262 4.049 4.074 get_2c_integrals 1 6.0 0.000 0.000 4.074 4.074 dbcsr_mm_accdrv_process 328 12.3 0.023 0.023 3.497 3.514 jit_kernel_multiply 17 11.6 3.468 3.484 3.468 3.484 qs_scf_new_mos 17 5.0 0.000 0.000 3.356 3.397 compute_2c_integrals 1 7.0 0.000 0.000 3.192 3.192 trace_sigma_gw 21 9.0 0.396 0.407 2.843 2.843 mp_sync 8688 11.6 2.538 2.699 2.538 2.699 fft_wrap_pw1pw2 301 10.2 0.006 0.006 2.659 2.674 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.622 2.624 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.591 2.592 rebuild_ks_matrix 17 6.0 0.000 0.000 2.584 2.585 fill_fm_L_from_L_loc_non_block 1 8.0 0.000 0.000 2.573 2.574 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.228 0.230 2.381 2.521 fill_fm_L_from_L_loc_non_block 1 9.0 2.458 2.458 2.458 2.458 convert_to_new_pgrid 2421 14.1 0.037 0.037 2.404 2.413 dbm_copy 1614 15.1 2.367 2.376 2.367 2.376 build_3c_integrals 5 6.0 1.559 1.610 2.222 2.362 dbt_split_copyback 70 10.6 0.946 0.947 2.310 2.311 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=107.669, 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=49.339999999999996, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=26.686, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.006, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=7.856, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.923, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=6.858, yerr=0.0 Running RI-HFX_H2O-32.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-HFX_H2O-32_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.024 203.973 203.973 qs_forces 1 2.0 0.000 0.000 203.458 203.458 rebuild_ks_matrix 7 6.6 0.000 0.000 199.164 199.164 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 199.164 199.164 hfx_ks_matrix 7 8.6 0.000 0.000 195.140 195.140 dbt_total 849 11.0 0.009 0.009 144.347 144.347 hfx_ri_update_ks 7 9.6 0.000 0.000 109.727 109.727 hfx_ri_update_ks_Pmat 7 10.6 22.855 22.998 109.721 109.721 qs_energies 1 3.0 0.000 0.000 104.833 104.833 scf_env_do_scf 1 4.0 0.000 0.000 102.714 102.714 qs_ks_update_qs_env 8 6.0 0.000 0.000 100.587 100.588 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 98.585 98.585 hfx_ri_update_forces 1 7.0 1.104 1.108 85.410 85.410 dbt_contract 207 12.4 0.049 0.050 82.486 82.486 dbt_tas_total 369 13.4 0.079 0.080 68.103 68.103 dbt_tas_multiply 216 13.5 0.001 0.001 65.181 65.181 dbt_copy 423 11.8 0.044 0.045 57.159 57.705 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 55.045 55.045 dbt_tas_dbm 216 15.5 0.002 0.002 51.189 51.189 hfx_ri_forces_Pmat_3c 1 8.0 3.743 3.757 50.103 50.158 dbm_multiply 216 17.5 48.193 48.220 48.193 48.220 init_scf_loop 2 5.0 0.000 0.000 47.667 47.667 dbt_reshape 175 13.2 18.993 19.031 43.391 43.759 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 30.397 30.397 precalc_derivatives 1 8.0 2.009 2.043 29.018 29.020 mp_waitall_2 1022 16.5 22.653 22.696 22.653 22.696 dbt_tas_mm_2 91 16.5 0.001 0.001 20.937 20.937 dbt_communicate_buffer 175 14.2 0.005 0.005 18.683 18.716 dbt_tas_reserve_blocks_index 1323 15.4 1.778 1.781 18.278 18.609 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 17.711 17.711 dbm_reserve_blocks 1491 16.3 17.145 17.484 17.145 17.484 dbt_crop 372 13.7 13.330 13.383 17.180 17.290 dbt_tas_mm_3T 77 17.1 0.000 0.001 16.200 16.297 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 15.366 15.366 dbt_reserve_blocks_index 889 14.5 0.626 0.626 14.816 15.152 build_3c_derivatives 3 9.0 2.457 2.499 15.045 15.046 dbt_reserve_blocks_index_array 859 13.5 0.007 0.008 14.512 14.836 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 14.432 14.432 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.676 11.691 dbt_tas_copy 248 12.5 4.297 4.332 8.129 8.169 mp_sync 2901 12.8 6.503 6.909 6.503 6.909 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.902 5.902 dbt_tas_replicate 168 15.1 2.372 2.407 5.219 5.240 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 5.108 5.111 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.872 1.894 4.906 4.928 hfx_ri_pre_scf_Pmat_RIx3C 9 13.0 0.000 0.000 4.098 4.119 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=203.973, 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=74.13400000000001, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=48.193, 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=22.855, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=22.653, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=18.993, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=17.145, yerr=0.0 Running RI-MP2_ammonia.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-MP2_ammonia_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.011 106.940 106.940 qs_energies 1 2.0 0.000 0.000 106.738 106.739 mp2_main 1 3.0 0.000 0.000 99.502 99.503 mp2_gpw_main 1 4.0 0.001 0.001 99.062 99.062 mp2_ri_gpw_compute_in 1 5.0 0.611 0.612 53.303 53.305 mp2_ri_gpw_compute_en 1 5.0 0.105 0.108 45.692 45.694 mp2_ri_gpw_compute_in_loop 1 6.0 0.014 0.014 44.687 44.690 mp2_ri_gpw_compute_en_RI_loop 1 6.0 13.044 13.045 42.984 42.985 dbcsr_multiply_generic 2666 8.0 0.174 0.174 23.873 23.887 ao_to_mo_and_store_B_mult_1 1328 7.0 0.016 0.017 22.905 22.919 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.839 0.841 16.924 16.988 local_gemm 1040 8.0 16.085 16.148 16.085 16.148 mp2_eri_3c_integrate_gpw 1328 7.0 0.019 0.019 16.043 16.051 make_m2s 5332 9.0 0.060 0.061 13.613 13.697 make_images 5332 10.0 2.368 2.369 13.416 13.501 multiply_cannon 2666 9.0 0.432 0.440 9.550 9.620 hybrid_alltoall_any 6683 11.6 9.056 9.114 9.337 9.395 make_images_data 5332 11.0 0.074 0.074 9.254 9.311 multiply_cannon_loop 2666 10.0 0.209 0.215 8.237 8.383 get_2c_integrals 1 6.0 0.004 0.004 7.998 8.005 integrate_v_rspace 1338 8.0 1.085 1.099 7.838 7.897 fft_wrap_pw1pw2 26668 10.4 0.151 0.154 7.409 7.410 compute_2c_integrals 1 7.0 0.007 0.008 7.379 7.380 collocate_function 1328 8.0 5.309 5.327 7.129 7.189 compute_2c_integrals_loop_lm 1 8.0 0.014 0.023 7.084 7.188 mp2_eri_2c_integrate_gpw 1 9.0 2.239 2.290 7.071 7.184 scf_env_do_scf 1 3.0 0.000 0.000 6.338 6.339 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.338 6.339 mp2_ri_gpw_compute_en_comm 221 7.0 1.146 1.148 6.177 6.220 mp2_ri_gpw_compute_en_ener 1040 7.0 5.668 5.687 5.668 5.687 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.613 3.616 5.479 5.494 grid_integrate_task_list 1338 9.0 5.398 5.446 5.398 5.446 qs_scf_new_mos 10 5.0 0.000 0.000 4.652 4.655 multiply_cannon_multrec 2676 11.0 2.055 2.114 4.295 4.351 fft_wrap_pw1pw2_20 10647 11.4 0.024 0.024 4.196 4.219 mp_sendrecv_dm3 442 8.0 3.934 3.973 3.934 3.973 pw_gpu_r3dc1d_3d 13282 12.2 3.524 3.563 3.524 3.563 eigensolver 11 5.8 0.002 0.002 3.281 3.283 potential_pw2rs 2666 10.0 0.109 0.112 2.686 2.723 pw_gpu_c1dr3d_3d 13280 12.7 2.617 2.648 2.617 2.648 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.566 2.566 cp_fm_diag_elpa_base 11 7.8 2.472 2.492 2.564 2.565 copy_dbcsr_to_fm 1351 8.0 0.035 0.036 2.321 2.343 replicate_iaK_2intgroup 1 6.0 2.162 2.163 2.307 2.307 collocate_single_gaussian 1328 10.0 0.109 0.113 2.290 2.295 fft_wrap_pw1pw2_10 15957 11.5 0.022 0.022 2.247 2.278 fill_local_i_aL 884 7.5 2.269 2.269 2.269 2.269 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.005 0.005 2.187 2.246 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=106.94, 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=57.689, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=16.085, 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=13.044, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=9.056, 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=5.668, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.398, 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 0.079 211.379 211.379 qs_energies 1 2.0 0.000 0.000 210.238 210.238 scf_env_do_scf 1 3.0 0.000 0.000 196.187 196.187 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 196.187 196.187 qs_ks_update_qs_env 15 5.0 0.000 0.000 106.201 106.210 rebuild_ks_matrix 15 6.0 0.000 0.000 105.981 105.990 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 105.981 105.990 qs_vxc_create 15 8.0 0.077 0.128 62.605 62.629 qs_scf_new_mos 15 5.0 0.000 0.000 57.320 57.341 fft_wrap_pw1pw2 1086 10.0 0.029 0.029 55.025 55.104 calculate_dispersion_nonloc 15 9.0 11.470 11.545 53.844 53.869 eigensolver 15 6.0 0.002 0.003 46.908 47.039 sum_up_and_integrate 15 8.0 0.001 0.001 41.827 41.843 integrate_v_rspace 15 9.0 0.050 0.051 41.802 41.818 grid_integrate_task_list 15 10.0 34.005 34.015 34.005 34.015 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.890 29.890 calculate_rho_elec 16 6.0 0.195 0.195 29.889 29.890 cp_fm_diag_elpa 15 7.0 0.000 0.000 28.948 28.952 cp_fm_diag_elpa_base 15 8.0 27.145 27.714 28.943 28.945 pw_gpu_c1dr3d_3d_ps 585 12.1 5.817 5.844 28.535 28.568 fft_wrap_pw1pw2_150 765 11.0 0.005 0.005 28.138 28.247 pw_gpu_r3dc1d_3d_ps 501 11.9 5.382 5.722 26.454 26.566 grid_collocate_task_list 16 7.0 17.332 17.348 17.332 17.348 cp_fm_cholesky_restore 45 7.0 16.059 16.762 16.059 16.762 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 13.749 13.781 density_rs2pw 16 7.0 0.002 0.002 12.356 12.368 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.566 10.566 mp_alltoall_z22v 1086 14.0 9.897 10.113 9.897 10.113 vdW_energy 15 10.0 9.988 9.994 9.988 9.994 pw_gpu_ffc 585 13.1 9.329 9.343 9.329 9.343 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 9.249 9.255 pw_gpu_cff 501 12.9 8.860 8.882 8.860 8.882 xc_vxc_pw_create 15 9.0 0.191 0.192 8.685 8.687 potential_pw2rs 15 10.0 0.007 0.007 7.747 7.772 copy_dbcsr_to_fm 16 5.9 0.001 0.001 7.120 7.155 pw_gpu_sf 585 13.1 7.051 7.058 7.051 7.058 pw_gpu_fg 501 12.9 6.653 6.705 6.653 6.705 x_to_yz 585 13.1 1.049 1.050 6.303 6.316 dbcsr_complete_redistribute 46 8.3 1.819 1.879 6.144 6.260 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.923 5.925 yz_to_x 501 12.9 0.857 0.862 5.501 5.700 build_core_ppnl 1 5.0 5.228 5.290 5.228 5.290 xc_rho_set_and_dset_create 15 10.0 0.136 0.137 5.117 5.149 xc_pw_derive 90 11.0 0.001 0.001 5.036 5.040 cp_fm_uplo_to_full 30 8.0 3.696 4.832 3.696 4.832 gspace_mixing 14 5.0 0.146 0.147 4.390 4.390 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=211.379, 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=105.36799999999998, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.005, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=27.145, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.332, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=16.059, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=11.47, 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 2.242 2.285 175.271 175.271 qs_energies 1 2.0 0.000 0.000 172.896 172.898 ls_scf 1 3.0 0.000 0.000 165.064 165.065 ls_scf_main 1 4.0 0.000 0.001 152.857 152.857 density_matrix_trs4 5 5.0 0.004 0.004 122.587 122.601 dbcsr_multiply_generic 95 6.2 0.186 0.186 106.510 106.524 multiply_cannon 95 7.2 1.696 1.814 75.221 75.537 multiply_cannon_loop 95 8.2 0.180 0.181 63.224 63.475 multiply_cannon_multrec 190 9.2 48.471 48.747 54.274 54.593 ls_scf_dm_to_ks 5 5.0 0.000 0.000 28.273 28.297 make_m2s 190 7.2 0.016 0.016 26.391 26.456 make_images 190 8.2 5.839 6.098 25.790 25.857 matrix_ls_to_qs 5 6.0 0.000 0.000 18.929 19.063 dbcsr_complete_redistribute 11 7.5 11.515 11.648 16.117 16.297 matrix_decluster 5 7.0 0.000 0.000 14.702 14.878 arnoldi_extremal 6 6.2 0.000 0.000 12.299 12.300 arnoldi_normal_ev 6 7.2 0.005 0.005 12.299 12.300 build_subspace 12 8.2 0.034 0.034 12.043 12.043 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.362 11.473 make_images_data 190 9.2 0.007 0.007 11.017 11.226 dbcsr_matrix_vector_mult 310 9.0 0.082 0.083 10.892 11.198 rebuild_ks_matrix 6 7.2 0.000 0.000 10.849 10.850 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.849 10.850 hybrid_alltoall_any 201 10.0 7.086 7.280 10.628 10.833 dbcsr_matrix_vector_mult_local 310 10.0 10.366 10.672 10.370 10.676 build_dftb_coulomb 6 9.2 0.871 0.874 10.527 10.528 ls_scf_init_scf 1 4.0 0.000 0.000 10.450 10.451 tb_ewald_overlap 6 10.2 9.365 9.375 9.365 9.375 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.395 8.397 calculate_norms 380 9.2 8.296 8.339 8.296 8.339 dbcsr_finalize 277 7.6 0.097 0.100 8.012 8.061 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.770 7.771 matrix_sqrt_Newton_Schulz 1 6.0 0.001 0.001 7.611 7.615 dbcsr_merge_all 247 8.6 1.615 1.669 7.372 7.437 build_qs_neighbor_lists 1 4.0 0.000 0.000 7.024 7.197 build_neighbor_lists_sab_tbe 1 5.0 6.822 6.999 6.822 6.999 setup_rec_index_2d 190 8.2 5.432 5.443 5.432 5.443 dbcsr_copy 443 8.0 0.977 0.984 5.216 5.263 dbcsr_data_new 3509 9.3 4.870 5.016 4.870 5.016 dbcsr_special_finalize 285 9.2 0.005 0.005 5.002 5.015 dbcsr_sort_indices 643 10.1 4.893 4.906 4.893 4.906 dbcsr_add_d 130 6.0 0.001 0.001 4.699 4.742 dbcsr_mm_accdrv_process 8119 10.0 0.472 0.541 4.719 4.741 dbcsr_add_anytype 130 7.0 1.943 1.951 4.699 4.741 dbcsr_dot 66 6.3 4.013 4.027 4.351 4.507 dbcsr_copy_into_existing 5 8.0 4.226 4.266 4.226 4.267 mp_waitall_1 2666 10.6 3.941 4.232 3.941 4.232 dbcsr_mm_accdrv_process_sort 8119 11.0 4.183 4.201 4.183 4.201 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.812 3.911 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.812 3.910 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.779 3.877 dbcsr_mm_accdrv_init 95 11.2 0.149 0.189 3.779 3.876 tree_to_linear_d 11 10.5 3.672 3.685 3.672 3.685 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=175.271, 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=87.258, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=48.471, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=11.515, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=10.366, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.365, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=8.296, yerr=0.0 Running dbcsr.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/dbcsr_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.004 0.005 52.271 52.271 lib_test 1 2.0 0.000 0.000 52.253 52.266 dbcsr_run_tests 3 3.0 0.000 0.001 52.252 52.264 test_multiplies_multiproc 3 4.0 0.001 0.001 40.425 40.584 dbcsr_multiply_generic 9 5.0 0.002 0.002 31.295 31.305 multiply_cannon 9 6.0 0.328 0.634 20.576 21.238 multiply_cannon_loop 9 7.0 0.003 0.003 18.916 19.305 multiply_cannon_multrec 18 8.0 10.043 10.526 17.788 18.168 dbcsr_make_random_matrix 9 4.0 8.102 8.135 11.674 11.836 dbcsr_finalize 27 5.7 0.001 0.001 7.974 8.181 dbcsr_merge_all 18 6.5 3.897 3.908 7.850 8.056 dbcsr_mm_accdrv_process 8199 9.0 1.584 1.888 7.539 7.630 dbcsr_redistribute 9 5.0 3.782 3.808 6.325 6.328 make_m2s 18 6.0 0.001 0.001 5.346 5.360 make_images 18 7.0 0.369 0.383 5.309 5.324 dbcsr_mm_accdrv_process_sort 8199 10.0 5.171 5.238 5.171 5.238 make_images_data 18 8.0 0.001 0.001 3.157 3.171 hybrid_alltoall_any 18 9.0 2.605 2.625 3.104 3.120 mp_alltoall_d11v 27 6.0 2.243 2.245 2.243 2.245 dbcsr_data_copy_aa2 18 7.5 1.862 2.039 1.862 2.039 tree_to_linear_d 9 7.0 1.942 1.960 1.942 1.960 dbcsr_data_release 507 7.7 1.522 1.543 1.522 1.543 mp_sum_l 61 4.9 0.705 1.344 0.705 1.344 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.704 1.343 dbcsr_data_new 354 7.4 1.051 1.189 1.051 1.189 dbcsr_checksum 6 5.0 1.060 1.073 1.073 1.074 jit_kernel_multiply 5 10.0 0.784 1.063 0.784 1.063 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=52.271, yerr=0.0 Plot: name="dbcsr_timings_6cpu_1gpu", title="Timings of dbcsr with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="rest", label="rest", y=21.276, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=10.043, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=8.102, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=5.171, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.897, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.782, 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 0.045 0.047 217.219 217.219 qs_mol_dyn_low 1 2.0 0.004 0.005 215.469 215.505 qs_forces 6 3.8 0.001 0.001 131.441 131.441 qs_energies 6 4.8 0.001 0.001 123.741 123.741 scf_env_do_scf 6 5.8 0.000 0.000 116.725 116.725 scf_env_do_scf_inner_loop 113 6.2 0.006 0.008 109.448 109.449 velocity_verlet 5 3.0 0.003 0.003 105.668 105.723 rebuild_ks_matrix 119 8.1 0.001 0.001 90.360 90.361 qs_ks_build_kohn_sham_matrix 119 9.1 0.023 0.023 90.360 90.360 qs_ks_update_qs_env 119 7.3 0.001 0.001 85.167 85.167 fft_wrap_pw1pw2 2059 12.4 0.047 0.048 70.760 70.819 fft_wrap_pw1pw2_150 1321 13.9 0.010 0.010 67.821 67.851 qs_vxc_create 119 10.1 0.002 0.002 57.060 57.061 xc_vxc_pw_create 119 11.1 1.621 1.632 57.058 57.059 qmmm_el_coupling 6 3.8 0.000 0.000 44.333 44.341 qmmm_elec_with_gaussian 6 4.8 0.024 0.024 44.327 44.335 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 42.517 42.824 xc_pw_derive 714 13.1 0.011 0.011 39.575 39.587 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.730 10.778 38.101 38.176 qmmm_elec_gaussian_low_G 6 6.8 36.885 37.138 36.885 37.138 qmmm_forces 6 3.8 0.002 0.002 36.928 36.928 qmmm_forces_with_gaussian 6 4.8 0.023 0.023 35.799 36.447 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 34.310 34.966 pw_gpu_r3dc1d_3d_ps 964 14.0 9.673 9.695 32.598 32.615 qmmm_forces_gaussian_low_G 6 6.8 28.479 29.263 28.479 29.263 xc_rho_set_and_dset_create 119 12.1 2.589 2.607 28.682 28.741 xc_pw_divergence 119 12.1 0.006 0.006 26.363 26.410 qs_rho_update_rho_low 119 7.3 0.001 0.001 23.920 24.152 calculate_rho_elec 119 8.3 1.198 1.198 23.919 24.151 mp_alltoall_z22v 2059 16.4 18.570 18.804 18.570 18.804 density_rs2pw 119 9.3 0.009 0.009 17.573 17.790 sum_up_and_integrate 119 10.1 0.005 0.005 16.486 16.495 integrate_v_rspace 119 11.1 0.024 0.025 16.290 16.298 x_to_yz 1095 15.8 2.266 2.289 12.369 12.433 dbcsr_multiply_generic 2598 12.3 0.109 0.112 11.442 11.613 potential_pw2rs 119 12.1 0.035 0.036 10.540 10.543 yz_to_x 964 15.0 1.752 1.771 10.220 10.347 multiply_cannon 2598 13.3 0.248 0.253 9.704 9.980 qs_ks_ddapc 119 10.1 0.003 0.003 9.576 9.579 multiply_cannon_loop 2598 14.3 0.276 0.278 9.168 9.442 pw_gpu_sf 1095 15.8 8.522 8.543 8.522 8.543 pw_gpu_fg 964 15.0 7.753 7.945 7.753 7.945 init_scf_loop 6 6.8 0.000 0.000 7.273 7.273 qs_scf_new_mos 113 7.2 0.001 0.001 7.156 7.156 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.155 7.155 ot_scf_mini 113 9.2 0.002 0.002 6.861 6.862 multiply_cannon_multrec 5196 15.3 3.139 3.181 6.769 6.801 pw_gpu_ffc 1095 15.8 6.462 6.478 6.462 6.478 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.831 5.959 qmmm_forces_with_gaussian_LG 6 7.8 5.831 5.959 5.831 5.959 grid_integrate_task_list 119 12.1 5.725 5.735 5.725 5.735 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 5.631 5.686 qmmm_elec_with_gaussian_LG 6 7.8 5.631 5.686 5.631 5.686 xc_functional_eval 238 13.1 0.003 0.003 5.620 5.644 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.226 5.226 grid_collocate_task_list 119 9.3 5.124 5.136 5.124 5.136 pw_gpu_cff 964 15.0 4.883 4.911 4.883 4.911 pw_poisson_solve 125 9.9 0.004 0.004 4.768 4.783 ot_mini 113 10.2 0.001 0.001 4.782 4.783 init_scf_run 6 5.8 0.000 0.000 4.700 4.700 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.700 4.700 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=217.219, 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=112.88199999999999, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=36.885, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=28.479, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.57, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.73, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.673, yerr=0.0 Summary: Performance test took 43 minutes. Status: OK ---> Removed intermediate container 14982b3f9bd9 ---> 795ff5c6a3da Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in b7fd2fc60d05 ---> Removed intermediate container b7fd2fc60d05 ---> 5a7c6df53fae Step 47/47 : ENTRYPOINT [] ---> Running in 041cd7ee0c56 ---> Removed intermediate container 041cd7ee0c56 ---> 76984a24bfa2 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 76984a24bfa2 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: 2026-08-18 07:13:14+00:00