StartDate: 2026-09-27 00:06:43+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: cd590b06a212a991968e26e6b0d33cf6295a715c CommitTime: 2026-09-27 03:33:47 +0800 CommitAuthor: SY Wang CommitSubject: Docker: Enable FFTW3 for minimal toolchain tester (#6118) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=cd590b06a212a991968e26e6b0d33cf6295a715c SPACK_CACHE=gs://cp2k-spack-cache Build-Cache: Yes Populating docker build cache... done. DEPRECATED: The legacy builder is deprecated and will be removed in a future release. BuildKit is currently disabled; enable it by removing the DOCKER_BUILDKIT=0 environment-variable. Sending build context to Docker daemon 499.8MB Step 1/47 : FROM docker.io/nvidia/cuda:12.9.1-devel-ubuntu24.04 12.9.1-devel-ubuntu24.04: Pulling from nvidia/cuda 32f112e3802c: Pulling fs layer 644e9b203583: Pulling fs layer 02559cd4bc8d: Pulling fs layer 2cd52cbb1ebe: Pulling fs layer 6e8af4fd0a07: Pulling fs layer 15a17189b2df: Pulling fs layer 02cb0e091e33: Pulling fs layer 9c3d619183d2: Pulling fs layer 7f7602a82106: Pulling fs layer 5a2aba542b08: Pulling fs layer 6cb9b761b877: Pulling fs layer 02cb0e091e33: Waiting 9c3d619183d2: Waiting 2cd52cbb1ebe: Waiting 6e8af4fd0a07: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 15a17189b2df: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: 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: Verifying Checksum 02559cd4bc8d: Download complete 6cb9b761b877: Verifying Checksum 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: Verifying Checksum 15a17189b2df: Download complete 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/47 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/47 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/47 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/47 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/47 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/47 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> ae920e0abda3 Step 8/47 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 94839a704e2d Step 9/47 : RUN mkdir scripts ---> Using cache ---> 433a8b0a0499 Step 10/47 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./scripts/ ---> Using cache ---> edd0ada5e677 Step 11/47 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 24b04b2faf10 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 ---> fc882e551a1f Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 09b37797ca06 Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 7e07ba72dc91 Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 4aa7df5edea5 Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> a4564993635f Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> be6a3aa53d2d Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 15d6f607b61d Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 345e2f02e316 Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> 237b14fefa64 Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 3b0ff8fab4e8 Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> c0c17d2970a5 Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 0484afe3045f Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 94f83869b4ac Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> e2d2f0552749 Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 44dba6a51423 Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> cada31b8768c Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> 5525513949e1 Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> a33de196d27b Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 20cc73e72701 Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> b8be3b5a9067 Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> 45000d748725 Step 33/47 : WORKDIR /opt/cp2k ---> Using cache ---> 8c559f598828 Step 34/47 : COPY ./src ./src ---> 374cf8fbed0f Step 35/47 : COPY ./data ./data ---> 2ef9c8372ec3 Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> 83e5160d8fba Step 37/47 : COPY ./cmake ./cmake ---> c769adbc2007 Step 38/47 : COPY ./CMakeLists.txt . ---> bb1a9819390e Step 39/47 : COPY ./CMakePresets.json . ---> a528841ffc3d Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 416a8e76ec7f Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 677d24250f2d ==================== Building CP2K ==================== -- The Fortran compiler identification is GNU 13.3.0 -- The C compiler identification is GNU 13.3.0 -- The CXX compiler identification is GNU 13.3.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/bin/gfortran - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/gcc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/g++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found PkgConfig: /usr/bin/pkg-config (found version "1.8.1") -- Found Python: /usr/bin/python3.12 (found version "3.12.3") found components: Interpreter -- Found MPI_C: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so (found version "5.0") -- Found MPI_CXX: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so (found version "5.0") -- Found MPI_Fortran: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpifort.so (found version "5.0") -- Found MPI: TRUE (found version "5.0") found components: C CXX Fortran -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS _mkl_interface_library _mkl_thread_library _mkl_core_library _mkl_scalapack_library _mkl_blacs_library) -- Checking for module 'openblas' -- Found openblas, version 0.3.34 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Checking for module 'scalapack' -- Package 'mpi', required by 'scalapack', not found Package 'lapack', required by 'scalapack', not found Package 'blas', required by 'scalapack', not found -- Found SCALAPACK: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a -- Found Threads: TRUE -- Using LIBXS + LIBXSMM for Small Matrix Multiplication -- CP2K_WITH_GPU is deprecated in favor of CMAKE_HIP_ARCHITECTURES or CMAKE_CUDA_ARCHITECTURES ------------------------------------------------------------ - DBCSR - ------------------------------------------------------------ -- Found MPI: TRUE (found version "5.0") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- The CUDA compiler identification is NVIDIA 12.9.86 with host compiler GNU 13.3.0 -- Detecting CUDA compiler ABI info -- Detecting CUDA compiler ABI info - done -- Check for working CUDA compiler: /usr/local/cuda/bin/nvcc - skipped -- Detecting CUDA compile features -- Detecting CUDA compile features - done -- Found CUDAToolkit: /usr/local/cuda/targets/x86_64-linux/include (found version "12.9.86") ----------------------------------------------------------- - CUDA - ----------------------------------------------------------- -- GPU architecture number: 70 -- GPU profiling enabled: OFF -- CUDA compiler and libraries found ------------------------------------------------------------ - OPENMP - ------------------------------------------------------------ -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Checking for one of the modules 'elpa_openmp' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "2.2.0") found components: C Fortran -- Found MPI: TRUE (found version "5.0") found components: CXX -- Found OPENBLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Checking for one of the modules 'fftw3' -- Checking for one of the modules 'fftw3f' -- Checking for one of the modules 'fftw3l' -- Checking for one of the modules 'fftw3q' -- Found Fftw: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Boost detected. satisfied by headers bundled with Libint2 distribution -- Found LibGint: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a -- Component omp of Spglib: NOT FOUND -- Component fortran of Spglib: FOUND (LIB_TYPE: static) -- Found package: Spglib -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- multicharge: Find installed package -- toml-f: Find installed package -- s-dftd3: Find installed package -- Found GSL: /opt/cp2k-toolchain/install/gsl-2.8/include (found version "2.8") -- Checking for one of the modules 'libxc>=3.0.0' -- Found LibXC: /opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxc.a (Required is at least version "3.0.0") -- Found LibSPG: /opt/cp2k-toolchain/install/spglib-2.7.0/lib/libsymspg.a -- Found HDF5: hdf5-shared (found version "2.2.0") found components: C -- Found FFTW: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Looking for Fortran sgemm -- Looking for Fortran sgemm - not found -- Found BLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_CUDA: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Checking for one of the modules 's-dftd3' -- Checking for one of the modules 'mctc-lib' -- Found DFTD3: /opt/cp2k-toolchain/install/tblite-0.7.0/lib/libs-dftd3.a -- Checking for one of the modules 'dftd4' -- Checking for one of the modules 'multicharge' -- Found DFTD4: /opt/cp2k-toolchain/install/tblite-0.7.0/lib/libdftd4.a -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so;-lm;-ldl -- Checking for one of the modules 'scalapack' -- Checking for one of the modules 'elpa;elpa_openmp;elpa-openmp-2019.05.001;elpa_openmp-2019.11.001;elpa_openmp-2020.05.001;elpa-2019.05.001;elpa-2019.11.001;elpa-2020.05.001' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so -- Checking for module 'libvdwxc>=0.5.0' -- Found libvdwxc, version 0.5.0 -- Checking for module 'fftw3' -- Found fftw3, version 3.3.11 -- Found LibVDWXC: vdwxc;fftw3 (Required is at least version "0.5.0") -- Setting build type to 'Release' as none was specified. -- Performing Test f2008-norm2 -- Performing Test f2008-norm2 - Success -- Performing Test f2008-block_construct -- Performing Test f2008-block_construct - Success -- Performing Test f2008-contiguous -- Performing Test f2008-contiguous - Success -- Performing Test f95-reshape-order-allocatable -- Performing Test f95-reshape-order-allocatable - Success -- FYPP preprocessor found. -- Adding libxs_jit.F from dependency libxs for compilation -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - Vendor: OpenBLAS - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.34/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so - LAPACK - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.34/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so - MPI - Include directories: /opt/cp2k-toolchain/install/mpich-5.0.1/include - Libraries: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so;/opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so - MPI_F08: Enabled - ScaLAPACK - Vendor: auto - Include directories: - Libraries: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a - Hardware acceleration - Backend: CUDA - GPU architectures: 70 - GPU profiling enabled: OFF - GPU-accelerated modules - ELPA: ON - GRID: ON - DBM: ON - PW: ON - LibXC - Include directories: /opt/cp2k-toolchain/install/libxc-7.1.2/include/ - Libraries: /opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxc.a - Spglib - Include directories: /opt/cp2k-toolchain/install/spglib-2.7.0/include;$ - HDF5 - Include directories: /opt/cp2k-toolchain/install/hdf5-2.2.0/include - Libraries: hdf5-shared - FFTW3 - Include directories: /opt/cp2k-toolchain/install/fftw-3.3.11/include - Libraries: /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a - LIBXS - Include directories: - Libraries: - SpLA - Include directories: /opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include;/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla - Libraries: $;$;$;$;MPI::MPI_CXX;MPI::MPI_C;MPI::MPI_Fortran - SpLA GEMM offloading - DFTD4 - Enabled via TBLITE - Include directories: /opt/cp2k-toolchain/install/tblite-0.7.0/include;/opt/cp2k-toolchain/install/tblite-0.7.0/include/dftd4/GNU-13.3.0 - Libraries: - TBLITE - Include directories: - Libraries: - SIRIUS - Include directories: - Libraries: - COSMA - Include directories: /opt/cp2k-toolchain/install/COSMA-2.8.4-cuda/include - Libraries: MPI::MPI_CXX;costa::costa;$;$;$<$:cosma::BLAS::blas>;$;$<$:Tiled-MM::Tiled-MM>;$<$:Tiled-MM::Tiled-MM>;$<$:semiprof::semiprof>;$<$:cosma::scalapack::scalapack> - Libint2 - Include directories: - Libraries: - LibGint - include directories: /opt/cp2k-toolchain/install/libGint-v1/include - libraries: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a - ELPA - Include directories: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/include/elpa_openmp-2026.02.002 - Libraries: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -------------------------------------------------------------------- - - - Dependencies not included in this build - - - -------------------------------------------------------------------- - DeePMD - PEXSI - ACE (libpace) - LibSMEAGOL - MiMiC - DLA-Future - PLUMED - LibFCI - GauXC - Libvori - LibTorch - TREXIO - OpenPMD - GreenX After building and installing CP2K, run the regtests with: /opt/cp2k/tests/do_regtest.py /opt/cp2k/bin psmp -- Configuring done (13.2s) -- Generating done (0.7s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 677d24250f2d ---> 30404fad7850 Step 42/47 : COPY ./benchmarks ./benchmarks ---> bf0af65a17a5 Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> 9d13d4c4efe9 Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> d360266c57b2 Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in aa59627f3151 ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 cosma libxs libxsmm dbcsr_acc spglib openblas libdftd4 s_dftd3 mctc-lib tblite sirius offload_cuda spla_gemm_offloading libvdwxc hdf5 libGint ========== Checking Benchmark Inputs ========= Found 89 input files and 0 errors. ========== Running Performance Test ========== Plot: name="total_timings_6cpu_1gpu", title="Total Timings with 6 CPU Cores and 1 GPU", ylabel="time [s]" Running H2O-64.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.029 0.031 103.881 103.881 qs_mol_dyn_low 1 2.0 0.004 0.005 103.449 103.452 qs_forces 11 3.9 0.002 0.002 103.399 103.399 qs_energies 11 4.9 0.001 0.002 92.521 92.523 scf_env_do_scf 11 5.9 0.001 0.001 77.393 77.394 velocity_verlet 10 3.0 0.001 0.002 64.484 64.502 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 63.576 63.576 rebuild_ks_matrix 119 8.3 0.001 0.001 27.305 27.306 qs_ks_build_kohn_sham_matrix 119 9.3 0.022 0.022 27.305 27.305 dbcsr_multiply_generic 2286 12.5 0.149 0.151 25.507 25.556 qs_ks_update_qs_env 119 7.6 0.001 0.001 25.318 25.320 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.182 22.199 calculate_rho_elec 119 8.7 0.865 0.869 22.181 22.198 qs_scf_new_mos 108 7.5 0.001 0.001 21.083 21.087 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.082 21.086 ot_scf_mini 108 9.5 0.003 0.003 19.114 19.116 fft_wrap_pw1pw2 1201 11.6 0.024 0.024 16.804 16.832 sum_up_and_integrate 119 10.3 0.004 0.004 14.493 14.538 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.452 14.495 integrate_v_rspace 119 11.3 0.349 0.353 14.397 14.442 init_scf_loop 11 6.9 0.001 0.001 13.757 13.757 multiply_cannon 2286 13.5 0.336 0.339 12.792 12.795 multiply_cannon_loop 2286 14.5 0.268 0.273 11.705 11.710 density_rs2pw 119 9.7 0.008 0.008 10.967 11.082 ot_mini 108 10.5 0.001 0.001 11.044 11.045 make_m2s 4572 13.5 0.045 0.045 11.009 11.019 make_images 4572 14.5 1.128 1.138 10.833 10.842 prepare_preconditioner 11 7.9 0.000 0.000 10.466 10.467 make_preconditioner 11 8.9 0.000 0.000 10.465 10.467 grid_collocate_task_list 119 9.7 10.316 10.392 10.316 10.392 make_full_inverse_cholesky 11 9.9 0.002 0.002 9.402 9.674 pw_gpu_r3dc1d_3d_ps 606 13.1 2.377 2.387 8.594 8.602 pw_gpu_c1dr3d_3d_ps 595 14.2 2.254 2.278 8.179 8.200 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.653 7.777 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.641 7.641 grid_integrate_task_list 119 12.3 7.546 7.595 7.546 7.595 init_scf_run 11 5.9 0.000 0.000 6.851 6.851 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.850 6.850 qs_ot_get_derivative 108 11.5 0.002 0.002 6.714 6.714 potential_pw2rs 119 12.3 0.037 0.038 6.501 6.502 make_images_data 4572 15.5 0.057 0.057 6.445 6.448 multiply_cannon_multrec 4572 15.5 2.026 2.046 6.235 6.251 hybrid_alltoall_any 4572 16.5 4.828 4.837 6.220 6.223 copy_dbcsr_to_fm 153 11.3 0.140 0.143 5.636 5.641 transfer_dbcsr_to_fm 11 10.9 0.025 0.026 5.234 5.235 dbcsr_to_fm_plan_create 11 12.9 4.319 4.430 4.888 4.897 mp_alltoall_z22v 1201 15.6 4.295 4.371 4.295 4.371 ot_diis_step 108 11.5 0.006 0.006 4.306 4.306 wfi_extrapolate 11 7.9 0.001 0.001 4.002 4.002 build_core_ppl_forces 11 5.9 3.861 3.956 3.861 3.956 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.896 3.945 dbcsr_mm_accdrv_process 9594 16.2 0.803 0.954 3.822 3.850 mp_waitall_1 64495 16.9 3.665 3.737 3.665 3.737 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.726 3.728 apply_single 119 13.6 0.001 0.001 3.726 3.727 qs_ot_get_p 119 10.4 0.001 0.001 3.533 3.534 calculate_dm_sparse 119 9.5 0.001 0.001 3.383 3.389 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.358 3.370 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.090 3.090 multiply_cannon_sync_h2d 4572 15.5 3.050 3.084 3.050 3.084 transfer_rs2pw 487 10.6 0.009 0.009 2.672 2.811 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.689 2.690 yz_to_x 606 14.1 0.460 0.464 2.639 2.675 pw_poisson_solve 119 10.3 0.003 0.003 2.665 2.667 x_to_yz 595 15.2 0.501 0.503 2.617 2.650 qs_create_task_list 11 7.9 0.000 0.000 2.498 2.555 generate_qs_task_list 11 8.9 1.167 1.169 2.498 2.554 jit_kernel_multiply 11 15.7 2.429 2.553 2.429 2.553 calculate_first_density_matrix 1 7.0 0.000 0.000 2.388 2.388 transfer_rs2pw_140 130 11.5 1.608 1.636 2.222 2.377 cp_fm_cholesky_invert 11 10.9 2.324 2.324 2.324 2.324 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.314 2.316 qs_ot_p2m_diag 50 11.0 0.085 0.086 2.286 2.288 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.239 2.240 pw_gpu_fg 606 14.1 2.170 2.194 2.170 2.194 dbcsr_complete_redistribute 318 12.2 0.728 0.735 1.822 2.091 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=103.881, 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=72.577, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.316, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.546, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.828, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="dbcsr_to_fm_plan_create", label="dbcsr_to_fm_plan_create", y=4.319, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.295, 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 0.029 0.031 95.563 95.563 qs_mol_dyn_low 1 2.0 0.004 0.004 95.115 95.118 qs_forces 11 3.9 0.002 0.002 95.068 95.068 qs_energies 11 4.9 0.001 0.001 84.106 84.107 scf_env_do_scf 11 5.9 0.001 0.001 68.315 68.316 velocity_verlet 10 3.0 0.001 0.002 60.761 60.778 scf_env_do_scf_inner_loop 96 6.5 0.005 0.008 54.522 54.522 rebuild_ks_matrix 107 8.3 0.001 0.001 25.043 25.043 qs_ks_build_kohn_sham_matrix 107 9.3 0.019 0.020 25.042 25.043 dbcsr_multiply_generic 1966 12.4 0.132 0.133 23.195 23.215 qs_ks_update_qs_env 107 7.6 0.001 0.001 22.893 22.895 qs_scf_new_mos 96 7.5 0.001 0.001 18.742 18.746 qs_scf_loop_do_ot 96 8.5 0.001 0.001 18.741 18.745 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.679 17.696 calculate_rho_elec 107 8.7 0.780 0.783 17.678 17.695 ot_scf_mini 96 9.5 0.003 0.003 16.983 16.983 fft_wrap_pw1pw2 1081 11.6 0.022 0.022 15.248 15.286 init_scf_loop 11 6.9 0.001 0.001 13.732 13.732 sum_up_and_integrate 107 10.3 0.004 0.004 13.449 13.477 integrate_v_rspace 107 11.3 0.318 0.319 13.362 13.388 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.130 13.140 multiply_cannon 1966 13.4 0.303 0.310 11.695 11.708 multiply_cannon_loop 1966 14.4 0.231 0.233 10.765 10.787 prepare_preconditioner 11 7.9 0.000 0.000 10.427 10.437 make_preconditioner 11 8.9 0.000 0.000 10.427 10.437 density_rs2pw 107 9.7 0.007 0.007 9.937 10.049 make_m2s 3932 13.4 0.039 0.040 9.980 9.990 ot_mini 96 10.5 0.001 0.001 9.874 9.875 make_images 3932 14.4 1.027 1.037 9.823 9.833 make_full_inverse_cholesky 11 9.9 0.002 0.002 9.284 9.552 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.603 8.603 pw_gpu_r3dc1d_3d_ps 546 13.1 2.156 2.168 7.835 7.850 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.664 7.805 pw_gpu_c1dr3d_3d_ps 535 14.2 2.031 2.046 7.384 7.436 grid_integrate_task_list 107 12.3 7.160 7.187 7.160 7.187 grid_collocate_task_list 107 9.7 6.932 7.019 6.932 7.019 init_scf_run 11 5.9 0.000 0.000 6.543 6.543 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.543 6.543 qs_ot_get_derivative 96 11.5 0.002 0.002 6.054 6.054 multiply_cannon_multrec 3932 15.4 1.812 1.854 5.889 5.900 potential_pw2rs 107 12.3 0.033 0.033 5.883 5.884 make_images_data 3932 15.4 0.050 0.050 5.842 5.845 hybrid_alltoall_any 3932 16.4 4.361 4.370 5.640 5.645 copy_dbcsr_to_fm 147 11.2 0.142 0.142 5.510 5.512 transfer_dbcsr_to_fm 11 10.9 0.032 0.037 5.117 5.121 dbcsr_to_fm_plan_create 11 12.9 4.108 4.191 4.785 4.796 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.260 4.399 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.937 3.997 build_core_ppl_forces 11 5.9 3.856 3.963 3.856 3.963 mp_alltoall_z22v 1081 15.6 3.864 3.870 3.864 3.870 ot_diis_step 96 11.5 0.005 0.005 3.798 3.798 dbcsr_mm_accdrv_process 8450 16.1 1.015 1.444 3.731 3.781 wfi_extrapolate 11 7.9 0.001 0.001 3.756 3.756 qs_create_task_list 11 7.9 0.000 0.000 3.377 3.458 generate_qs_task_list 11 8.9 1.430 1.433 3.377 3.458 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.365 3.368 apply_single 107 13.6 0.001 0.001 3.364 3.367 mp_waitall_1 55487 16.8 3.290 3.312 3.290 3.312 calculate_dm_sparse 107 9.5 0.001 0.001 3.158 3.161 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.148 3.148 qs_ot_get_p 107 10.4 0.001 0.001 3.070 3.071 multiply_cannon_sync_h2d 3932 15.4 2.749 2.782 2.749 2.782 jit_kernel_multiply 12 15.5 2.182 2.663 2.182 2.663 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.657 2.658 transfer_rs2pw 439 10.6 0.008 0.008 2.469 2.634 pw_poisson_solve 107 10.3 0.003 0.003 2.420 2.422 yz_to_x 546 14.1 0.419 0.422 2.393 2.398 calculate_first_density_matrix 1 7.0 0.000 0.000 2.357 2.357 x_to_yz 535 15.2 0.450 0.451 2.340 2.343 cp_fm_cholesky_invert 11 10.9 2.297 2.297 2.297 2.297 transfer_rs2pw_140 118 11.5 1.465 1.486 2.065 2.242 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.207 2.209 dbcsr_complete_redistribute 306 12.1 0.737 0.777 1.904 2.171 build_core_ppl 11 7.9 2.056 2.099 2.056 2.099 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.032 2.035 pw_gpu_fg 546 14.1 1.996 2.023 1.996 2.023 qs_ot_p2m_diag 44 11.0 0.075 0.075 1.998 1.999 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.704 1.974 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=95.563, 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=69.138, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.16, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.932, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.361, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="dbcsr_to_fm_plan_create", label="dbcsr_to_fm_plan_create", y=4.108, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=3.864, yerr=0.0 Running w64PBE.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/w64PBE_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.043 0.045 244.378 244.378 qs_mol_dyn_low 1 2.0 0.004 0.005 243.662 243.665 qs_forces 11 3.9 0.002 0.002 243.611 243.611 qs_energies 11 4.9 0.001 0.001 212.267 212.268 velocity_verlet 10 3.0 0.001 0.002 191.884 191.902 scf_env_do_scf 11 5.9 0.001 0.002 191.583 191.584 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 165.496 165.496 rebuild_ks_matrix 117 8.5 0.001 0.001 124.949 124.953 qs_ks_build_kohn_sham_matrix 117 9.5 0.022 0.022 124.948 124.953 qs_ks_update_qs_env 120 7.8 0.001 0.001 111.164 111.166 fft_wrap_pw1pw2 2000 12.9 0.048 0.048 69.920 69.966 fft_wrap_pw1pw2_200 1298 14.3 0.008 0.009 66.283 66.338 qs_vxc_create 117 10.5 0.002 0.002 66.081 66.097 xc_vxc_pw_create 117 11.5 1.449 1.458 66.078 66.095 qs_rho_update_rho_low 117 7.9 0.001 0.001 61.744 61.753 calculate_rho_elec 117 8.9 1.227 1.229 61.743 61.752 sum_up_and_integrate 117 10.5 0.005 0.005 44.525 44.559 integrate_v_rspace 117 11.5 0.214 0.214 44.333 44.366 grid_collocate_task_list 117 9.9 42.002 42.123 42.002 42.123 xc_pw_derive 702 13.5 0.009 0.010 38.909 38.937 xc_rho_set_and_dset_create 117 12.5 0.932 0.937 38.294 38.352 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.630 10.675 37.451 37.453 grid_integrate_task_list 117 12.5 33.123 33.153 33.123 33.153 pw_gpu_r3dc1d_3d_ps 947 14.5 9.509 9.516 32.409 32.453 init_scf_loop 14 6.8 0.001 0.001 26.037 26.038 xc_pw_divergence 117 12.5 0.006 0.006 25.937 25.989 mp_alltoall_z22v 2000 16.9 18.726 18.731 18.726 18.731 density_rs2pw 117 9.9 0.009 0.009 18.478 18.602 dbcsr_multiply_generic 2035 12.5 0.144 0.144 18.184 18.222 xc_functional_eval 117 13.5 0.002 0.002 17.169 17.209 pbe_lda_eval 117 14.5 17.168 17.207 17.168 17.207 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 16.561 16.764 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.561 14.561 qs_scf_new_mos 106 7.8 0.001 0.001 13.490 13.497 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.489 13.496 x_to_yz 1053 16.2 2.486 2.487 12.419 12.462 ot_scf_mini 106 9.8 0.003 0.003 12.071 12.074 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.276 11.276 potential_pw2rs 117 12.5 0.059 0.059 10.995 10.999 yz_to_x 947 15.5 1.816 1.821 10.610 10.662 prepare_preconditioner 14 7.8 0.000 0.000 10.542 10.549 make_preconditioner 14 8.8 0.000 0.000 10.542 10.549 multiply_cannon 2035 13.5 0.307 0.309 9.114 9.140 init_scf_run 11 5.9 0.000 0.000 8.930 8.930 scf_env_initial_rho_setup 11 6.9 0.000 0.001 8.929 8.929 build_core_ppl_forces 11 5.9 8.393 8.562 8.393 8.562 pw_gpu_sf 1053 16.2 8.381 8.391 8.381 8.391 multiply_cannon_loop 2035 14.5 0.245 0.247 8.113 8.126 pw_gpu_fg 947 15.5 7.633 7.648 7.633 7.648 make_m2s 4070 13.5 0.042 0.042 7.535 7.548 make_images 4070 14.5 0.996 1.001 7.359 7.372 ot_mini 106 10.8 0.001 0.001 7.319 7.322 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.179 7.255 wfi_extrapolate 11 7.9 0.001 0.002 6.956 6.956 pw_gpu_ffc 1053 16.2 6.004 6.013 6.004 6.013 make_full_inverse_cholesky 14 9.8 0.001 0.001 5.623 5.773 build_overlap_matrix_low 22 6.9 5.252 5.276 5.331 5.355 build_kinetic_matrix_low 22 6.9 5.013 5.026 5.103 5.115 pw_poisson_solve 117 10.5 0.003 0.003 4.711 4.723 pw_gpu_cff 947 15.5 4.596 4.613 4.596 4.613 transfer_rs2pw 479 10.8 0.010 0.010 4.384 4.589 qs_ot_get_derivative 106 11.8 0.002 0.002 4.532 4.535 make_full_single_inverse 14 9.8 0.002 0.002 4.314 4.314 multiply_cannon_multrec 4070 15.5 1.718 1.724 4.201 4.209 pw_derive 1053 13.8 4.045 4.051 4.045 4.051 make_images_data 4070 15.5 0.054 0.055 3.975 3.985 transfer_rs2pw_200 128 11.7 2.650 2.697 3.651 3.859 hybrid_alltoall_any 4070 16.5 2.753 2.771 3.749 3.759 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.721 3.753 copy_dbcsr_to_fm 143 10.8 0.086 0.087 3.597 3.600 mp_waitall_1 57459 16.9 3.458 3.529 3.458 3.529 build_core_ppl 11 7.9 3.266 3.316 3.266 3.316 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 3.234 3.237 transfer_pw2rs 479 13.4 0.006 0.006 3.100 3.101 dbcsr_to_fm_plan_create 14 12.8 2.690 2.741 3.055 3.055 ot_diis_step 106 11.8 0.005 0.005 2.766 2.766 pw_copy 1755 13.0 2.689 2.699 2.689 2.699 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.686 2.688 dbcsr_sym_matrix_vector_mult 1269 12.5 0.036 0.036 2.648 2.649 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.642 2.644 transfer_pw2rs_200 128 14.1 1.603 1.607 2.483 2.484 gev_build_subspace 23 11.5 0.011 0.011 2.467 2.467 qs_create_task_list 11 7.9 0.000 0.000 2.400 2.445 generate_qs_task_list 11 8.9 1.338 1.348 2.399 2.444 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.359 2.366 apply_single 120 13.8 0.001 0.001 2.358 2.366 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.247 2.258 2.253 2.264 dbcsr_mm_accdrv_process 9388 16.2 0.464 0.606 2.221 2.233 pw_poisson_set 118 11.5 0.004 0.005 2.124 2.137 calculate_dm_sparse 117 9.7 0.001 0.001 2.132 2.135 qs_ot_get_derivative_taylor 89 12.9 0.003 0.003 1.999 2.002 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.857 1.857 pw_integral_ab_c1d_c1d_gs 117 11.5 1.801 1.804 1.828 1.834 multiply_cannon_sync_h2d 4070 15.5 1.799 1.813 1.799 1.813 qs_ot_get_p 120 10.5 0.001 0.001 1.726 1.727 pw_axpy 1170 12.0 1.597 1.599 1.597 1.599 dbcsr_complete_redistribute 309 11.8 0.549 0.555 1.373 1.522 dbcsr_special_finalize 6105 15.5 0.035 0.035 1.488 1.494 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.436 1.438 mp_sendrecv_dv 479 12.8 1.228 1.388 1.228 1.388 dbcsr_merge_single_wm 4070 16.5 0.131 0.134 1.376 1.381 jit_kernel_multiply 13 15.1 1.250 1.378 1.250 1.378 calculate_rho_core 11 7.9 0.162 0.163 1.270 1.347 cp_fm_cholesky_invert 14 10.8 1.324 1.324 1.324 1.324 multiply_cannon_metrocomm1 4070 15.5 0.012 0.012 1.285 1.323 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.172 1.323 dbcsr_dot 1125 12.2 1.161 1.161 1.242 1.251 calculate_first_density_matrix 1 7.0 0.000 0.000 1.160 1.160 dbcsr_sort_data 4070 17.5 0.962 0.965 0.962 0.965 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.949 0.949 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.819 0.819 qs_ot_p2m_diag 19 11.0 0.035 0.035 0.817 0.817 dbcsr_copy 7812 13.3 0.204 0.206 0.799 0.807 build_core_ppnl_forces 11 5.9 0.769 0.786 0.769 0.786 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.774 0.776 calculate_ptrace_kp 234 9.5 0.001 0.001 0.773 0.775 grid_create_task_list 11 9.9 0.749 0.770 0.749 0.770 mp_sum_d 3821 11.6 0.497 0.758 0.497 0.758 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.604 0.747 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.688 0.694 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.693 0.693 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.663 0.663 cp_fm_diag_elpa_base 19 14.0 0.653 0.655 0.662 0.662 cp_fm_cholesky_decompose 28 10.5 0.656 0.658 0.656 0.658 make_images_pack 4070 15.5 0.632 0.642 0.646 0.656 qs_init_subsys 1 2.0 0.001 0.001 0.627 0.627 dbcsr_finalize 4471 13.9 0.059 0.059 0.624 0.626 qs_env_setup 1 3.0 0.000 0.000 0.620 0.620 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.619 0.620 pw_env_rebuild 1 5.0 0.000 0.000 0.619 0.620 pw_grid_setup 4 6.0 0.000 0.000 0.594 0.595 cp_fm_uplo_to_full 47 13.4 0.440 0.595 0.440 0.595 pw_grid_setup_internal 4 7.0 0.007 0.007 0.582 0.583 transfer_rs2pw_70 117 11.9 0.391 0.392 0.566 0.569 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.561 0.561 dbcsr_copy_into_existing 22 7.9 0.539 0.545 0.539 0.546 acc_transpose_blocks 4070 15.5 0.022 0.022 0.533 0.539 make_basis_sm 14 9.3 0.001 0.001 0.535 0.535 dbcsr_merge_all 4084 15.1 0.176 0.177 0.531 0.533 pw_zero 585 13.0 0.523 0.527 0.523 0.527 dbcsr_mm_accdrv_process_sort 9388 17.2 0.508 0.510 0.508 0.510 calculate_ecore_overlap 22 5.9 0.001 0.001 0.260 0.508 mp_alltoall_d11v 1442 13.8 0.477 0.483 0.477 0.483 transfer_pw2rs_70 117 14.5 0.312 0.312 0.478 0.478 pw_grid_sort 4 8.0 0.344 0.345 0.467 0.469 dbcsr_sort_indices 10772 16.5 0.429 0.430 0.429 0.430 ot_scf_init 14 7.8 0.002 0.002 0.414 0.420 parallel_gemm_fm_cosma 96 8.9 0.406 0.408 0.406 0.408 compute_matrix_w 11 5.9 0.000 0.000 0.389 0.390 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.389 0.390 mp_sum_l 6134 13.5 0.358 0.384 0.358 0.384 reorthogonalize_vectors 10 9.0 0.000 0.000 0.380 0.380 mp_alltoall_i22 476 13.8 0.199 0.349 0.199 0.349 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.225 0.227 0.344 0.346 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.329 0.331 dbcsr_add_d 1795 13.1 0.003 0.003 0.320 0.321 dbcsr_add_anytype 1795 14.1 0.171 0.173 0.317 0.318 mp_alltoall_i 14 13.8 0.267 0.317 0.267 0.317 distribute_tasks 11 9.9 0.298 0.305 0.298 0.305 pw_scale 468 12.0 0.292 0.295 0.292 0.295 integrate_v_core_rspace 11 7.9 0.069 0.069 0.282 0.282 setup_rec_index_2d 4070 14.5 0.278 0.279 0.278 0.279 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.262 0.265 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.260 0.261 dbcsr_mm_multrec_finalize 2035 17.5 0.022 0.023 0.257 0.260 acc_transpose_blocks_kernels 4070 16.5 0.051 0.052 0.253 0.259 pw_multiply_with 117 11.5 0.253 0.255 0.253 0.255 dbcsr_make_untransposed_blocks 2481 13.4 0.241 0.241 0.252 0.252 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=244.378, yerr=0.0 Plot: name="w64PBE_timings_6cpu_1gpu", title="Timings of w64PBE with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="rest", label="rest", y=122.72899999999998, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.002, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.123, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.726, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=17.168, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.63, 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 0.191 0.196 998.230 998.231 qs_mol_dyn_low 1 2.0 0.004 0.004 995.886 995.889 qs_forces 11 3.9 0.002 0.002 995.836 995.836 qs_energies 11 4.9 0.001 0.001 896.227 896.227 scf_env_do_scf 11 5.9 0.001 0.002 858.109 858.109 velocity_verlet 10 3.0 0.002 0.002 793.445 793.462 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 769.326 769.326 rebuild_ks_matrix 117 8.5 0.001 0.001 715.306 715.314 qs_ks_build_kohn_sham_matrix 117 9.5 0.023 0.024 715.305 715.313 qs_ks_update_qs_env 119 7.8 0.001 0.001 629.836 629.845 qs_vxc_create 117 10.5 0.002 0.003 475.652 475.665 xc_vxc_pw_create 117 11.5 4.592 4.597 475.650 475.662 fft_wrap_pw1pw2 3053 12.6 0.075 0.076 430.902 431.292 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 413.085 413.575 xc_rho_set_and_dset_create 117 12.5 5.957 5.968 347.712 347.826 xc_functional_eval 234 13.5 0.004 0.004 245.724 245.818 libxc_spin_unpolarized_eval 234 14.5 245.715 245.809 245.721 245.815 qs_rho_update_rho_low 117 7.9 0.001 0.001 225.759 225.760 calculate_rho_elec 234 8.9 6.714 6.718 225.758 225.759 pw_gpu_c1dr3d_3d_ps 1521 15.1 119.775 120.147 216.172 216.179 pw_gpu_r3dc1d_3d_ps 1532 14.1 121.354 121.712 214.635 215.018 sum_up_and_integrate 117 10.5 0.008 0.008 186.334 186.464 integrate_v_rspace 234 11.5 0.427 0.428 185.471 185.607 xc_pw_derive 702 13.5 0.012 0.012 184.875 185.072 density_rs2pw 234 9.9 0.022 0.022 164.541 164.865 xc_pw_divergence 117 12.5 0.007 0.007 122.091 122.330 potential_pw2rs 234 12.5 0.285 0.285 96.496 96.589 init_scf_loop 13 6.8 0.001 0.001 88.734 88.734 grid_integrate_task_list 234 12.5 88.548 88.591 88.548 88.591 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 86.229 86.230 mp_alltoall_z22v 3053 16.6 73.507 73.892 73.507 73.892 grid_collocate_task_list 234 9.9 54.351 54.699 54.351 54.699 x_to_yz 1521 16.1 9.135 9.148 45.154 45.544 yz_to_x 1532 15.1 7.676 7.712 45.164 45.208 transfer_rs2pw 947 10.9 0.021 0.021 35.553 35.921 transfer_rs2pw_400 245 11.8 25.559 25.638 30.965 31.313 pw_gpu_sf 1521 16.1 31.198 31.223 31.198 31.223 pw_gpu_fg 1532 15.1 30.701 30.758 30.701 30.758 transfer_pw2rs 947 13.5 0.016 0.017 29.031 29.033 transfer_pw2rs_400 245 14.3 20.659 20.823 25.751 25.763 init_scf_run 11 5.9 0.000 0.000 24.508 24.508 scf_env_initial_rho_setup 11 6.9 0.000 0.001 24.508 24.508 wfi_extrapolate 11 7.9 0.001 0.001 20.928 20.928 pw_gpu_ffc 1521 16.1 20.018 20.018 20.018 20.018 dbcsr_multiply_generic 2100 12.6 0.144 0.146 18.366 18.486 pw_poisson_solve 117 10.5 0.003 0.003 17.359 17.367 pw_gpu_cff 1532 15.1 17.266 17.277 17.266 17.277 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.011 14.162 qs_scf_new_mos 106 7.8 0.001 0.001 13.598 13.607 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.597 13.606 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 13.208 13.370 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.132 13.132 pw_derive 1053 13.8 12.184 12.210 12.184 12.210 ot_scf_mini 106 9.8 0.003 0.003 12.185 12.191 prepare_preconditioner 13 7.8 0.000 0.000 9.955 9.956 make_preconditioner 13 8.8 0.000 0.000 9.955 9.956 multiply_cannon 2100 13.6 0.305 0.314 9.125 9.149 pw_copy 2223 13.1 9.126 9.134 9.126 9.134 mp_waitall_1 59747 17.0 8.550 8.684 8.550 8.684 pw_integral_ab_c1d_c1d_gs 117 11.5 8.101 8.145 8.277 8.279 multiply_cannon_loop 2100 14.6 0.248 0.251 8.127 8.169 make_m2s 4200 13.6 0.043 0.044 7.373 7.387 ot_mini 106 10.8 0.001 0.001 7.348 7.354 make_images 4200 14.6 0.966 0.968 7.197 7.211 mp_sendrecv_dv 947 12.9 6.609 7.052 6.609 7.052 qs_env_update_s_mstruct 11 6.9 0.000 0.000 6.849 6.884 pw_poisson_set 118 11.5 0.006 0.006 6.712 6.719 build_core_ppl_forces 11 5.9 6.102 6.268 6.102 6.268 pw_axpy 1638 11.7 5.947 5.948 5.947 5.948 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 5.913 5.939 make_full_inverse_cholesky 13 9.8 0.000 0.000 5.438 5.578 calculate_rho_core 11 7.9 0.437 0.438 4.892 4.913 qs_ot_get_derivative 106 11.8 0.002 0.002 4.592 4.599 build_overlap_matrix_low 22 6.9 4.498 4.519 4.571 4.593 build_kinetic_matrix_low 22 6.9 4.365 4.366 4.448 4.449 multiply_cannon_multrec 4200 15.6 1.752 1.759 4.219 4.228 make_full_single_inverse 13 9.8 0.002 0.002 3.945 3.946 transfer_rs2pw_140 234 11.9 2.908 2.916 3.867 3.902 make_images_data 4200 15.6 0.056 0.056 3.878 3.888 hybrid_alltoall_any 4200 16.6 2.697 2.714 3.651 3.663 copy_dbcsr_to_fm 138 10.8 0.083 0.088 3.578 3.590 transfer_dbcsr_to_fm 13 10.8 0.003 0.005 3.227 3.230 dbcsr_to_fm_plan_create 13 12.8 2.699 2.836 3.029 3.034 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.844 2.900 ot_diis_step 106 11.8 0.006 0.006 2.735 2.735 transfer_pw2rs_140 234 14.5 1.710 1.711 2.640 2.648 build_core_ppl 11 7.9 2.511 2.538 2.511 2.538 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.484 2.484 dbcsr_sym_matrix_vector_mult 1206 12.5 0.034 0.034 2.444 2.445 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.309 2.319 apply_single 119 13.8 0.001 0.001 2.309 2.318 gev_build_subspace 22 11.5 0.010 0.010 2.294 2.295 dbcsr_mm_accdrv_process 9484 16.3 0.398 0.477 2.206 2.222 pw_zero 702 12.6 2.123 2.125 2.123 2.125 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.115 2.121 calculate_dm_sparse 117 9.7 0.001 0.001 2.113 2.116 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.096 2.101 2.102 2.107 qs_init_subsys 1 2.0 0.001 0.001 2.069 2.069 qs_env_setup 1 3.0 0.000 0.000 2.057 2.058 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.056 2.058 pw_env_rebuild 1 5.0 0.000 0.000 2.056 2.058 pw_grid_setup 4 6.0 0.000 0.000 1.990 1.992 pw_grid_setup_internal 4 7.0 0.031 0.031 1.957 1.957 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.828 1.829 qs_ot_get_p 119 10.6 0.001 0.001 1.805 1.815 multiply_cannon_sync_h2d 4200 15.6 1.810 1.812 1.810 1.812 qs_create_task_list 11 7.9 0.000 0.000 1.726 1.783 generate_qs_task_list 11 8.9 0.881 0.889 1.726 1.783 pw_grid_sort 4 8.0 1.168 1.187 1.586 1.611 dbcsr_special_finalize 6300 15.6 0.035 0.035 1.464 1.465 dbcsr_complete_redistribute 299 11.7 0.528 0.538 1.315 1.455 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.420 1.422 mp_sum_d 3883 11.6 0.964 1.417 0.964 1.417 jit_kernel_multiply 13 15.2 1.302 1.395 1.302 1.395 dbcsr_merge_single_wm 4200 16.6 0.129 0.134 1.349 1.351 multiply_cannon_metrocomm1 4200 15.6 0.012 0.012 1.278 1.314 integrate_v_core_rspace 11 7.9 0.150 0.150 1.304 1.305 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.119 1.260 dbcsr_dot 1134 12.2 1.150 1.150 1.226 1.233 cp_fm_cholesky_invert 13 10.8 1.217 1.217 1.217 1.217 calculate_first_density_matrix 1 7.0 0.000 0.000 1.147 1.148 pw_scale 585 11.9 1.086 1.088 1.086 1.088 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=998.23, 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=349.331, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=245.715, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=121.354, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=119.775, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.548, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=73.507, yerr=0.0 Running ZnO.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/ZnO_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.027 0.029 85.711 85.711 qs_energies 1 2.0 0.001 0.001 84.372 84.372 scf_env_do_scf 1 3.0 0.000 0.000 83.375 83.375 scf_env_do_scf_inner_loop 10 4.0 0.004 0.004 83.375 83.375 qs_scf_new_mos_kp 10 5.0 0.000 0.000 80.830 80.897 do_general_diag_kp 10 6.0 32.524 32.756 80.830 80.897 cp_cfm_geeig_local 15085 7.0 29.776 29.779 29.776 29.779 kpoint_density_transform 10 7.0 0.015 0.016 16.615 16.626 kpoint_density_transform_regul 10 8.0 0.148 0.155 16.572 16.572 kp_density_fft 10 9.0 1.940 1.948 13.144 13.144 k_grid_to_cell_fft 910 10.0 2.559 2.569 9.246 9.312 fft3d_s 28881 11.0 6.662 6.716 6.687 6.743 mp_alltoall_z11v 910 10.0 1.958 2.033 1.958 2.033 qs_ks_update_qs_env 10 5.0 0.000 0.000 1.870 1.937 rebuild_ks_matrix 10 6.0 0.000 0.000 1.722 1.789 qs_ks_build_kohn_sham_matrix 10 7.0 0.008 0.008 1.722 1.789 copy_fm_to_dbcsr 8860 9.0 0.047 0.048 1.709 1.723 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="ZnO", label="ZnO", y=85.711, yerr=0.0 Plot: name="ZnO_timings_6cpu_1gpu", title="Timings of ZnO with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="rest", label="rest", y=12.232, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="do_general_diag_kp", label="do_general_diag_kp", y=32.524, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="cp_cfm_geeig_local", label="cp_cfm_geeig_local", y=29.776, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="fft3d_s", label="fft3d_s", y=6.662, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="k_grid_to_cell_fft", label="k_grid_to_cell_fft", y=2.559, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="mp_alltoall_z11v", label="mp_alltoall_z11v", y=1.958, yerr=0.0 Running GW_PBE_4benzene.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/GW_PBE_4benzene_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.020 0.023 102.437 102.437 qs_energies 1 2.0 0.000 0.000 102.117 102.118 mp2_main 1 3.0 0.000 0.000 95.123 95.124 mp2_gpw_main 1 4.0 0.000 0.000 93.456 93.457 rpa_ri_compute_en 1 5.0 0.000 0.000 85.539 85.540 rpa_num_int 1 6.0 0.001 0.001 85.530 85.531 dbt_total 2336 9.6 0.022 0.022 68.490 68.490 compute_mat_P_omega 1 7.0 0.001 0.002 68.216 68.217 compute_mat_P_omega_contract 10 8.0 5.101 5.130 67.863 67.875 dbt_contract 787 11.0 0.050 0.050 45.271 45.273 dbt_tas_total 1149 12.2 0.144 0.144 35.455 35.455 dbt_tas_multiply 807 12.1 0.003 0.003 34.758 34.759 dbt_tas_dbm 807 14.1 0.006 0.006 27.255 27.256 dbm_multiply 807 16.1 25.934 26.075 25.934 26.075 dbt_copy 1107 10.7 0.067 0.068 23.567 23.724 compute_mat_P_omega_calc_M_occ 250 9.0 5.111 5.133 23.653 23.653 dbt_tas_mm_1N 524 15.1 0.003 0.003 17.537 17.761 dbt_reshape 594 11.8 6.398 6.519 15.763 15.820 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 14.954 14.955 compute_QP_energies 1 7.0 0.000 0.000 11.866 11.866 compute_self_energy_cubic_gw 1 8.0 0.117 0.119 11.865 11.866 dbt_tas_reserve_blocks_index 3266 14.3 0.637 0.651 10.367 10.476 dbm_reserve_blocks 3634 15.3 10.011 10.132 10.011 10.132 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.820 8.821 dbt_crop 1042 12.0 6.401 6.450 8.572 8.649 dbt_reserve_blocks_index 2347 13.0 0.303 0.306 8.554 8.621 dbt_reserve_blocks_index_array 2289 12.1 0.011 0.012 8.346 8.431 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 7.907 7.907 mp_waitall_2 2656 15.9 7.561 7.582 7.561 7.582 dbt_tas_mm_2 251 15.0 0.003 0.003 7.530 7.530 dbt_communicate_buffer 594 12.8 0.012 0.013 6.882 6.902 scf_env_do_scf 1 3.0 0.000 0.000 6.439 6.439 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.438 6.438 contract_cubic_gw 21 9.0 0.000 0.000 5.648 5.648 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.435 5.464 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.237 5.255 dbt_tas_copy 511 11.5 2.473 2.488 4.411 4.463 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.386 4.451 multiply_cannon 30 9.1 0.012 0.013 4.195 4.261 multiply_cannon_loop 30 10.1 0.004 0.004 4.141 4.207 multiply_cannon_multrec 60 11.1 0.227 0.232 3.601 3.668 get_2c_integrals 1 6.0 0.000 0.000 3.557 3.557 qs_scf_new_mos 17 5.0 0.001 0.001 3.437 3.495 dbcsr_mm_accdrv_process 328 12.3 0.022 0.022 3.103 3.163 jit_kernel_multiply 17 11.6 3.075 3.135 3.075 3.135 compute_2c_integrals 1 7.0 0.000 0.000 2.820 2.820 trace_sigma_gw 21 9.0 0.362 0.381 2.658 2.658 mp_sync 8688 11.6 2.410 2.563 2.410 2.563 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.457 2.459 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.446 2.446 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.416 2.417 rebuild_ks_matrix 17 6.0 0.000 0.000 2.408 2.409 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.213 0.213 2.250 2.392 convert_to_new_pgrid 2421 14.1 0.035 0.036 2.359 2.376 dbm_copy 1614 15.1 2.324 2.341 2.324 2.341 fill_fm_L_from_L_loc_non_block 1 8.0 0.000 0.000 2.323 2.340 fill_fm_L_from_L_loc_non_block 1 9.0 2.229 2.245 2.229 2.245 build_3c_integrals 5 6.0 1.445 1.489 2.091 2.232 dbt_split_copyback 70 10.6 0.853 0.858 2.116 2.140 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=102.437, 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=46.132, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=25.934, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.011, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=7.561, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.401, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=6.398, 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 0.024 192.874 192.874 qs_forces 1 2.0 0.000 0.000 192.423 192.423 rebuild_ks_matrix 7 6.6 0.000 0.000 188.456 188.457 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 188.456 188.457 hfx_ks_matrix 7 8.6 0.000 0.000 184.606 184.606 dbt_total 849 11.0 0.009 0.009 137.923 137.923 hfx_ri_update_ks 7 9.6 0.000 0.000 104.075 104.075 hfx_ri_update_ks_Pmat 7 10.6 21.115 21.149 104.070 104.070 qs_energies 1 3.0 0.000 0.000 99.527 99.527 scf_env_do_scf 1 4.0 0.000 0.000 97.626 97.626 qs_ks_update_qs_env 8 6.0 0.000 0.000 95.608 95.608 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 92.855 92.855 hfx_ri_update_forces 1 7.0 1.067 1.072 80.530 80.530 dbt_contract 207 12.4 0.050 0.050 79.235 79.235 dbt_tas_total 369 13.4 0.077 0.078 65.743 65.743 dbt_tas_multiply 216 13.5 0.001 0.001 62.917 62.917 dbt_copy 423 11.8 0.044 0.044 54.010 54.453 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 52.056 52.056 dbt_tas_dbm 216 15.5 0.002 0.002 48.921 48.922 hfx_ri_forces_Pmat_3c 1 8.0 3.186 3.194 47.630 47.633 dbm_multiply 216 17.5 46.073 46.117 46.073 46.117 init_scf_loop 2 5.0 0.000 0.000 45.569 45.569 dbt_reshape 175 13.2 18.251 18.287 41.248 41.511 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 28.813 28.813 precalc_derivatives 1 8.0 1.786 1.786 26.896 26.896 mp_waitall_2 1022 16.5 21.581 21.624 21.581 21.624 dbt_tas_mm_2 91 16.5 0.001 0.001 20.059 20.059 dbt_communicate_buffer 175 14.2 0.004 0.005 17.585 17.623 dbt_tas_reserve_blocks_index 1323 15.4 1.611 1.617 17.258 17.575 dbm_reserve_blocks 1491 16.3 16.274 16.589 16.274 16.589 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 16.318 16.318 dbt_crop 372 13.7 12.498 12.533 16.251 16.261 dbt_tas_mm_3T 77 17.1 0.001 0.001 15.485 15.652 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 14.917 14.918 build_3c_derivatives 3 9.0 2.394 2.477 14.694 14.698 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 14.249 14.249 dbt_reserve_blocks_index 889 14.5 0.572 0.575 13.925 14.247 dbt_reserve_blocks_index_array 859 13.5 0.007 0.007 13.645 13.960 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.026 11.055 dbt_tas_copy 248 12.5 4.131 4.180 7.782 7.828 mp_sync 2901 12.8 6.228 6.865 6.228 6.865 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.266 5.266 dbt_tas_replicate 168 15.1 2.295 2.296 5.153 5.176 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.538 4.541 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.640 1.641 4.309 4.311 dbt_tas_communicate_buffer 336 16.2 0.005 0.005 4.014 4.019 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=192.874, 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=69.58, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=46.073, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=21.581, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=21.115, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=18.251, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=16.274, 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 0.011 0.012 104.314 104.314 qs_energies 1 2.0 0.000 0.000 104.123 104.123 mp2_main 1 3.0 0.000 0.000 95.567 95.567 mp2_gpw_main 1 4.0 0.001 0.001 95.014 95.014 mp2_ri_gpw_compute_in 1 5.0 0.557 0.561 50.804 50.850 mp2_ri_gpw_compute_en 1 5.0 0.092 0.092 44.148 44.195 mp2_ri_gpw_compute_in_loop 1 6.0 0.013 0.013 42.614 42.656 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.958 13.004 41.470 41.473 dbcsr_multiply_generic 2666 8.0 0.160 0.162 22.178 22.238 ao_to_mo_and_store_B_mult_1 1328 7.0 0.014 0.015 21.266 21.325 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.735 0.736 16.496 16.593 mp2_eri_3c_integrate_gpw 1328 7.0 0.018 0.018 15.932 15.970 local_gemm 1040 8.0 15.761 15.857 15.761 15.857 make_m2s 5332 9.0 0.057 0.059 12.462 12.573 make_images 5332 10.0 2.177 2.183 12.280 12.387 multiply_cannon 2666 9.0 0.400 0.403 9.053 9.113 make_images_data 5332 11.0 0.069 0.072 8.434 8.525 hybrid_alltoall_any 5332 12.0 8.239 8.324 8.264 8.350 multiply_cannon_loop 2666 10.0 0.198 0.199 7.938 7.997 integrate_v_rspace 1338 8.0 1.031 1.036 7.814 7.826 fft_wrap_pw1pw2 26668 10.4 0.146 0.151 7.561 7.710 get_2c_integrals 1 6.0 0.005 0.005 7.614 7.633 scf_env_do_scf 1 3.0 0.000 0.000 7.630 7.631 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 7.629 7.631 compute_2c_integrals 1 7.0 0.008 0.008 7.042 7.042 collocate_function 1328 8.0 4.909 4.990 6.946 7.023 compute_2c_integrals_loop_lm 1 8.0 0.023 0.023 6.769 6.868 mp2_eri_2c_integrate_gpw 1 9.0 2.077 2.148 6.746 6.845 qs_scf_new_mos 10 5.0 0.000 0.000 5.922 5.928 mp2_ri_gpw_compute_en_comm 221 7.0 1.048 1.053 5.806 5.913 grid_integrate_task_list 1338 9.0 5.454 5.472 5.454 5.472 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.713 3.715 5.170 5.184 mp2_ri_gpw_compute_en_ener 1040 7.0 5.042 5.085 5.042 5.085 fft_wrap_pw1pw2_20 10647 11.4 0.023 0.024 4.406 4.537 multiply_cannon_multrec 2676 11.0 1.863 1.945 3.968 4.023 pw_gpu_r3dc1d_3d 13282 12.2 3.705 3.856 3.705 3.856 mp_sendrecv_dm3 442 8.0 3.729 3.831 3.729 3.831 copy_dbcsr_to_fm 1351 8.0 0.090 0.090 3.360 3.382 eigensolver 11 5.8 0.001 0.001 3.354 3.358 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.669 2.670 cp_fm_diag_elpa_base 11 7.8 2.582 2.601 2.668 2.668 potential_pw2rs 2666 10.0 0.102 0.103 2.647 2.656 pw_gpu_c1dr3d_3d 13280 12.7 2.629 2.635 2.629 2.635 replicate_iaK_2intgroup 1 6.0 2.103 2.118 2.244 2.262 fft_wrap_pw1pw2_10 15957 11.5 0.020 0.021 2.219 2.242 collocate_single_gaussian 1328 10.0 0.097 0.099 2.221 2.229 fill_local_i_aL 884 7.5 2.196 2.201 2.196 2.201 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.111 2.126 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=104.314, yerr=0.0 Plot: name="RI-MP2_ammonia_timings_6cpu_1gpu", title="Timings of RI-MP2_ammonia with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="rest", label="rest", y=56.85999999999999, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=15.761, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="mp2_ri_gpw_compute_en_RI_loop", label="mp2_ri_gpw_compute_en_RI_loop", y=12.958, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.239, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.454, 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=5.042, 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 0.083 0.086 192.886 192.886 qs_energies 1 2.0 0.000 0.000 191.810 191.811 scf_env_do_scf 1 3.0 0.000 0.000 177.982 177.983 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 177.982 177.983 qs_ks_update_qs_env 15 5.0 0.000 0.000 83.534 83.541 rebuild_ks_matrix 15 6.0 0.000 0.000 83.332 83.339 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 83.332 83.339 qs_scf_new_mos 15 5.0 0.137 0.156 63.069 63.105 fft_wrap_pw1pw2 1056 10.6 0.028 0.029 52.314 52.319 eigensolver 15 6.0 0.002 0.002 45.287 45.349 sum_up_and_integrate 15 8.0 0.001 0.001 40.921 40.939 integrate_v_rspace 15 9.0 0.047 0.048 40.895 40.912 qs_vxc_create 15 8.0 0.100 0.111 40.870 40.878 grid_integrate_task_list 15 10.0 33.669 33.676 33.669 33.676 calculate_dispersion_nonloc 15 9.0 1.201 1.204 32.314 32.316 qs_rho_update_rho_low 16 5.0 0.000 0.000 28.820 28.820 calculate_rho_elec 16 6.0 0.178 0.179 28.820 28.820 cp_fm_diag_elpa 15 7.0 0.000 0.000 27.558 27.562 cp_fm_diag_elpa_base 15 8.0 25.759 26.331 27.552 27.553 fft_wrap_pw1pw2_150 735 11.8 0.004 0.005 27.131 27.136 pw_gpu_c1dr3d_3d_ps 555 12.6 5.500 5.500 26.798 26.835 pw_gpu_r3dc1d_3d_ps 501 12.5 5.317 5.633 25.482 25.514 grid_collocate_task_list 16 7.0 17.290 17.297 17.290 17.297 cp_fm_cholesky_restore 45 7.0 15.854 16.563 15.854 16.563 copy_dbcsr_to_fm 16 5.9 0.498 0.504 15.263 15.265 dbcsr_to_fm_plan_create 16 6.9 12.821 12.848 14.262 14.317 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 13.198 13.266 vdW_theta_forward 15 10.0 0.592 0.594 12.185 12.192 density_rs2pw 16 7.0 0.002 0.002 11.336 11.351 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 9.959 9.959 vdW_theta_inverse 15 10.0 0.403 0.403 9.841 9.843 mp_alltoall_z22v 1056 14.6 9.095 9.181 9.095 9.181 pw_gpu_ffc 555 13.6 8.759 8.843 8.759 8.843 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.626 8.712 xc_vxc_pw_create 15 9.0 0.180 0.183 8.455 8.457 pw_gpu_cff 501 13.5 8.353 8.427 8.353 8.427 potential_pw2rs 15 10.0 0.007 0.007 7.179 7.189 pw_gpu_sf 555 13.6 6.699 6.721 6.699 6.721 pw_gpu_fg 501 13.5 6.626 6.669 6.626 6.669 x_to_yz 555 13.6 0.977 0.981 5.807 5.875 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.419 5.420 yz_to_x 501 13.5 0.868 0.876 5.132 5.300 xc_pw_derive 90 11.0 0.001 0.001 4.982 4.999 xc_rho_set_and_dset_create 15 10.0 0.130 0.133 4.916 4.948 build_core_ppnl 1 5.0 4.886 4.930 4.886 4.930 cp_fm_uplo_to_full 30 8.0 3.666 4.880 3.666 4.880 gspace_mixing 14 5.0 0.126 0.126 4.148 4.148 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=192.886, 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=87.493, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.669, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=25.759, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.29, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=15.854, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="dbcsr_to_fm_plan_create", label="dbcsr_to_fm_plan_create", y=12.821, 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 2.123 2.267 158.275 158.275 qs_energies 1 2.0 0.000 0.000 155.920 155.920 ls_scf 1 3.0 0.000 0.000 148.876 148.876 ls_scf_main 1 4.0 0.000 0.001 137.680 137.680 density_matrix_trs4 5 5.0 0.003 0.003 109.664 109.682 dbcsr_multiply_generic 95 6.2 0.157 0.159 94.773 94.780 multiply_cannon 95 7.2 1.916 2.251 66.570 66.713 multiply_cannon_loop 95 8.2 0.168 0.170 55.783 55.904 multiply_cannon_multrec 190 9.2 42.165 42.229 47.282 47.334 ls_scf_dm_to_ks 5 5.0 0.000 0.000 26.151 26.172 make_m2s 190 7.2 0.015 0.015 23.949 23.975 make_images 190 8.2 5.274 5.403 23.415 23.445 matrix_ls_to_qs 5 6.0 0.000 0.000 17.224 17.322 dbcsr_complete_redistribute 11 7.5 10.233 10.327 14.587 14.686 matrix_decluster 5 7.0 0.000 0.000 13.273 13.368 arnoldi_extremal 6 6.2 0.000 0.000 11.368 11.369 arnoldi_normal_ev 6 7.2 0.005 0.005 11.368 11.369 build_subspace 12 8.2 0.032 0.032 11.144 11.145 qs_ks_update_qs_env 6 6.2 0.000 0.000 10.733 10.810 rebuild_ks_matrix 6 7.2 0.000 0.000 10.389 10.392 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.389 10.392 dbcsr_matrix_vector_mult 310 9.0 0.073 0.074 10.092 10.182 build_dftb_coulomb 6 9.2 0.788 0.793 10.097 10.100 make_images_data 190 9.2 0.006 0.006 9.919 10.074 hybrid_alltoall_any 201 10.0 6.572 6.598 9.520 9.685 dbcsr_matrix_vector_mult_local 310 10.0 9.584 9.675 9.588 9.679 ls_scf_init_scf 1 4.0 0.000 0.000 9.406 9.407 tb_ewald_overlap 6 10.2 9.048 9.109 9.048 9.109 calculate_norms 380 9.2 7.855 7.880 7.855 7.880 dbcsr_finalize 277 7.6 0.102 0.102 7.624 7.690 ls_scf_init_matrix_S 1 5.0 0.000 0.000 7.561 7.567 dbcsr_merge_all 247 8.6 1.538 1.593 7.020 7.086 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 6.984 6.984 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.001 6.849 6.850 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.407 6.436 build_neighbor_lists_sab_tbe 1 5.0 6.226 6.255 6.226 6.255 dbcsr_copy 443 8.0 0.939 0.946 4.900 4.912 setup_rec_index_2d 190 8.2 4.712 4.749 4.712 4.749 dbcsr_special_finalize 285 9.2 0.005 0.005 4.732 4.744 dbcsr_sort_indices 643 10.1 4.475 4.490 4.475 4.490 dbcsr_add_d 130 6.0 0.001 0.001 4.374 4.448 dbcsr_add_anytype 130 7.0 1.817 1.817 4.373 4.448 dbcsr_data_new 3509 9.3 4.046 4.333 4.046 4.333 dbcsr_dot 66 6.3 3.757 3.787 4.017 4.164 dbcsr_mm_accdrv_process 8119 10.0 0.467 0.476 4.017 4.032 dbcsr_copy_into_existing 5 8.0 3.950 3.954 3.950 3.954 mp_waitall_1 2666 10.6 3.388 3.664 3.388 3.664 dbcsr_mm_accdrv_process_sort 8119 11.0 3.550 3.556 3.550 3.556 tree_to_linear_d 11 10.5 3.539 3.544 3.539 3.544 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.164 3.465 dbcsr_mm_csr_init 95 9.2 0.005 0.005 3.163 3.465 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.136 3.438 dbcsr_mm_accdrv_init 95 11.2 0.269 0.290 3.136 3.437 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=158.275, 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=79.39, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=42.165, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=10.233, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=9.584, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.048, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.855, 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 48.579 48.579 lib_test 1 2.0 0.000 0.000 48.571 48.572 dbcsr_run_tests 3 3.0 0.001 0.001 48.570 48.571 test_multiplies_multiproc 3 4.0 0.001 0.001 37.646 37.725 dbcsr_multiply_generic 9 5.0 0.002 0.002 28.961 28.962 multiply_cannon 9 6.0 0.104 0.189 18.922 19.436 multiply_cannon_loop 9 7.0 0.003 0.003 17.527 17.928 multiply_cannon_multrec 18 8.0 9.364 9.753 16.317 16.706 dbcsr_make_random_matrix 9 4.0 7.507 7.558 10.788 10.868 dbcsr_finalize 27 5.7 0.001 0.001 7.431 7.460 dbcsr_merge_all 18 6.5 3.658 3.659 7.312 7.341 dbcsr_mm_accdrv_process 8199 9.0 1.348 1.376 6.719 6.727 dbcsr_redistribute 9 5.0 3.583 3.627 6.038 6.059 make_m2s 18 6.0 0.001 0.001 5.086 5.097 make_images 18 7.0 0.354 0.355 5.050 5.061 dbcsr_mm_accdrv_process_sort 8199 10.0 4.616 4.663 4.616 4.663 make_images_data 18 8.0 0.001 0.001 3.013 3.023 hybrid_alltoall_any 18 9.0 2.490 2.496 2.972 2.982 mp_alltoall_d11v 27 6.0 2.158 2.171 2.158 2.171 tree_to_linear_d 9 7.0 1.864 1.879 1.864 1.879 dbcsr_data_copy_aa2 18 7.5 1.653 1.669 1.653 1.669 dbcsr_data_release 507 7.7 1.393 1.395 1.393 1.395 dbcsr_data_new 354 7.4 0.977 1.100 0.977 1.100 dbcsr_checksum 6 5.0 1.060 1.078 1.088 1.088 mp_sum_l 61 4.9 0.554 1.080 0.554 1.080 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.554 1.080 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=48.579, yerr=0.0 Plot: name="dbcsr_timings_6cpu_1gpu", title="Timings of dbcsr with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="rest", label="rest", y=19.851, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.364, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.507, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.616, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.658, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.583, yerr=0.0 Running MQAE_single_node.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/MQAE_single_node_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.046 0.048 208.501 208.501 qs_mol_dyn_low 1 2.0 0.004 0.004 206.912 206.948 qs_forces 6 3.8 0.001 0.001 129.270 129.270 qs_energies 6 4.8 0.001 0.001 122.014 122.015 scf_env_do_scf 6 5.8 0.001 0.001 115.180 115.180 scf_env_do_scf_inner_loop 113 6.2 0.006 0.008 107.956 107.956 velocity_verlet 5 3.0 0.003 0.003 99.670 99.721 rebuild_ks_matrix 119 8.1 0.001 0.001 89.003 89.003 qs_ks_build_kohn_sham_matrix 119 9.1 0.021 0.022 89.002 89.003 qs_ks_update_qs_env 119 7.3 0.001 0.001 83.990 83.990 fft_wrap_pw1pw2 2059 12.4 0.044 0.045 70.303 70.339 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 67.409 67.474 qs_vxc_create 119 10.1 0.002 0.002 56.198 56.199 xc_vxc_pw_create 119 11.1 1.532 1.544 56.196 56.197 qmmm_el_coupling 6 3.8 0.000 0.000 41.280 41.280 qmmm_elec_with_gaussian 6 4.8 0.038 0.038 41.273 41.274 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 39.327 39.778 xc_pw_derive 714 13.1 0.009 0.009 39.377 39.443 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.627 10.649 37.776 37.805 qmmm_elec_gaussian_low_G 6 6.8 34.563 35.025 34.563 35.025 qmmm_forces 6 3.8 0.001 0.001 33.618 33.618 qmmm_forces_with_gaussian 6 4.8 0.051 0.051 32.593 33.146 pw_gpu_r3dc1d_3d_ps 964 14.0 9.688 9.724 32.471 32.536 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 31.160 31.718 xc_rho_set_and_dset_create 119 12.1 2.448 2.471 28.003 28.058 qmmm_forces_gaussian_low_G 6 6.8 26.199 26.777 26.199 26.777 xc_pw_divergence 119 12.1 0.005 0.005 26.261 26.307 qs_rho_update_rho_low 119 7.3 0.001 0.001 23.515 23.728 calculate_rho_elec 119 8.3 1.090 1.095 23.514 23.727 mp_alltoall_z22v 2059 16.4 18.077 18.128 18.077 18.128 density_rs2pw 119 9.3 0.008 0.008 17.258 17.465 sum_up_and_integrate 119 10.1 0.004 0.004 16.399 16.409 integrate_v_rspace 119 11.1 0.021 0.022 16.213 16.222 x_to_yz 1095 15.8 2.340 2.355 12.197 12.243 dbcsr_multiply_generic 2598 12.3 0.102 0.105 11.209 11.364 potential_pw2rs 119 12.1 0.034 0.034 10.485 10.487 yz_to_x 964 15.0 1.804 1.822 10.024 10.063 multiply_cannon 2598 13.3 0.223 0.227 9.535 9.791 qs_ks_ddapc 119 10.1 0.002 0.002 9.307 9.319 multiply_cannon_loop 2598 14.3 0.266 0.276 9.033 9.286 pw_gpu_sf 1095 15.8 8.527 8.559 8.527 8.559 pw_gpu_fg 964 15.0 7.758 7.829 7.758 7.829 init_scf_loop 6 6.8 0.000 0.000 7.222 7.222 qs_scf_new_mos 113 7.2 0.001 0.001 7.133 7.136 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.133 7.135 ot_scf_mini 113 9.2 0.002 0.002 6.845 6.845 multiply_cannon_multrec 5196 15.3 3.170 3.186 6.633 6.690 pw_gpu_ffc 1095 15.8 6.409 6.430 6.409 6.430 grid_integrate_task_list 119 12.1 5.707 5.717 5.707 5.717 xc_functional_eval 238 13.1 0.003 0.003 5.167 5.195 grid_collocate_task_list 119 9.3 5.134 5.149 5.134 5.149 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.044 5.044 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 4.960 4.979 qmmm_forces_with_gaussian_LG 6 7.8 4.960 4.979 4.960 4.979 pw_gpu_cff 964 15.0 4.936 4.944 4.936 4.944 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 4.764 4.775 qmmm_elec_with_gaussian_LG 6 7.8 4.764 4.775 4.764 4.775 pw_poisson_solve 125 9.9 0.003 0.003 4.737 4.739 ot_mini 113 10.2 0.001 0.001 4.727 4.728 init_scf_run 6 5.8 0.000 0.000 4.524 4.525 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.524 4.524 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=208.501, 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=109.347, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=34.563, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=26.199, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.077, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.627, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.688, yerr=0.0 Summary: Performance test took 42 minutes. Status: OK ---> Removed intermediate container aa59627f3151 ---> 24ebdc8cf009 Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in e701cbac915f ---> Removed intermediate container e701cbac915f ---> a46dc6538c27 Step 47/47 : ENTRYPOINT [] ---> Running in f281e7ce0646 ---> Removed intermediate container f281e7ce0646 ---> ba6efa483a9a [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built ba6efa483a9a 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: 2026-09-27 01:11:13+00:00