StartDate: 2026-08-29 06:13:36+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 82824c2a989120811594843491a3d13a99773b41 CommitTime: 2026-08-29 00:49:49 +0200 CommitAuthor: Dynamics of Condensed Matter CommitSubject: QS: Enable fixed-occupation OT for complex K points (#5874) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=82824c2a989120811594843491a3d13a99773b41 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 426.2MB Step 1/47 : FROM nvidia/cuda:12.9.1-devel-ubuntu24.04 12.9.1-devel-ubuntu24.04: Pulling from nvidia/cuda 32f112e3802c: Pulling fs layer 644e9b203583: Pulling fs layer 02559cd4bc8d: Pulling fs layer 2cd52cbb1ebe: Pulling fs layer 6e8af4fd0a07: Pulling fs layer 15a17189b2df: Pulling fs layer 02cb0e091e33: Pulling fs layer 9c3d619183d2: Pulling fs layer 7f7602a82106: Pulling fs layer 5a2aba542b08: Pulling fs layer 6cb9b761b877: Pulling fs layer 2cd52cbb1ebe: Waiting 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 02cb0e091e33: Waiting 7f7602a82106: Waiting 9c3d619183d2: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: 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: Download complete 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/47 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/47 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/47 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/47 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/47 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/47 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> ae920e0abda3 Step 8/47 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 94839a704e2d Step 9/47 : RUN mkdir scripts ---> Using cache ---> 433a8b0a0499 Step 10/47 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./scripts/ ---> Using cache ---> da60dbc45fc4 Step 11/47 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 4dc50bf6f76b Step 12/47 : RUN ./install_cp2k_toolchain.sh --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --with-libgint=install --with-sirius=install --gpu-ver=V100 --dry-run ---> Using cache ---> de6c981a5fd1 Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> df9c2c4af0ca Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 3371c7fe7d41 Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 59fcc7aafee0 Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> effaa42b4d1d Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 365e66cb8544 Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 5ea895b14f2f Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 6ce021772485 Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> c13db79db15d Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> ced268f75ee4 Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> e957eaf5431c Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 322438d9614d Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 12ed7b82732c Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 7955f48b7aa8 Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 9c975d90e30b Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> c3f8079ac9c8 Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> ee47d4414340 Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> d26ff3f3036b Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 1c503fc27b8e Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> d271e40a77f2 Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> 230ccfd561c1 Step 33/47 : WORKDIR /opt/cp2k ---> Using cache ---> 75f5e5d1c0ac Step 34/47 : COPY ./src ./src ---> e36fa8bde562 Step 35/47 : COPY ./data ./data ---> 040d1951c616 Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> 95edab1aa292 Step 37/47 : COPY ./cmake ./cmake ---> 26b5981c2e47 Step 38/47 : COPY ./CMakeLists.txt . ---> b8560b465356 Step 39/47 : COPY ./CMakePresets.json . ---> 75dac05b76ae Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 8414f9d2fd59 Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in beded56eec4e ==================== 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 (0.6s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container beded56eec4e ---> 2b75f2e7de83 Step 42/47 : COPY ./benchmarks ./benchmarks ---> d26a937fe6bf Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> 46b0b35c8c94 Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 56af13d822bb Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in f03eb6f7dec5 ============== 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 0.028 0.030 101.956 101.956 qs_mol_dyn_low 1 2.0 0.005 0.005 101.536 101.539 qs_forces 11 3.9 0.002 0.002 101.483 101.483 qs_energies 11 4.9 0.001 0.001 90.277 90.278 scf_env_do_scf 11 5.9 0.001 0.001 74.926 74.926 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 64.143 64.143 velocity_verlet 10 3.0 0.002 0.002 62.564 62.582 rebuild_ks_matrix 119 8.3 0.001 0.001 27.628 27.631 qs_ks_build_kohn_sham_matrix 119 9.3 0.022 0.022 27.627 27.631 dbcsr_multiply_generic 2286 12.5 0.149 0.149 25.711 25.755 qs_ks_update_qs_env 119 7.6 0.001 0.001 25.638 25.642 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.269 22.301 calculate_rho_elec 119 8.7 0.887 0.894 22.269 22.301 qs_scf_new_mos 108 7.5 0.001 0.001 21.266 21.287 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.265 21.286 ot_scf_mini 108 9.5 0.003 0.003 19.293 19.298 fft_wrap_pw1pw2 1201 11.6 0.023 0.024 17.019 17.072 sum_up_and_integrate 119 10.3 0.004 0.005 14.634 14.714 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.663 14.712 integrate_v_rspace 119 11.3 0.353 0.354 14.538 14.618 multiply_cannon 2286 13.5 0.337 0.341 12.993 13.021 multiply_cannon_loop 2286 14.5 0.270 0.272 11.887 11.921 ot_mini 108 10.5 0.001 0.001 11.147 11.149 density_rs2pw 119 9.7 0.008 0.008 11.012 11.136 make_m2s 4572 13.5 0.046 0.047 11.006 11.007 make_images 4572 14.5 1.159 1.171 10.825 10.825 init_scf_loop 11 6.9 0.000 0.001 10.700 10.700 grid_collocate_task_list 119 9.7 10.338 10.414 10.338 10.414 pw_gpu_r3dc1d_3d_ps 606 13.1 2.399 2.414 8.739 8.743 pw_gpu_c1dr3d_3d_ps 595 14.2 2.277 2.301 8.250 8.299 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.926 8.082 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.761 7.761 grid_integrate_task_list 119 12.3 7.607 7.689 7.607 7.689 prepare_preconditioner 11 7.9 0.000 0.000 7.371 7.373 make_preconditioner 11 8.9 0.000 0.000 7.371 7.373 init_scf_run 11 5.9 0.000 0.000 6.928 6.928 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.927 6.927 qs_ot_get_derivative 108 11.5 0.002 0.002 6.763 6.765 potential_pw2rs 119 12.3 0.038 0.038 6.578 6.578 hybrid_alltoall_any 4725 16.4 4.804 4.806 6.563 6.577 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.193 6.452 make_images_data 4572 15.5 0.057 0.058 6.429 6.441 multiply_cannon_multrec 4572 15.5 2.067 2.080 6.386 6.409 mp_alltoall_z22v 1201 15.6 4.348 4.390 4.348 4.390 ot_diis_step 108 11.5 0.006 0.006 4.359 4.359 build_core_ppl_forces 11 5.9 3.968 4.082 3.968 4.082 wfi_extrapolate 11 7.9 0.002 0.002 4.064 4.064 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.958 4.007 dbcsr_mm_accdrv_process 9594 16.2 0.625 0.628 3.916 3.918 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.778 3.782 apply_single 119 13.6 0.001 0.001 3.778 3.782 mp_waitall_1 64495 16.9 3.651 3.672 3.651 3.672 dbcsr_complete_redistribute 329 12.2 1.269 1.300 3.363 3.634 qs_ot_get_p 119 10.4 0.001 0.002 3.576 3.581 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.439 3.449 calculate_dm_sparse 119 9.5 0.001 0.001 3.404 3.433 multiply_cannon_sync_h2d 4572 15.5 3.109 3.127 3.109 3.127 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.117 3.118 transfer_rs2pw 487 10.6 0.008 0.008 2.664 2.817 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.771 2.774 yz_to_x 606 14.1 0.458 0.459 2.679 2.700 pw_poisson_solve 119 10.3 0.003 0.003 2.682 2.688 jit_kernel_multiply 12 15.8 2.678 2.681 2.678 2.681 x_to_yz 595 15.2 0.491 0.492 2.619 2.636 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.611 2.622 qs_create_task_list 11 7.9 0.000 0.000 2.547 2.601 generate_qs_task_list 11 8.9 1.156 1.172 2.547 2.601 calculate_first_density_matrix 1 7.0 0.000 0.000 2.412 2.412 transfer_rs2pw_140 130 11.5 1.572 1.583 2.222 2.386 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.369 2.370 qs_ot_p2m_diag 50 11.0 0.088 0.090 2.330 2.331 cp_fm_cholesky_invert 11 10.9 2.265 2.265 2.265 2.265 pw_gpu_fg 606 14.1 2.251 2.254 2.251 2.254 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.245 2.247 dbcsr_special_finalize 6858 15.5 0.040 0.041 2.045 2.048 build_core_ppl 11 7.9 2.009 2.045 2.009 2.045 transfer_dbcsr_to_fm 11 10.9 0.001 0.002 2.030 2.042 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=101.956, 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=70.891, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.338, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.607, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.804, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.348, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=3.968, yerr=0.0 Running H2O-64_nonortho.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_nonortho_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.030 0.032 93.333 93.333 qs_mol_dyn_low 1 2.0 0.005 0.005 92.893 92.895 qs_forces 11 3.9 0.002 0.002 92.844 92.844 qs_energies 11 4.9 0.001 0.001 81.641 81.641 scf_env_do_scf 11 5.9 0.001 0.001 65.618 65.618 velocity_verlet 10 3.0 0.002 0.002 58.669 58.685 scf_env_do_scf_inner_loop 96 6.5 0.006 0.008 54.811 54.811 rebuild_ks_matrix 107 8.3 0.001 0.001 25.228 25.228 qs_ks_build_kohn_sham_matrix 107 9.3 0.020 0.020 25.227 25.228 dbcsr_multiply_generic 1966 12.4 0.129 0.129 23.134 23.140 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.088 23.090 qs_scf_new_mos 96 7.5 0.001 0.001 18.728 18.729 qs_scf_loop_do_ot 96 8.5 0.001 0.001 18.727 18.728 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.805 17.821 calculate_rho_elec 107 8.7 0.796 0.800 17.804 17.820 ot_scf_mini 96 9.5 0.003 0.003 16.992 16.995 fft_wrap_pw1pw2 1081 11.6 0.020 0.020 15.464 15.498 sum_up_and_integrate 107 10.3 0.004 0.004 13.585 13.586 integrate_v_rspace 107 11.3 0.321 0.322 13.500 13.500 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.297 13.342 multiply_cannon 1966 13.4 0.298 0.298 11.753 11.769 multiply_cannon_loop 1966 14.4 0.234 0.241 10.825 10.829 init_scf_loop 11 6.9 0.000 0.000 10.724 10.724 density_rs2pw 107 9.7 0.007 0.007 10.014 10.116 make_m2s 3932 13.4 0.040 0.041 9.872 9.875 ot_mini 96 10.5 0.001 0.001 9.848 9.848 make_images 3932 14.4 1.042 1.047 9.712 9.714 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.712 8.712 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.938 8.014 pw_gpu_r3dc1d_3d_ps 546 13.1 2.161 2.175 7.980 7.991 pw_gpu_c1dr3d_3d_ps 535 14.2 2.044 2.061 7.459 7.480 prepare_preconditioner 11 7.9 0.000 0.000 7.391 7.399 make_preconditioner 11 8.9 0.000 0.000 7.391 7.399 grid_integrate_task_list 107 12.3 7.228 7.229 7.228 7.229 grid_collocate_task_list 107 9.7 6.962 7.037 6.962 7.037 init_scf_run 11 5.9 0.000 0.000 6.646 6.646 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.645 6.645 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.259 6.511 qs_ot_get_derivative 96 11.5 0.002 0.002 6.015 6.016 potential_pw2rs 107 12.3 0.034 0.034 5.949 5.950 hybrid_alltoall_any 4079 16.3 4.310 4.314 5.910 5.943 multiply_cannon_multrec 3932 15.4 1.807 1.809 5.899 5.907 make_images_data 3932 15.4 0.050 0.050 5.771 5.780 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.281 4.430 build_core_ppl_forces 11 5.9 3.962 4.027 3.962 4.027 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.000 4.026 mp_alltoall_z22v 1081 15.6 3.911 3.966 3.911 3.966 wfi_extrapolate 11 7.9 0.001 0.001 3.828 3.828 ot_diis_step 96 11.5 0.005 0.005 3.810 3.810 dbcsr_mm_accdrv_process 8450 16.1 0.446 0.587 3.738 3.743 dbcsr_complete_redistribute 317 12.2 1.239 1.249 3.423 3.683 qs_create_task_list 11 7.9 0.000 0.000 3.442 3.565 generate_qs_task_list 11 8.9 1.435 1.453 3.441 3.565 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.375 3.377 apply_single 107 13.6 0.001 0.001 3.375 3.377 mp_waitall_1 55487 16.8 3.260 3.298 3.260 3.298 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.152 3.152 calculate_dm_sparse 107 9.5 0.001 0.001 3.119 3.120 qs_ot_get_p 107 10.4 0.001 0.001 3.115 3.115 jit_kernel_multiply 13 15.9 2.746 2.883 2.746 2.883 multiply_cannon_sync_h2d 3932 15.4 2.804 2.843 2.804 2.843 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.761 2.762 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.708 2.733 transfer_rs2pw 439 10.6 0.007 0.007 2.390 2.510 yz_to_x 546 14.1 0.414 0.417 2.407 2.438 pw_poisson_solve 107 10.3 0.003 0.003 2.402 2.411 calculate_first_density_matrix 1 7.0 0.000 0.000 2.384 2.384 x_to_yz 535 15.2 0.440 0.441 2.358 2.378 cp_fm_cholesky_invert 11 10.9 2.245 2.245 2.245 2.245 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.232 2.234 transfer_dbcsr_to_fm 11 10.9 0.002 0.002 2.134 2.156 pw_gpu_fg 546 14.1 2.125 2.148 2.125 2.148 transfer_rs2pw_140 118 11.5 1.425 1.443 1.986 2.120 build_core_ppl 11 7.9 2.044 2.050 2.044 2.050 qs_ot_p2m_diag 44 11.0 0.076 0.077 2.040 2.041 build_overlap_matrix_low 22 6.9 1.930 1.938 2.021 2.029 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 1.999 2.002 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.694 1.950 build_kinetic_matrix_low 22 6.9 1.824 1.839 1.924 1.938 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=93.333, 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=66.96000000000001, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.228, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.962, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.31, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=3.962, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=3.911, 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 0.046 244.278 244.278 qs_mol_dyn_low 1 2.0 0.004 0.005 243.558 243.561 qs_forces 11 3.9 0.002 0.002 243.507 243.507 qs_energies 11 4.9 0.001 0.001 211.661 211.662 velocity_verlet 10 3.0 0.002 0.002 192.252 192.270 scf_env_do_scf 11 5.9 0.001 0.002 190.688 190.688 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 166.744 166.744 rebuild_ks_matrix 117 8.5 0.001 0.001 126.177 126.181 qs_ks_build_kohn_sham_matrix 117 9.5 0.022 0.023 126.176 126.180 qs_ks_update_qs_env 120 7.8 0.001 0.002 112.270 112.271 fft_wrap_pw1pw2 2000 12.9 0.045 0.045 70.912 70.995 fft_wrap_pw1pw2_200 1298 14.3 0.009 0.009 67.212 67.304 qs_vxc_create 117 10.5 0.002 0.003 66.867 66.909 xc_vxc_pw_create 117 11.5 1.474 1.478 66.864 66.906 qs_rho_update_rho_low 117 7.9 0.001 0.001 62.003 62.011 calculate_rho_elec 117 8.9 1.245 1.250 62.002 62.010 sum_up_and_integrate 117 10.5 0.005 0.006 44.852 44.939 integrate_v_rspace 117 11.5 0.218 0.219 44.670 44.756 grid_collocate_task_list 117 9.9 42.041 42.181 42.041 42.181 xc_pw_derive 702 13.5 0.009 0.009 39.350 39.470 xc_rho_set_and_dset_create 117 12.5 0.938 0.940 38.774 38.822 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.753 10.789 37.884 37.889 grid_integrate_task_list 117 12.5 33.302 33.391 33.302 33.391 pw_gpu_r3dc1d_3d_ps 947 14.5 9.736 9.786 32.971 33.049 xc_pw_divergence 117 12.5 0.005 0.006 26.204 26.286 init_scf_loop 14 6.8 0.001 0.001 23.878 23.878 mp_alltoall_z22v 2000 16.9 19.157 19.322 19.157 19.322 density_rs2pw 117 9.9 0.009 0.009 18.678 18.824 dbcsr_multiply_generic 2035 12.5 0.142 0.143 18.043 18.146 xc_functional_eval 117 13.5 0.002 0.002 17.463 17.543 pbe_lda_eval 117 14.5 17.461 17.541 17.461 17.541 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 17.045 17.147 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.688 14.689 qs_scf_new_mos 106 7.8 0.001 0.001 13.423 13.423 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.422 13.422 x_to_yz 1053 16.2 2.455 2.455 12.610 12.689 ot_scf_mini 106 9.8 0.003 0.003 12.028 12.028 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.515 11.515 potential_pw2rs 117 12.5 0.060 0.061 11.149 11.151 yz_to_x 947 15.5 1.813 1.816 10.814 10.904 multiply_cannon 2035 13.5 0.301 0.303 9.077 9.089 init_scf_run 11 5.9 0.000 0.000 8.968 8.968 scf_env_initial_rho_setup 11 6.9 0.000 0.001 8.967 8.968 build_core_ppl_forces 11 5.9 8.624 8.756 8.624 8.756 pw_gpu_sf 1053 16.2 8.345 8.351 8.345 8.351 prepare_preconditioner 14 7.8 0.000 0.000 8.321 8.325 make_preconditioner 14 8.8 0.000 0.000 8.321 8.325 multiply_cannon_loop 2035 14.5 0.240 0.240 8.073 8.083 pw_gpu_fg 947 15.5 7.817 7.832 7.817 7.832 make_m2s 4070 13.5 0.044 0.045 7.449 7.457 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.404 7.447 ot_mini 106 10.8 0.001 0.001 7.276 7.277 make_images 4070 14.5 1.005 1.017 7.268 7.275 wfi_extrapolate 11 7.9 0.001 0.001 7.036 7.036 pw_gpu_ffc 1053 16.2 6.158 6.189 6.158 6.189 build_overlap_matrix_low 22 6.9 5.367 5.392 5.442 5.468 build_kinetic_matrix_low 22 6.9 5.290 5.319 5.378 5.406 pw_poisson_solve 117 10.5 0.003 0.003 4.729 4.738 pw_gpu_cff 947 15.5 4.542 4.567 4.542 4.567 transfer_rs2pw 479 10.8 0.009 0.009 4.341 4.533 qs_ot_get_derivative 106 11.8 0.002 0.002 4.485 4.486 multiply_cannon_multrec 4070 15.5 1.733 1.746 4.200 4.204 make_full_single_inverse 14 9.8 0.002 0.002 4.175 4.176 pw_derive 1053 13.8 4.025 4.029 4.025 4.029 make_images_data 4070 15.5 0.052 0.054 3.920 3.944 hybrid_alltoall_any 4213 16.4 2.715 2.719 3.905 3.925 transfer_rs2pw_200 128 11.7 2.580 2.625 3.605 3.809 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.753 3.773 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.382 3.527 mp_waitall_1 57459 16.9 3.439 3.511 3.439 3.511 build_core_ppl 11 7.9 3.331 3.379 3.331 3.379 transfer_pw2rs 479 13.4 0.006 0.006 3.114 3.115 ot_diis_step 106 11.8 0.006 0.006 2.770 2.770 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.697 2.709 pw_copy 1755 13.0 2.660 2.667 2.660 2.667 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.599 2.601 dbcsr_sym_matrix_vector_mult 1269 12.5 0.036 0.036 2.562 2.564 transfer_pw2rs_200 128 14.1 1.591 1.602 2.489 2.491 qs_create_task_list 11 7.9 0.000 0.000 2.417 2.440 generate_qs_task_list 11 8.9 1.346 1.351 2.416 2.440 gev_build_subspace 23 11.5 0.010 0.010 2.392 2.392 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.368 2.375 apply_single 120 13.8 0.001 0.001 2.367 2.375 dbcsr_complete_redistribute 323 11.8 0.896 0.926 2.167 2.344 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.218 2.221 2.224 2.227 dbcsr_mm_accdrv_process 9388 16.2 0.543 0.764 2.196 2.209 pw_poisson_set 118 11.5 0.004 0.005 2.125 2.134 calculate_dm_sparse 117 9.7 0.001 0.001 2.074 2.075 qs_ot_get_derivative_taylor 89 12.9 0.003 0.004 1.993 1.994 multiply_cannon_sync_h2d 4070 15.5 1.815 1.929 1.815 1.929 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.925 1.926 pw_integral_ab_c1d_c1d_gs 117 11.5 1.832 1.838 1.859 1.862 qs_ot_get_p 120 10.5 0.001 0.001 1.717 1.720 pw_axpy 1170 12.0 1.573 1.574 1.573 1.574 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.435 1.485 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.325 1.467 dbcsr_special_finalize 6105 15.5 0.033 0.034 1.454 1.460 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.438 1.439 mp_sendrecv_dv 479 12.8 1.258 1.403 1.258 1.403 multiply_cannon_metrocomm1 4070 15.5 0.012 0.012 1.254 1.361 jit_kernel_multiply 13 15.1 1.138 1.354 1.138 1.354 dbcsr_merge_single_wm 4070 16.5 0.131 0.132 1.344 1.349 calculate_rho_core 11 7.9 0.165 0.166 1.284 1.328 cp_fm_cholesky_invert 14 10.8 1.311 1.312 1.311 1.312 dbcsr_dot 1125 12.2 1.172 1.183 1.250 1.262 calculate_first_density_matrix 1 7.0 0.000 0.000 1.130 1.130 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 0.947 0.988 dbcsr_sort_data 4070 17.5 0.937 0.941 0.937 0.941 dbcsr_finalize 4628 13.9 0.059 0.060 0.902 0.939 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.917 0.918 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.764 0.907 dbcsr_merge_all 4098 15.1 0.185 0.186 0.795 0.831 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.811 0.813 qs_ot_p2m_diag 19 11.0 0.036 0.036 0.811 0.811 build_core_ppnl_forces 11 5.9 0.789 0.806 0.789 0.806 mp_alltoall_d11v 1899 13.8 0.780 0.796 0.780 0.796 dbcsr_copy 7812 13.3 0.199 0.199 0.793 0.794 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.779 0.781 calculate_ptrace_kp 234 9.5 0.001 0.001 0.778 0.780 grid_create_task_list 11 9.9 0.747 0.757 0.747 0.757 cp_fm_cholesky_decompose 28 10.5 0.687 0.728 0.687 0.728 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.699 0.702 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.690 0.690 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.657 0.657 cp_fm_diag_elpa_base 19 14.0 0.647 0.649 0.656 0.657 make_images_pack 4070 15.5 0.631 0.632 0.645 0.646 qs_init_subsys 1 2.0 0.001 0.001 0.629 0.629 qs_env_setup 1 3.0 0.000 0.000 0.620 0.621 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.620 0.621 pw_env_rebuild 1 5.0 0.000 0.000 0.620 0.621 cp_fm_uplo_to_full 47 13.4 0.468 0.618 0.468 0.618 pw_grid_setup 4 6.0 0.000 0.000 0.594 0.595 pw_grid_setup_internal 4 7.0 0.007 0.007 0.584 0.585 transfer_rs2pw_70 117 11.9 0.388 0.389 0.569 0.580 make_basis_sm 14 9.3 0.001 0.001 0.560 0.560 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.542 0.542 dbcsr_copy_into_existing 22 7.9 0.540 0.541 0.541 0.541 pw_zero 585 13.0 0.530 0.531 0.530 0.531 dbcsr_mm_accdrv_process_sort 9388 17.2 0.515 0.522 0.515 0.522 acc_transpose_blocks 4070 15.5 0.022 0.023 0.513 0.514 transfer_pw2rs_70 117 14.5 0.314 0.315 0.483 0.484 pw_grid_sort 4 8.0 0.345 0.345 0.468 0.469 mp_sum_d 3821 11.6 0.385 0.462 0.385 0.462 dbcsr_sort_indices 10929 16.5 0.433 0.435 0.433 0.435 mp_sum_l 6134 13.5 0.360 0.435 0.360 0.435 parallel_gemm_fm_cosma 96 8.9 0.413 0.415 0.413 0.415 ot_scf_init 14 7.8 0.002 0.002 0.408 0.410 compute_matrix_w 11 5.9 0.000 0.000 0.405 0.407 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.405 0.407 reorthogonalize_vectors 10 9.0 0.000 0.000 0.394 0.394 dbcsr_data_copy_aa2 2343 15.5 0.381 0.391 0.381 0.391 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.216 0.217 0.336 0.337 mp_alltoall_i22 633 13.6 0.196 0.335 0.196 0.335 dbcsr_desymmetrize_deep 143 11.8 0.087 0.087 0.324 0.327 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.325 0.326 dbcsr_add_d 1795 13.1 0.003 0.003 0.316 0.318 dbcsr_add_anytype 1795 14.1 0.169 0.171 0.313 0.315 distribute_tasks 11 9.9 0.307 0.309 0.307 0.309 setup_rec_index_2d 4070 14.5 0.299 0.304 0.299 0.304 integrate_v_core_rspace 11 7.9 0.069 0.069 0.300 0.303 pw_scale 468 12.0 0.294 0.299 0.294 0.299 multiply_cannon_multrec_finali 2035 16.5 0.004 0.004 0.271 0.275 dbcsr_mm_multrec_finalize 2035 17.5 0.021 0.022 0.266 0.270 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.259 0.265 calculate_ecore_overlap 22 5.9 0.001 0.001 0.137 0.263 pw_multiply_with 117 11.5 0.250 0.251 0.250 0.251 dbcsr_mm_sched_finalize 2035 18.5 0.241 0.244 0.245 0.248 dbcsr_make_untransposed_blocks 2481 13.4 0.233 0.235 0.244 0.246 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=244.278, 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=121.564, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.041, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.302, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.157, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=17.461, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.753, yerr=0.0 Running w64SCAN.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/w64SCAN_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.198 0.202 1037.699 1037.699 qs_mol_dyn_low 1 2.0 0.004 0.004 1035.409 1035.412 qs_forces 11 3.9 0.002 0.002 1035.358 1035.358 qs_energies 11 4.9 0.001 0.001 931.095 931.095 scf_env_do_scf 11 5.9 0.001 0.002 892.215 892.215 velocity_verlet 10 3.0 0.002 0.002 824.524 824.542 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 800.748 800.748 rebuild_ks_matrix 117 8.5 0.001 0.001 752.719 752.721 qs_ks_build_kohn_sham_matrix 117 9.5 0.024 0.024 752.718 752.720 qs_ks_update_qs_env 119 7.8 0.001 0.001 663.216 663.220 qs_vxc_create 117 10.5 0.003 0.003 510.808 510.840 xc_vxc_pw_create 117 11.5 4.660 4.666 510.805 510.837 fft_wrap_pw1pw2 3053 12.6 0.070 0.071 436.158 436.773 fft_wrap_pw1pw2_400 1649 13.9 0.010 0.011 418.098 418.668 xc_rho_set_and_dset_create 117 12.5 6.008 6.015 381.999 382.502 xc_functional_eval 234 13.5 0.004 0.004 278.757 279.257 libxc_spin_unpolarized_eval 234 14.5 278.747 279.247 278.753 279.254 qs_rho_update_rho_low 117 7.9 0.001 0.001 228.320 228.330 calculate_rho_elec 234 8.9 6.836 6.846 228.319 228.329 pw_gpu_c1dr3d_3d_ps 1521 15.1 121.390 121.455 218.369 218.438 pw_gpu_r3dc1d_3d_ps 1532 14.1 122.974 123.093 217.700 218.245 sum_up_and_integrate 117 10.5 0.007 0.007 187.993 188.416 integrate_v_rspace 234 11.5 0.439 0.441 187.148 187.573 xc_pw_derive 702 13.5 0.012 0.012 186.843 187.315 density_rs2pw 234 9.9 0.021 0.021 166.774 167.073 xc_pw_divergence 117 12.5 0.006 0.006 122.739 123.225 potential_pw2rs 234 12.5 0.292 0.294 97.781 97.899 init_scf_loop 13 6.8 0.001 0.001 91.400 91.400 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 90.272 90.273 grid_integrate_task_list 234 12.5 88.928 89.472 88.928 89.472 mp_alltoall_z22v 3053 16.6 74.285 74.998 74.285 74.998 grid_collocate_task_list 234 9.9 54.532 54.829 54.532 54.829 yz_to_x 1532 15.1 7.624 7.626 45.757 46.438 x_to_yz 1521 16.1 9.064 9.079 45.216 45.235 transfer_rs2pw 947 10.9 0.020 0.020 35.885 36.244 transfer_rs2pw_400 245 11.8 25.487 25.677 31.313 31.641 pw_gpu_fg 1532 15.1 31.599 31.604 31.599 31.604 pw_gpu_sf 1521 16.1 31.216 31.337 31.216 31.337 transfer_pw2rs 947 13.5 0.016 0.016 29.369 29.369 transfer_pw2rs_400 245 14.3 20.793 20.981 26.069 26.084 init_scf_run 11 5.9 0.000 0.000 24.843 24.843 scf_env_initial_rho_setup 11 6.9 0.000 0.001 24.843 24.843 wfi_extrapolate 11 7.9 0.002 0.002 21.245 21.245 pw_gpu_ffc 1521 16.1 20.519 20.525 20.519 20.525 dbcsr_multiply_generic 2100 12.6 0.145 0.149 18.629 19.056 pw_poisson_solve 117 10.5 0.003 0.004 17.455 17.497 pw_gpu_cff 1532 15.1 17.215 17.228 17.215 17.228 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.158 14.183 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 13.796 13.980 qs_scf_new_mos 106 7.8 0.001 0.001 13.631 13.633 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.630 13.632 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.529 13.530 ot_scf_mini 106 9.8 0.003 0.003 12.221 12.222 pw_derive 1053 13.8 12.138 12.153 12.138 12.153 multiply_cannon 2100 13.6 0.300 0.306 9.194 9.201 pw_copy 2223 13.1 9.082 9.085 9.082 9.085 mp_waitall_1 59747 17.0 8.721 8.875 8.721 8.875 pw_integral_ab_c1d_c1d_gs 117 11.5 8.033 8.141 8.428 8.437 prepare_preconditioner 13 7.8 0.000 0.000 8.301 8.304 make_preconditioner 13 8.8 0.000 0.000 8.301 8.304 multiply_cannon_loop 2100 14.6 0.246 0.247 8.160 8.164 mp_sendrecv_dv 947 12.9 7.068 7.614 7.068 7.614 make_m2s 4200 13.6 0.043 0.044 7.422 7.431 ot_mini 106 10.8 0.001 0.001 7.392 7.395 make_images 4200 14.6 1.010 1.016 7.241 7.250 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.054 7.057 pw_poisson_set 118 11.5 0.006 0.006 6.715 6.757 build_core_ppl_forces 11 5.9 6.338 6.506 6.338 6.506 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.104 6.157 pw_axpy 1638 11.7 5.861 5.869 5.861 5.869 calculate_rho_core 11 7.9 0.441 0.442 5.029 5.082 build_overlap_matrix_low 22 6.9 4.739 4.747 4.811 4.819 build_kinetic_matrix_low 22 6.9 4.594 4.605 4.674 4.684 qs_ot_get_derivative 106 11.8 0.002 0.002 4.593 4.594 multiply_cannon_multrec 4200 15.6 1.793 1.794 4.310 4.311 make_full_single_inverse 13 9.8 0.002 0.002 4.011 4.011 hybrid_alltoall_any 4338 16.5 2.693 2.705 3.888 3.891 transfer_rs2pw_140 234 11.9 2.850 2.855 3.844 3.883 make_images_data 4200 15.6 0.052 0.053 3.875 3.876 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.533 3.672 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.935 2.939 ot_diis_step 106 11.8 0.005 0.005 2.777 2.777 transfer_pw2rs_140 234 14.5 1.706 1.718 2.656 2.671 build_core_ppl 11 7.9 2.551 2.602 2.551 2.602 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.525 2.525 dbcsr_sym_matrix_vector_mult 1206 12.5 0.035 0.035 2.486 2.488 dbcsr_complete_redistribute 312 11.8 0.984 0.991 2.265 2.416 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.338 2.343 apply_single 119 13.8 0.001 0.001 2.337 2.343 gev_build_subspace 22 11.5 0.010 0.010 2.336 2.336 dbcsr_mm_accdrv_process 9484 16.3 0.549 0.616 2.249 2.250 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.143 2.145 2.149 2.151 pw_zero 702 12.6 2.138 2.149 2.138 2.149 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.123 2.128 calculate_dm_sparse 117 9.7 0.001 0.001 2.092 2.094 qs_init_subsys 1 2.0 0.001 0.001 2.001 2.001 qs_env_setup 1 3.0 0.000 0.000 1.992 1.993 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 1.992 1.993 pw_env_rebuild 1 5.0 0.000 0.000 1.992 1.993 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.937 1.938 pw_grid_setup 4 6.0 0.000 0.000 1.928 1.929 pw_grid_setup_internal 4 7.0 0.020 0.021 1.897 1.897 qs_create_task_list 11 7.9 0.000 0.000 1.796 1.846 generate_qs_task_list 11 8.9 0.912 0.919 1.795 1.845 multiply_cannon_sync_h2d 4200 15.6 1.789 1.819 1.789 1.819 mp_sum_d 3885 11.5 1.412 1.784 1.412 1.784 qs_ot_get_p 119 10.6 0.001 0.001 1.777 1.777 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.681 1.704 pw_grid_sort 4 8.0 1.159 1.161 1.561 1.564 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.459 1.461 dbcsr_special_finalize 6300 15.6 0.034 0.035 1.451 1.452 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.310 1.447 integrate_v_core_rspace 11 7.9 0.152 0.152 1.348 1.350 dbcsr_merge_single_wm 4200 16.6 0.130 0.131 1.339 1.341 multiply_cannon_metrocomm1 4200 15.6 0.012 0.012 1.238 1.273 mp_sum_l 6329 13.5 0.842 1.269 0.842 1.269 cp_fm_cholesky_invert 13 10.8 1.263 1.263 1.263 1.263 dbcsr_dot 1134 12.2 1.173 1.184 1.252 1.256 jit_kernel_multiply 12 15.1 1.173 1.241 1.173 1.241 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.201 1.218 calculate_first_density_matrix 1 7.0 0.000 0.000 1.170 1.170 pw_scale 585 11.9 1.085 1.091 1.085 1.091 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1037.699, 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=351.375, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=278.747, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=122.974, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=121.39, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.928, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=74.285, 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 0.023 105.127 105.127 qs_energies 1 2.0 0.000 0.000 104.759 104.761 mp2_main 1 3.0 0.000 0.000 97.750 97.752 mp2_gpw_main 1 4.0 0.000 0.000 96.003 96.005 rpa_ri_compute_en 1 5.0 0.000 0.000 88.494 88.496 rpa_num_int 1 6.0 0.001 0.001 88.485 88.487 compute_mat_P_omega 1 7.0 0.002 0.002 70.445 70.446 dbt_total 2336 9.6 0.022 0.022 70.407 70.407 compute_mat_P_omega_contract 10 8.0 5.449 5.483 70.123 70.137 dbt_contract 787 11.0 0.048 0.048 46.383 46.385 dbt_tas_total 1149 12.2 0.139 0.141 36.177 36.177 dbt_tas_multiply 807 12.1 0.003 0.003 35.471 35.473 dbt_tas_dbm 807 14.1 0.006 0.006 27.810 27.811 dbm_multiply 807 16.1 26.486 26.789 26.486 26.789 compute_mat_P_omega_calc_M_occ 250 9.0 5.459 5.494 24.714 24.714 dbt_copy 1107 10.7 0.066 0.068 24.301 24.470 dbt_tas_mm_1N 524 15.1 0.003 0.003 18.083 18.442 dbt_reshape 594 11.8 6.683 6.869 16.234 16.326 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.437 15.437 compute_QP_energies 1 7.0 0.000 0.000 12.239 12.239 compute_self_energy_cubic_gw 1 8.0 0.118 0.120 12.238 12.238 dbt_tas_reserve_blocks_index 3266 14.3 0.698 0.701 10.658 10.739 dbm_reserve_blocks 3634 15.3 10.246 10.331 10.246 10.331 dbt_crop 1042 12.0 6.720 6.814 8.985 9.132 dbt_reserve_blocks_index 2347 13.0 0.340 0.341 8.823 8.899 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.813 8.813 dbt_reserve_blocks_index_array 2289 12.1 0.011 0.011 8.617 8.714 mp_waitall_2 2656 15.9 7.724 7.765 7.724 7.765 dbt_tas_mm_2 251 15.0 0.003 0.003 7.513 7.513 mp2_ri_gpw_compute_in 1 5.0 0.001 0.002 7.497 7.497 dbt_communicate_buffer 594 12.8 0.012 0.012 7.015 7.062 scf_env_do_scf 1 3.0 0.000 0.000 6.432 6.432 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.432 6.432 contract_cubic_gw 21 9.0 0.000 0.000 5.687 5.687 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.577 5.587 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.392 5.402 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.665 4.697 dbt_tas_copy 511 11.5 2.550 2.603 4.544 4.595 multiply_cannon 30 9.1 0.010 0.013 4.469 4.498 multiply_cannon_loop 30 10.1 0.004 0.005 4.414 4.444 multiply_cannon_multrec 60 11.1 0.257 0.269 3.856 3.867 qs_scf_new_mos 17 5.0 0.000 0.000 3.311 3.350 dbcsr_mm_accdrv_process 328 12.3 0.021 0.021 3.321 3.326 jit_kernel_multiply 17 11.6 3.294 3.299 3.294 3.299 get_2c_integrals 1 6.0 0.000 0.000 2.957 2.957 mp_sync 8688 11.6 2.480 2.927 2.480 2.927 trace_sigma_gw 21 9.0 0.406 0.435 2.834 2.834 fft_wrap_pw1pw2 301 10.2 0.005 0.006 2.579 2.587 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.580 2.581 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.551 2.551 rebuild_ks_matrix 17 6.0 0.000 0.000 2.542 2.543 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.221 0.223 2.346 2.470 convert_to_new_pgrid 2421 14.1 0.036 0.037 2.375 2.381 dbm_copy 1614 15.1 2.339 2.346 2.339 2.346 build_3c_integrals 5 6.0 1.530 1.590 2.185 2.309 dbt_split_copyback 70 10.6 0.890 0.899 2.173 2.179 compute_2c_integrals 1 7.0 0.000 0.000 2.150 2.150 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=105.127, yerr=0.0 Plot: name="GW_PBE_4benzene_timings_6cpu_1gpu", title="Timings of GW_PBE_4benzene with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="rest", label="rest", y=47.267999999999994, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=26.486, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.246, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=7.724, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.72, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=6.683, 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 0.028 0.029 207.202 207.202 qs_forces 1 2.0 0.000 0.000 206.703 206.703 rebuild_ks_matrix 7 6.6 0.000 0.000 202.477 202.477 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 202.477 202.477 hfx_ks_matrix 7 8.6 0.000 0.000 198.331 198.343 dbt_total 849 11.0 0.010 0.010 147.324 147.324 hfx_ri_update_ks 7 9.6 0.000 0.000 110.895 110.895 hfx_ri_update_ks_Pmat 7 10.6 23.405 23.735 110.890 110.890 qs_energies 1 3.0 0.000 0.000 105.968 105.968 scf_env_do_scf 1 4.0 0.000 0.000 103.915 103.915 qs_ks_update_qs_env 8 6.0 0.000 0.000 101.794 101.794 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 100.691 100.691 hfx_ri_update_forces 1 7.0 1.157 1.170 87.433 87.446 dbt_contract 207 12.4 0.052 0.053 83.425 83.425 dbt_tas_total 369 13.4 0.082 0.082 68.524 68.524 dbt_tas_multiply 216 13.5 0.001 0.001 65.551 65.551 dbt_copy 423 11.8 0.046 0.047 59.020 59.189 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 56.169 56.169 dbt_tas_dbm 216 15.5 0.002 0.002 50.900 50.900 hfx_ri_forces_Pmat_3c 1 8.0 3.712 3.740 49.738 49.803 dbm_multiply 216 17.5 47.789 48.095 47.789 48.095 init_scf_loop 2 5.0 0.000 0.000 47.744 47.744 dbt_reshape 175 13.2 19.663 19.747 44.964 45.124 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 30.793 30.794 precalc_derivatives 1 8.0 1.975 2.019 30.762 30.765 mp_waitall_2 1022 16.5 23.602 23.688 23.602 23.688 dbt_tas_mm_2 91 16.5 0.001 0.001 21.042 21.042 dbt_communicate_buffer 175 14.2 0.005 0.005 19.339 19.427 dbt_tas_reserve_blocks_index 1323 15.4 1.882 1.888 18.890 19.023 dbt_crop 372 13.7 13.663 13.745 17.710 17.842 dbm_reserve_blocks 1491 16.3 17.662 17.793 17.662 17.793 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 16.879 16.879 build_3c_derivatives 3 9.0 2.414 2.430 16.698 16.706 dbt_tas_mm_3T 77 17.1 0.001 0.001 15.807 16.072 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 16.015 16.015 dbt_reserve_blocks_index 889 14.5 0.683 0.685 15.273 15.474 dbt_reserve_blocks_index_array 859 13.5 0.007 0.008 14.972 15.169 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 14.725 14.726 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.494 11.600 dbt_tas_copy 248 12.5 4.438 4.447 8.480 8.535 mp_sync 2901 12.8 6.775 7.212 6.775 7.212 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.616 5.616 dbt_tas_replicate 168 15.1 2.454 2.456 5.524 5.566 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.853 4.860 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.758 1.789 4.627 4.658 dbt_tas_communicate_buffer 336 16.2 0.006 0.006 4.284 4.287 dbt_tas_reserve_blocks_templat 266 13.6 0.112 0.115 4.115 4.188 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=207.202, 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=75.08099999999999, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=47.789, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=23.602, 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=23.405, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=19.663, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=17.662, yerr=0.0 Running RI-MP2_ammonia.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-MP2_ammonia_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.014 106.828 106.828 qs_energies 1 2.0 0.000 0.000 106.624 106.624 mp2_main 1 3.0 0.000 0.000 99.105 99.105 mp2_gpw_main 1 4.0 0.001 0.001 98.679 98.679 mp2_ri_gpw_compute_in 1 5.0 0.581 0.583 53.079 53.083 mp2_ri_gpw_compute_en 1 5.0 0.100 0.101 45.533 45.538 mp2_ri_gpw_compute_in_loop 1 6.0 0.014 0.014 44.587 44.594 mp2_ri_gpw_compute_en_RI_loop 1 6.0 13.047 13.110 42.753 42.753 dbcsr_multiply_generic 2666 8.0 0.170 0.171 23.204 23.407 ao_to_mo_and_store_B_mult_1 1328 7.0 0.015 0.016 22.215 22.418 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.768 0.775 16.932 17.017 mp2_eri_3c_integrate_gpw 1328 7.0 0.018 0.018 16.429 16.625 local_gemm 1040 8.0 16.164 16.241 16.164 16.241 make_m2s 5332 9.0 0.062 0.063 13.242 13.417 make_images 5332 10.0 2.411 2.416 13.042 13.217 multiply_cannon 2666 9.0 0.436 0.444 9.257 9.631 hybrid_alltoall_any 6683 11.6 8.680 8.865 8.962 9.148 make_images_data 5332 11.0 0.076 0.077 8.881 9.063 multiply_cannon_loop 2666 10.0 0.211 0.214 8.035 8.388 fft_wrap_pw1pw2 26668 10.4 0.148 0.151 8.011 8.359 get_2c_integrals 1 6.0 0.004 0.005 7.906 7.909 integrate_v_rspace 1338 8.0 1.117 1.131 7.861 7.904 collocate_function 1328 8.0 5.345 5.530 7.448 7.602 compute_2c_integrals 1 7.0 0.007 0.008 7.322 7.323 compute_2c_integrals_loop_lm 1 8.0 0.015 0.024 7.127 7.139 mp2_eri_2c_integrate_gpw 1 9.0 2.116 2.121 7.112 7.116 scf_env_do_scf 1 3.0 0.000 0.000 6.615 6.616 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.615 6.616 mp2_ri_gpw_compute_en_comm 221 7.0 1.058 1.058 6.100 6.208 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.806 3.831 5.693 5.704 mp2_ri_gpw_compute_en_ener 1040 7.0 5.503 5.542 5.503 5.542 grid_integrate_task_list 1338 9.0 5.364 5.396 5.364 5.396 fft_wrap_pw1pw2_20 10647 11.4 0.024 0.024 4.585 4.932 qs_scf_new_mos 10 5.0 0.000 0.000 4.913 4.919 multiply_cannon_multrec 2676 11.0 2.029 2.469 4.235 4.715 pw_gpu_r3dc1d_3d 13282 12.2 3.972 4.345 3.972 4.345 mp_sendrecv_dm3 442 8.0 3.993 4.107 3.993 4.107 eigensolver 11 5.8 0.002 0.002 3.513 3.515 potential_pw2rs 2666 10.0 0.108 0.108 2.850 2.876 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.793 2.795 cp_fm_diag_elpa_base 11 7.8 2.702 2.722 2.792 2.792 pw_gpu_c1dr3d_3d 13280 12.7 2.767 2.791 2.767 2.791 fft_wrap_pw1pw2_10 15957 11.5 0.022 0.023 2.456 2.458 collocate_single_gaussian 1328 10.0 0.099 0.099 2.397 2.431 replicate_iaK_2intgroup 1 6.0 2.226 2.240 2.369 2.382 copy_dbcsr_to_fm 1351 8.0 0.037 0.038 2.331 2.359 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.005 2.266 2.294 fill_local_i_aL 884 7.5 2.220 2.226 2.220 2.226 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=106.828, yerr=0.0 Plot: name="RI-MP2_ammonia_timings_6cpu_1gpu", title="Timings of RI-MP2_ammonia with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="rest", label="rest", y=58.07, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=16.164, 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=13.047, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.68, 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=5.503, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.364, 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 0.084 211.446 211.446 qs_energies 1 2.0 0.000 0.000 210.314 210.315 scf_env_do_scf 1 3.0 0.000 0.000 196.588 196.588 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 196.588 196.588 qs_ks_update_qs_env 15 5.0 0.000 0.000 106.163 106.189 rebuild_ks_matrix 15 6.0 0.000 0.000 105.943 105.970 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 105.943 105.970 qs_vxc_create 15 8.0 0.082 0.116 62.571 62.588 qs_scf_new_mos 15 5.0 0.001 0.001 58.251 58.284 fft_wrap_pw1pw2 1086 10.0 0.029 0.029 55.032 55.038 calculate_dispersion_nonloc 15 9.0 11.174 11.185 53.426 53.442 eigensolver 15 6.0 0.002 0.002 48.193 48.341 sum_up_and_integrate 15 8.0 0.001 0.001 41.758 41.804 integrate_v_rspace 15 9.0 0.048 0.048 41.732 41.778 grid_integrate_task_list 15 10.0 34.086 34.113 34.086 34.113 cp_fm_diag_elpa 15 7.0 0.000 0.000 29.696 29.698 cp_fm_diag_elpa_base 15 8.0 27.848 28.438 29.690 29.692 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.492 29.494 calculate_rho_elec 16 6.0 0.188 0.189 29.492 29.494 pw_gpu_c1dr3d_3d_ps 585 12.1 5.754 5.855 28.490 28.548 fft_wrap_pw1pw2_150 765 11.0 0.005 0.005 28.218 28.219 pw_gpu_r3dc1d_3d_ps 501 11.9 5.536 5.701 26.506 26.557 grid_collocate_task_list 16 7.0 17.360 17.369 17.360 17.369 cp_fm_cholesky_restore 45 7.0 16.515 17.261 16.515 17.261 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 14.191 14.253 density_rs2pw 16 7.0 0.002 0.002 11.930 11.931 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.286 10.287 vdW_energy 15 10.0 9.921 9.986 9.921 9.986 mp_alltoall_z22v 1086 14.0 9.803 9.902 9.803 9.902 pw_gpu_ffc 585 13.1 9.295 9.298 9.295 9.298 xc_vxc_pw_create 15 9.0 0.191 0.192 9.063 9.065 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.981 9.007 pw_gpu_cff 501 12.9 8.678 8.692 8.678 8.692 potential_pw2rs 15 10.0 0.007 0.007 7.599 7.617 pw_gpu_sf 585 13.1 7.063 7.080 7.063 7.080 copy_dbcsr_to_fm 16 5.9 0.001 0.001 6.868 6.955 pw_gpu_fg 501 12.9 6.869 6.896 6.869 6.896 x_to_yz 585 13.1 1.026 1.029 6.345 6.409 dbcsr_complete_redistribute 46 8.3 1.801 1.828 5.987 6.130 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.708 5.710 yz_to_x 501 12.9 0.881 0.885 5.365 5.522 xc_pw_derive 90 11.0 0.001 0.001 5.336 5.343 xc_rho_set_and_dset_create 15 10.0 0.135 0.136 5.193 5.212 build_core_ppnl 1 5.0 5.055 5.082 5.055 5.082 cp_fm_uplo_to_full 30 8.0 3.822 5.006 3.822 5.006 gspace_mixing 14 5.0 0.140 0.144 4.334 4.334 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=211.446, 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=104.463, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.086, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=27.848, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.36, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=16.515, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=11.174, 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 2.214 2.254 169.269 169.269 qs_energies 1 2.0 0.000 0.000 166.929 166.930 ls_scf 1 3.0 0.000 0.000 159.132 159.134 ls_scf_main 1 4.0 0.001 0.001 146.988 146.989 density_matrix_trs4 5 5.0 0.004 0.004 117.352 117.387 dbcsr_multiply_generic 95 6.2 0.194 0.208 101.771 101.804 multiply_cannon 95 7.2 2.388 2.458 72.452 72.646 multiply_cannon_loop 95 8.2 0.183 0.183 60.713 60.957 multiply_cannon_multrec 190 9.2 46.584 46.649 52.221 52.280 ls_scf_dm_to_ks 5 5.0 0.000 0.000 27.713 27.754 make_m2s 190 7.2 0.015 0.015 24.679 24.709 make_images 190 8.2 5.489 5.748 24.106 24.135 matrix_ls_to_qs 5 6.0 0.000 0.000 18.386 18.495 dbcsr_complete_redistribute 11 7.5 11.175 11.244 15.713 15.840 matrix_decluster 5 7.0 0.000 0.000 14.337 14.465 arnoldi_extremal 6 6.2 0.000 0.000 11.844 11.845 arnoldi_normal_ev 6 7.2 0.005 0.005 11.844 11.845 build_subspace 12 8.2 0.034 0.034 11.605 11.605 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.383 11.450 rebuild_ks_matrix 6 7.2 0.000 0.000 10.890 10.892 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.890 10.892 build_dftb_coulomb 6 9.2 0.841 0.844 10.578 10.580 dbcsr_matrix_vector_mult 310 9.0 0.079 0.080 10.449 10.495 ls_scf_init_scf 1 4.0 0.000 0.000 10.368 10.369 make_images_data 190 9.2 0.007 0.007 10.065 10.362 dbcsr_matrix_vector_mult_local 310 10.0 9.925 9.972 9.929 9.976 hybrid_alltoall_any 201 10.0 6.636 6.643 9.677 9.967 tb_ewald_overlap 6 10.2 9.407 9.431 9.407 9.431 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.271 8.272 calculate_norms 380 9.2 7.880 8.099 7.880 8.099 dbcsr_finalize 277 7.6 0.096 0.105 7.839 8.029 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.733 7.734 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 7.515 7.516 dbcsr_merge_all 247 8.6 1.536 1.746 7.230 7.411 build_qs_neighbor_lists 1 4.0 0.000 0.000 7.065 7.145 build_neighbor_lists_sab_tbe 1 5.0 6.865 6.936 6.865 6.936 setup_rec_index_2d 190 8.2 5.303 5.304 5.303 5.304 dbcsr_copy 443 8.0 0.952 0.971 5.013 5.052 dbcsr_special_finalize 285 9.2 0.005 0.005 4.902 4.908 dbcsr_add_d 130 6.0 0.001 0.001 4.567 4.767 dbcsr_add_anytype 130 7.0 1.935 1.935 4.566 4.766 dbcsr_sort_indices 643 10.1 4.731 4.746 4.731 4.746 dbcsr_dot 66 6.3 4.006 4.054 4.444 4.545 dbcsr_mm_accdrv_process 8119 10.0 0.527 0.529 4.533 4.538 dbcsr_copy_into_existing 5 8.0 4.049 4.068 4.049 4.068 dbcsr_mm_accdrv_process_sort 8119 11.0 4.005 4.013 4.005 4.013 dbcsr_data_new 3509 9.3 3.812 3.928 3.812 3.928 mp_waitall_1 2666 10.6 3.396 3.731 3.396 3.731 tree_to_linear_d 11 10.5 3.637 3.664 3.637 3.664 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=169.269, yerr=0.0 Plot: name="bench_dftb_timings_6cpu_1gpu", title="Timings of bench_dftb with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="rest", label="rest", y=84.298, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=46.584, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=11.175, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=9.925, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.407, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.88, yerr=0.0 Running dbcsr.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/dbcsr_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.006 0.007 50.470 50.470 lib_test 1 2.0 0.000 0.000 50.461 50.462 dbcsr_run_tests 3 3.0 0.000 0.001 50.460 50.461 test_multiplies_multiproc 3 4.0 0.001 0.001 39.092 39.150 dbcsr_multiply_generic 9 5.0 0.002 0.002 30.119 30.121 multiply_cannon 9 6.0 0.022 0.022 19.694 20.316 multiply_cannon_loop 9 7.0 0.003 0.003 18.219 18.715 multiply_cannon_multrec 18 8.0 9.824 10.358 17.056 17.552 dbcsr_make_random_matrix 9 4.0 7.864 7.922 11.228 11.289 dbcsr_finalize 27 5.7 0.001 0.001 7.606 7.624 dbcsr_merge_all 18 6.5 3.754 3.769 7.490 7.499 dbcsr_mm_accdrv_process 8199 9.0 1.297 1.444 7.020 7.057 dbcsr_redistribute 9 5.0 3.716 3.731 6.267 6.283 make_m2s 18 6.0 0.001 0.001 5.272 5.277 make_images 18 7.0 0.368 0.380 5.234 5.239 dbcsr_mm_accdrv_process_sort 8199 10.0 4.801 4.824 4.801 4.824 make_images_data 18 8.0 0.001 0.001 3.107 3.125 hybrid_alltoall_any 18 9.0 2.557 2.569 3.065 3.083 mp_alltoall_d11v 27 6.0 2.250 2.266 2.250 2.266 tree_to_linear_d 9 7.0 1.921 1.929 1.921 1.929 dbcsr_data_copy_aa2 18 7.5 1.674 1.675 1.674 1.675 dbcsr_data_release 507 7.7 1.474 1.479 1.474 1.479 mp_sum_l 61 4.9 0.661 1.267 0.661 1.267 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.661 1.266 dbcsr_data_new 354 7.4 1.012 1.143 1.012 1.143 dbcsr_checksum 6 5.0 1.086 1.095 1.100 1.100 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=50.47, yerr=0.0 Plot: name="dbcsr_timings_6cpu_1gpu", title="Timings of dbcsr with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="rest", label="rest", y=20.511, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.824, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.864, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.801, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.754, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.716, 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 0.042 0.044 214.928 214.928 qs_mol_dyn_low 1 2.0 0.004 0.005 213.240 213.275 qs_forces 6 3.8 0.001 0.001 132.242 132.242 qs_energies 6 4.8 0.001 0.001 124.741 124.741 scf_env_do_scf 6 5.8 0.001 0.001 117.641 117.641 scf_env_do_scf_inner_loop 113 6.2 0.006 0.009 110.252 110.252 velocity_verlet 5 3.0 0.003 0.004 103.108 103.160 rebuild_ks_matrix 119 8.1 0.001 0.001 90.980 90.981 qs_ks_build_kohn_sham_matrix 119 9.1 0.022 0.022 90.980 90.980 qs_ks_update_qs_env 119 7.3 0.001 0.001 85.860 85.861 fft_wrap_pw1pw2 2059 12.4 0.044 0.045 71.836 71.837 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 68.848 68.873 qs_vxc_create 119 10.1 0.002 0.002 57.520 57.521 xc_vxc_pw_create 119 11.1 1.586 1.588 57.518 57.519 qmmm_el_coupling 6 3.8 0.000 0.000 43.058 43.063 qmmm_elec_with_gaussian 6 4.8 0.037 0.038 43.052 43.057 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 40.982 41.053 xc_pw_derive 714 13.1 0.010 0.010 40.086 40.103 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.669 10.675 38.623 38.647 qmmm_elec_gaussian_low_G 6 6.8 35.741 35.751 35.741 35.751 qmmm_forces 6 3.8 0.002 0.002 35.082 35.082 qmmm_forces_with_gaussian 6 4.8 0.049 0.049 34.405 34.702 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 32.877 33.193 pw_gpu_r3dc1d_3d_ps 964 14.0 9.711 9.714 33.157 33.180 xc_rho_set_and_dset_create 119 12.1 2.563 2.564 28.738 28.738 qmmm_forces_gaussian_low_G 6 6.8 27.500 27.849 27.500 27.849 xc_pw_divergence 119 12.1 0.005 0.005 26.795 26.801 qs_rho_update_rho_low 119 7.3 0.001 0.001 24.009 24.237 calculate_rho_elec 119 8.3 1.149 1.151 24.008 24.236 mp_alltoall_z22v 2059 16.4 18.444 18.467 18.444 18.467 density_rs2pw 119 9.3 0.008 0.008 17.669 17.897 sum_up_and_integrate 119 10.1 0.004 0.005 16.566 16.614 integrate_v_rspace 119 11.1 0.022 0.023 16.379 16.427 x_to_yz 1095 15.8 2.339 2.343 12.403 12.416 dbcsr_multiply_generic 2598 12.3 0.106 0.107 11.458 11.592 potential_pw2rs 119 12.1 0.035 0.035 10.657 10.658 yz_to_x 964 15.0 1.802 1.804 10.182 10.186 multiply_cannon 2598 13.3 0.235 0.236 9.724 9.997 qs_ks_ddapc 119 10.1 0.003 0.003 9.572 9.582 multiply_cannon_loop 2598 14.3 0.269 0.272 9.208 9.479 pw_gpu_sf 1095 15.8 8.717 8.727 8.717 8.727 pw_gpu_fg 964 15.0 8.211 8.251 8.211 8.251 init_scf_loop 6 6.8 0.000 0.000 7.385 7.386 qs_scf_new_mos 113 7.2 0.001 0.001 7.268 7.268 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.267 7.267 ot_scf_mini 113 9.2 0.002 0.002 6.966 6.967 multiply_cannon_multrec 5196 15.3 3.217 3.258 6.787 6.842 pw_gpu_ffc 1095 15.8 6.817 6.830 6.817 6.830 grid_integrate_task_list 119 12.1 5.699 5.748 5.699 5.748 xc_functional_eval 238 13.1 0.003 0.003 5.455 5.455 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.377 5.409 qmmm_forces_with_gaussian_LG 6 7.8 5.377 5.409 5.377 5.409 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 5.241 5.302 qmmm_elec_with_gaussian_LG 6 7.8 5.241 5.302 5.241 5.302 grid_collocate_task_list 119 9.3 5.161 5.170 5.161 5.170 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.154 5.154 pw_gpu_cff 964 15.0 4.983 4.998 4.983 4.998 pw_poisson_solve 125 9.9 0.003 0.003 4.855 4.868 ot_mini 113 10.2 0.001 0.001 4.799 4.800 init_scf_run 6 5.8 0.000 0.000 4.667 4.667 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.667 4.667 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=214.928, 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=112.863, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=35.741, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=27.5, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.444, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.669, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.711, yerr=0.0 Summary: Performance test took 42 minutes. Status: OK ---> Removed intermediate container f03eb6f7dec5 ---> 68bd9cb74aed Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 472d0fd8e1c3 ---> Removed intermediate container 472d0fd8e1c3 ---> c081dd4bd622 Step 47/47 : ENTRYPOINT [] ---> Running in c24fea7d1b40 ---> Removed intermediate container c24fea7d1b40 ---> d8d55d5bb13d [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built d8d55d5bb13d 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: 2026-08-29 07:17:40+00:00