StartDate: 2026-08-16 06:07:09+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: fdbe44115d2e7b8397e7949d16488b0f455a48ef CommitTime: 2026-08-15 21:15:41 +0200 CommitAuthor: Dynamics of Condensed Matter CommitSubject: Extend native SKALA atom grids to direct valence and mixed kinds (#5757) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=fdbe44115d2e7b8397e7949d16488b0f455a48ef 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 425MB Step 1/47 : FROM nvidia/cuda:12.9.1-devel-ubuntu24.04 12.9.1-devel-ubuntu24.04: Pulling from nvidia/cuda 32f112e3802c: Pulling fs layer 644e9b203583: Pulling fs layer 02559cd4bc8d: Pulling fs layer 2cd52cbb1ebe: Pulling fs layer 6e8af4fd0a07: Pulling fs layer 15a17189b2df: Pulling fs layer 02cb0e091e33: Pulling fs layer 9c3d619183d2: Pulling fs layer 7f7602a82106: Pulling fs layer 5a2aba542b08: Pulling fs layer 6cb9b761b877: Pulling fs layer 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 2cd52cbb1ebe: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 32f112e3802c: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Verifying Checksum 9c3d619183d2: Download complete 7f7602a82106: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 6cb9b761b877: Verifying Checksum 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: Download complete 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/47 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/47 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/47 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/47 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/47 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/47 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> ae920e0abda3 Step 8/47 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 94839a704e2d Step 9/47 : RUN mkdir scripts ---> Using cache ---> 433a8b0a0499 Step 10/47 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./scripts/ ---> Using cache ---> da60dbc45fc4 Step 11/47 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 49999c876b23 Step 12/47 : RUN ./install_cp2k_toolchain.sh --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --with-libgint=install --with-sirius=install --gpu-ver=V100 --dry-run ---> Using cache ---> 0e84855041d7 Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 7511592aadf5 Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 47a8c9244a17 Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> d924091bbd1f Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 3daa2c67d372 Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 735e8539abf8 Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> ce67811fa729 Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> eb9eae86c925 Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> dbf035bfbafe Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 1bd770af7544 Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> e34ab0170bf9 Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 28c5c25b5fb3 Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 9736661be586 Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 94c3eda6bf31 Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 137c6aede476 Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> a4e9e9791b91 Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> 2200b689bd47 Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> 98e4b170f0f6 Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 7ba01a541d98 Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> 2d173f5ac8ed Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> 9505d25cc9b2 Step 33/47 : WORKDIR /opt/cp2k ---> Using cache ---> aef8e44c6b66 Step 34/47 : COPY ./src ./src ---> c4ccf2c49c7c Step 35/47 : COPY ./data ./data ---> 7a08a23e2c91 Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> 4168b5592922 Step 37/47 : COPY ./cmake ./cmake ---> a7be7889e82b Step 38/47 : COPY ./CMakeLists.txt . ---> 3068c5aac538 Step 39/47 : COPY ./CMakePresets.json . ---> ca3f6d429ab5 Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> bab27623bffa Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in f7745ea83d21 ==================== 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 (13.4s) -- Generating done (0.6s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container f7745ea83d21 ---> 700130503dcf Step 42/47 : COPY ./benchmarks ./benchmarks ---> 72b949f085c0 Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> 4dc58fb00218 Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 5cda3d436e48 Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in e2ca6a4376f7 ============== 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 0.029 0.029 102.916 102.916 qs_mol_dyn_low 1 2.0 0.005 0.005 102.470 102.473 qs_forces 11 3.9 0.002 0.002 102.420 102.420 qs_energies 11 4.9 0.001 0.001 91.063 91.063 scf_env_do_scf 11 5.9 0.001 0.001 75.509 75.509 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 64.504 64.504 velocity_verlet 10 3.0 0.002 0.002 63.463 63.481 rebuild_ks_matrix 119 8.3 0.001 0.001 27.804 27.806 qs_ks_build_kohn_sham_matrix 119 9.3 0.022 0.023 27.803 27.805 dbcsr_multiply_generic 2286 12.5 0.155 0.157 26.289 26.343 qs_ks_update_qs_env 119 7.6 0.001 0.001 25.796 25.797 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.259 22.267 calculate_rho_elec 119 8.7 0.902 0.907 22.258 22.266 qs_scf_new_mos 108 7.5 0.001 0.001 21.536 21.538 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.535 21.537 ot_scf_mini 108 9.5 0.003 0.003 19.452 19.454 fft_wrap_pw1pw2 1201 11.6 0.023 0.023 17.049 17.070 sum_up_and_integrate 119 10.3 0.005 0.005 14.608 14.654 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.599 14.602 integrate_v_rspace 119 11.3 0.365 0.365 14.512 14.558 multiply_cannon 2286 13.5 0.354 0.362 13.313 13.345 multiply_cannon_loop 2286 14.5 0.275 0.276 12.158 12.175 ot_mini 108 10.5 0.001 0.001 11.358 11.360 make_m2s 4572 13.5 0.048 0.048 11.254 11.267 density_rs2pw 119 9.7 0.008 0.009 11.019 11.114 make_images 4572 14.5 1.192 1.195 11.067 11.079 init_scf_loop 11 6.9 0.000 0.000 10.921 10.921 grid_collocate_task_list 119 9.7 10.306 10.375 10.306 10.375 pw_gpu_r3dc1d_3d_ps 606 13.1 2.378 2.388 8.713 8.724 pw_gpu_c1dr3d_3d_ps 595 14.2 2.264 2.291 8.305 8.338 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.065 8.197 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.851 7.851 grid_integrate_task_list 119 12.3 7.530 7.575 7.530 7.575 prepare_preconditioner 11 7.9 0.000 0.000 7.527 7.530 make_preconditioner 11 8.9 0.000 0.000 7.527 7.530 init_scf_run 11 5.9 0.000 0.000 7.007 7.007 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.006 7.006 qs_ot_get_derivative 108 11.5 0.002 0.002 6.917 6.918 hybrid_alltoall_any 4725 16.4 4.884 4.885 6.666 6.668 potential_pw2rs 119 12.3 0.038 0.038 6.616 6.618 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.350 6.614 multiply_cannon_multrec 4572 15.5 2.195 2.196 6.572 6.596 make_images_data 4572 15.5 0.059 0.060 6.531 6.541 ot_diis_step 108 11.5 0.006 0.006 4.414 4.414 mp_alltoall_z22v 1201 15.6 4.367 4.396 4.367 4.396 build_core_ppl_forces 11 5.9 4.154 4.260 4.154 4.260 wfi_extrapolate 11 7.9 0.001 0.001 4.117 4.117 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.967 4.033 dbcsr_mm_accdrv_process 9594 16.2 0.948 1.270 3.935 3.962 apply_preconditioner_dbcsr 119 12.6 0.000 0.001 3.834 3.834 apply_single 119 13.6 0.001 0.001 3.833 3.834 mp_waitall_1 64495 16.9 3.673 3.711 3.673 3.711 dbcsr_complete_redistribute 329 12.2 1.277 1.298 3.402 3.666 calculate_dm_sparse 119 9.5 0.001 0.001 3.526 3.527 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.471 3.483 qs_ot_get_p 119 10.4 0.002 0.002 3.420 3.423 multiply_cannon_sync_h2d 4572 15.5 3.174 3.182 3.174 3.182 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.154 3.155 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.808 2.811 transfer_rs2pw 487 10.6 0.008 0.009 2.642 2.781 pw_poisson_solve 119 10.3 0.003 0.003 2.746 2.749 yz_to_x 606 14.1 0.476 0.481 2.701 2.717 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.669 2.675 x_to_yz 595 15.2 0.520 0.524 2.662 2.667 qs_create_task_list 11 7.9 0.000 0.000 2.587 2.660 generate_qs_task_list 11 8.9 1.184 1.204 2.587 2.660 jit_kernel_multiply 12 15.6 2.357 2.652 2.357 2.652 calculate_first_density_matrix 1 7.0 0.000 0.000 2.423 2.423 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.415 2.416 cp_fm_cholesky_invert 11 10.9 2.346 2.346 2.346 2.346 transfer_rs2pw_140 130 11.5 1.554 1.561 2.192 2.337 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.269 2.270 qs_ot_p2m_diag 50 11.0 0.089 0.089 2.212 2.212 pw_gpu_fg 606 14.1 2.190 2.206 2.190 2.206 build_core_ppl 11 7.9 2.062 2.112 2.062 2.112 dbcsr_special_finalize 6858 15.5 0.042 0.042 2.099 2.109 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.068 2.074 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=102.916, yerr=0.0 Plot: name="H2O-64_timings_6cpu_1gpu", title="Timings of H2O-64 with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="rest", label="rest", y=71.675, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.306, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.53, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.884, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.367, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.154, 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 0.031 94.674 94.674 qs_mol_dyn_low 1 2.0 0.004 0.005 94.219 94.222 qs_forces 11 3.9 0.002 0.002 94.169 94.169 qs_energies 11 4.9 0.001 0.001 82.851 82.851 scf_env_do_scf 11 5.9 0.001 0.001 66.836 66.836 velocity_verlet 10 3.0 0.002 0.002 59.805 59.823 scf_env_do_scf_inner_loop 96 6.5 0.006 0.008 55.690 55.690 rebuild_ks_matrix 107 8.3 0.001 0.001 25.394 25.398 qs_ks_build_kohn_sham_matrix 107 9.3 0.020 0.020 25.394 25.398 dbcsr_multiply_generic 1966 12.4 0.135 0.136 24.284 24.290 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.250 23.254 qs_scf_new_mos 96 7.5 0.001 0.001 19.451 19.455 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.450 19.454 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.861 17.865 calculate_rho_elec 107 8.7 0.803 0.809 17.861 17.865 ot_scf_mini 96 9.5 0.003 0.003 17.646 17.651 fft_wrap_pw1pw2 1081 11.6 0.021 0.022 15.423 15.448 sum_up_and_integrate 107 10.3 0.004 0.004 13.523 13.542 integrate_v_rspace 107 11.3 0.323 0.324 13.436 13.455 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.254 13.287 multiply_cannon 1966 13.4 0.302 0.308 12.364 12.497 multiply_cannon_loop 1966 14.4 0.236 0.237 11.298 11.332 init_scf_loop 11 6.9 0.000 0.000 11.062 11.063 make_m2s 3932 13.4 0.042 0.042 10.389 10.505 ot_mini 96 10.5 0.001 0.001 10.339 10.341 make_images 3932 14.4 1.110 1.159 10.225 10.339 density_rs2pw 107 9.7 0.008 0.008 10.019 10.107 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.598 8.598 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.044 8.152 pw_gpu_r3dc1d_3d_ps 546 13.1 2.202 2.251 7.975 7.978 prepare_preconditioner 11 7.9 0.000 0.000 7.631 7.633 make_preconditioner 11 8.9 0.000 0.000 7.631 7.633 pw_gpu_c1dr3d_3d_ps 535 14.2 2.024 2.041 7.420 7.444 grid_integrate_task_list 107 12.3 7.184 7.203 7.184 7.203 grid_collocate_task_list 107 9.7 7.012 7.081 7.012 7.081 init_scf_run 11 5.9 0.000 0.000 6.738 6.738 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.737 6.737 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.398 6.657 qs_ot_get_derivative 96 11.5 0.002 0.002 6.205 6.208 hybrid_alltoall_any 4079 16.3 4.485 4.574 6.200 6.207 make_images_data 3932 15.4 0.051 0.051 6.065 6.074 multiply_cannon_multrec 3932 15.4 1.828 1.851 5.989 6.000 potential_pw2rs 107 12.3 0.034 0.034 5.929 5.930 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.280 4.352 build_core_ppl_forces 11 5.9 4.096 4.199 4.096 4.199 ot_diis_step 96 11.5 0.005 0.005 4.112 4.112 mp_alltoall_z22v 1081 15.6 3.948 4.043 3.948 4.043 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.950 3.997 wfi_extrapolate 11 7.9 0.001 0.001 3.868 3.868 dbcsr_mm_accdrv_process 8450 16.1 0.610 0.636 3.808 3.826 dbcsr_complete_redistribute 317 12.2 1.290 1.306 3.551 3.815 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.708 3.709 apply_single 107 13.6 0.001 0.001 3.708 3.709 mp_waitall_1 55487 16.8 3.405 3.531 3.405 3.531 qs_create_task_list 11 7.9 0.000 0.000 3.414 3.435 generate_qs_task_list 11 8.9 1.488 1.506 3.414 3.435 calculate_dm_sparse 107 9.5 0.001 0.001 3.227 3.228 multiply_cannon_sync_h2d 3932 15.4 3.144 3.166 3.144 3.166 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.159 3.160 qs_ot_get_p 107 10.4 0.001 0.001 3.001 3.007 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.797 2.819 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.809 2.812 jit_kernel_multiply 12 15.8 2.638 2.653 2.638 2.653 yz_to_x 546 14.1 0.433 0.436 2.471 2.537 transfer_rs2pw 439 10.6 0.008 0.008 2.398 2.523 pw_poisson_solve 107 10.3 0.003 0.003 2.459 2.463 calculate_first_density_matrix 1 7.0 0.000 0.000 2.434 2.434 x_to_yz 535 15.2 0.469 0.472 2.378 2.400 cp_fm_cholesky_invert 11 10.9 2.317 2.318 2.317 2.318 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.274 2.278 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.209 2.226 transfer_rs2pw_140 118 11.5 1.411 1.423 1.991 2.121 build_core_ppl 11 7.9 2.057 2.095 2.057 2.095 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.794 2.054 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.033 2.034 pw_gpu_fg 546 14.1 1.993 2.001 1.993 2.001 qs_ot_p2m_diag 44 11.0 0.078 0.080 1.946 1.949 build_overlap_matrix_low 22 6.9 1.814 1.830 1.908 1.924 build_kinetic_matrix_low 22 6.9 1.802 1.817 1.899 1.913 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=94.674, yerr=0.0 Plot: name="H2O-64_nonortho_timings_6cpu_1gpu", title="Timings of H2O-64_nonortho with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="rest", label="rest", y=67.94900000000001, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.184, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=7.012, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.485, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.096, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=3.948, yerr=0.0 Running w64PBE.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/w64PBE_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.047 0.049 246.069 246.069 qs_mol_dyn_low 1 2.0 0.005 0.005 245.334 245.337 qs_forces 11 3.9 0.002 0.002 245.281 245.281 qs_energies 11 4.9 0.001 0.001 212.958 212.959 velocity_verlet 10 3.0 0.001 0.002 193.507 193.526 scf_env_do_scf 11 5.9 0.001 0.002 191.741 191.741 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 167.384 167.384 rebuild_ks_matrix 117 8.5 0.001 0.001 126.698 126.700 qs_ks_build_kohn_sham_matrix 117 9.5 0.023 0.023 126.697 126.699 qs_ks_update_qs_env 120 7.8 0.001 0.001 112.777 112.780 fft_wrap_pw1pw2 2000 12.9 0.048 0.048 70.787 70.846 qs_vxc_create 117 10.5 0.002 0.002 67.358 67.381 xc_vxc_pw_create 117 11.5 1.502 1.507 67.355 67.378 fft_wrap_pw1pw2_200 1298 14.3 0.009 0.009 67.005 67.065 qs_rho_update_rho_low 117 7.9 0.001 0.001 61.898 61.910 calculate_rho_elec 117 8.9 1.273 1.274 61.897 61.910 sum_up_and_integrate 117 10.5 0.005 0.005 44.629 44.756 integrate_v_rspace 117 11.5 0.221 0.224 44.436 44.563 grid_collocate_task_list 117 9.9 41.850 41.963 41.850 41.963 xc_pw_derive 702 13.5 0.010 0.010 39.383 39.393 xc_rho_set_and_dset_create 117 12.5 0.946 0.948 39.305 39.341 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.676 10.720 37.867 37.882 grid_integrate_task_list 117 12.5 33.021 33.146 33.021 33.146 pw_gpu_r3dc1d_3d_ps 947 14.5 9.644 9.656 32.859 32.903 xc_pw_divergence 117 12.5 0.006 0.006 26.132 26.161 init_scf_loop 14 6.8 0.001 0.001 24.290 24.290 mp_alltoall_z22v 2000 16.9 19.085 19.107 19.085 19.107 density_rs2pw 117 9.9 0.009 0.010 18.740 18.861 dbcsr_multiply_generic 2035 12.5 0.148 0.148 18.705 18.816 xc_functional_eval 117 13.5 0.002 0.002 17.847 17.861 pbe_lda_eval 117 14.5 17.845 17.860 17.845 17.860 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 17.390 17.570 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.730 14.731 qs_scf_new_mos 106 7.8 0.001 0.001 13.847 13.853 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.846 13.852 x_to_yz 1053 16.2 2.629 2.638 12.666 12.731 ot_scf_mini 106 9.8 0.003 0.003 12.398 12.399 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.625 11.625 potential_pw2rs 117 12.5 0.059 0.060 11.194 11.199 yz_to_x 947 15.5 1.855 1.864 10.904 10.929 multiply_cannon 2035 13.5 0.312 0.316 9.519 9.543 build_core_ppl_forces 11 5.9 8.945 9.111 8.945 9.111 init_scf_run 11 5.9 0.000 0.000 9.090 9.090 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.089 9.089 pw_gpu_sf 1053 16.2 8.555 8.584 8.555 8.584 prepare_preconditioner 14 7.8 0.000 0.000 8.561 8.564 make_preconditioner 14 8.8 0.000 0.000 8.561 8.564 multiply_cannon_loop 2035 14.5 0.244 0.248 8.468 8.487 make_m2s 4070 13.5 0.045 0.046 7.638 7.649 pw_gpu_fg 947 15.5 7.584 7.605 7.584 7.605 ot_mini 106 10.8 0.001 0.001 7.559 7.561 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.448 7.473 make_images 4070 14.5 1.026 1.041 7.452 7.462 wfi_extrapolate 11 7.9 0.002 0.002 7.081 7.081 pw_gpu_ffc 1053 16.2 5.951 5.957 5.951 5.957 build_kinetic_matrix_low 22 6.9 5.315 5.329 5.408 5.420 build_overlap_matrix_low 22 6.9 5.269 5.283 5.347 5.360 pw_poisson_solve 117 10.5 0.003 0.003 4.867 4.873 qs_ot_get_derivative 106 11.8 0.002 0.002 4.685 4.686 pw_gpu_cff 947 15.5 4.664 4.679 4.664 4.679 transfer_rs2pw 479 10.8 0.009 0.010 4.343 4.492 make_full_single_inverse 14 9.8 0.002 0.002 4.317 4.319 multiply_cannon_multrec 4070 15.5 1.752 1.789 4.301 4.315 pw_derive 1053 13.8 4.185 4.199 4.185 4.199 make_images_data 4070 15.5 0.056 0.056 4.005 4.018 hybrid_alltoall_any 4213 16.4 2.792 2.797 3.987 3.998 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.810 3.814 transfer_rs2pw_200 128 11.7 2.581 2.622 3.606 3.763 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.445 3.596 mp_waitall_1 57459 16.9 3.465 3.481 3.465 3.481 build_core_ppl 11 7.9 3.432 3.474 3.432 3.474 transfer_pw2rs 479 13.4 0.006 0.006 3.134 3.136 ot_diis_step 106 11.8 0.005 0.005 2.851 2.851 pw_copy 1755 13.0 2.810 2.821 2.810 2.821 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.722 2.733 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.722 2.722 dbcsr_sym_matrix_vector_mult 1269 12.5 0.037 0.037 2.685 2.686 transfer_pw2rs_200 128 14.1 1.616 1.630 2.513 2.515 gev_build_subspace 23 11.5 0.010 0.010 2.510 2.510 qs_create_task_list 11 7.9 0.000 0.000 2.472 2.500 generate_qs_task_list 11 8.9 1.375 1.375 2.471 2.500 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.451 2.453 apply_single 120 13.8 0.001 0.001 2.451 2.452 dbcsr_complete_redistribute 323 11.8 0.918 0.939 2.209 2.388 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.320 2.333 2.326 2.339 dbcsr_mm_accdrv_process 9388 16.2 0.706 0.774 2.259 2.276 pw_poisson_set 118 11.5 0.005 0.005 2.197 2.203 calculate_dm_sparse 117 9.7 0.001 0.001 2.166 2.172 multiply_cannon_sync_h2d 4070 15.5 2.069 2.100 2.069 2.100 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.067 2.068 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.981 1.985 pw_integral_ab_c1d_c1d_gs 117 11.5 1.855 1.857 1.882 1.887 qs_ot_get_p 120 10.5 0.001 0.001 1.706 1.711 pw_axpy 1170 12.0 1.628 1.633 1.628 1.633 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.375 1.530 dbcsr_special_finalize 6105 15.5 0.036 0.036 1.494 1.504 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.449 1.488 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.476 1.479 dbcsr_merge_single_wm 4070 16.5 0.136 0.136 1.379 1.387 mp_sendrecv_dv 479 12.8 1.252 1.361 1.252 1.361 cp_fm_cholesky_invert 14 10.8 1.356 1.356 1.356 1.356 multiply_cannon_metrocomm1 4070 15.5 0.013 0.013 1.284 1.330 calculate_rho_core 11 7.9 0.168 0.168 1.287 1.312 dbcsr_dot 1125 12.2 1.204 1.212 1.289 1.294 calculate_first_density_matrix 1 7.0 0.000 0.000 1.160 1.160 jit_kernel_multiply 12 15.0 1.027 1.107 1.027 1.107 transfer_dbcsr_to_fm 14 10.8 0.001 0.001 0.942 0.971 dbcsr_sort_data 4070 17.5 0.962 0.969 0.962 0.969 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.960 0.961 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.798 0.945 dbcsr_finalize 4628 13.9 0.061 0.061 0.899 0.928 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.854 0.855 dbcsr_copy 7812 13.3 0.205 0.205 0.817 0.830 dbcsr_merge_all 4098 15.1 0.184 0.186 0.789 0.817 build_core_ppnl_forces 11 5.9 0.802 0.813 0.802 0.813 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.809 0.811 calculate_ptrace_kp 234 9.5 0.001 0.001 0.808 0.810 mp_alltoall_d11v 1899 13.8 0.794 0.803 0.794 0.803 grid_create_task_list 11 9.9 0.774 0.795 0.774 0.795 qs_ot_p2m_diag 19 11.0 0.037 0.038 0.785 0.786 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.732 0.741 cp_fm_cholesky_decompose 28 10.5 0.699 0.728 0.699 0.728 mp_sum_d 3821 11.6 0.473 0.682 0.473 0.682 make_images_pack 4070 15.5 0.648 0.649 0.663 0.664 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.660 0.660 qs_init_subsys 1 2.0 0.001 0.001 0.647 0.647 qs_env_setup 1 3.0 0.000 0.000 0.639 0.640 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.639 0.640 pw_env_rebuild 1 5.0 0.000 0.000 0.639 0.640 cp_fm_uplo_to_full 47 13.4 0.478 0.634 0.478 0.634 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.627 0.627 cp_fm_diag_elpa_base 19 14.0 0.616 0.618 0.626 0.626 pw_grid_setup 4 6.0 0.000 0.000 0.613 0.614 pw_grid_setup_internal 4 7.0 0.007 0.007 0.603 0.604 transfer_rs2pw_70 117 11.9 0.393 0.394 0.570 0.579 make_basis_sm 14 9.3 0.001 0.001 0.571 0.572 dbcsr_copy_into_existing 22 7.9 0.556 0.568 0.556 0.568 pw_zero 585 13.0 0.556 0.557 0.556 0.557 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.557 0.557 dbcsr_mm_accdrv_process_sort 9388 17.2 0.526 0.530 0.526 0.530 acc_transpose_blocks 4070 15.5 0.024 0.024 0.518 0.524 pw_grid_sort 4 8.0 0.356 0.359 0.481 0.486 transfer_pw2rs_70 117 14.5 0.315 0.317 0.482 0.483 mp_sum_l 6134 13.5 0.363 0.482 0.363 0.482 dbcsr_sort_indices 10929 16.5 0.443 0.446 0.443 0.446 calculate_ecore_overlap 22 5.9 0.001 0.002 0.236 0.443 parallel_gemm_fm_cosma 96 8.9 0.416 0.419 0.416 0.419 ot_scf_init 14 7.8 0.002 0.002 0.413 0.418 compute_matrix_w 11 5.9 0.000 0.000 0.413 0.415 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.413 0.415 reorthogonalize_vectors 10 9.0 0.000 0.000 0.407 0.407 dbcsr_data_copy_aa2 2343 15.5 0.383 0.392 0.383 0.392 mp_alltoall_i22 633 13.6 0.209 0.364 0.209 0.364 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.229 0.231 0.349 0.353 dbcsr_desymmetrize_deep 143 11.8 0.088 0.089 0.336 0.339 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.327 0.328 dbcsr_add_d 1795 13.1 0.003 0.003 0.325 0.327 dbcsr_add_anytype 1795 14.1 0.173 0.176 0.322 0.324 setup_rec_index_2d 4070 14.5 0.308 0.309 0.308 0.309 distribute_tasks 11 9.9 0.306 0.307 0.306 0.307 pw_scale 468 12.0 0.301 0.307 0.301 0.307 integrate_v_core_rspace 11 7.9 0.070 0.070 0.297 0.299 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.289 0.295 dbcsr_mm_multrec_finalize 2035 17.5 0.023 0.024 0.284 0.290 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.280 0.282 dbcsr_mm_sched_finalize 2035 18.5 0.256 0.261 0.261 0.267 pw_multiply_with 117 11.5 0.261 0.263 0.261 0.263 dbcsr_make_untransposed_blocks 2481 13.4 0.240 0.240 0.252 0.253 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=246.069, 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=123.59199999999998, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=41.85, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.021, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.085, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=17.845, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.676, 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 0.197 0.199 1065.737 1065.737 qs_mol_dyn_low 1 2.0 0.004 0.004 1063.353 1063.356 qs_forces 11 3.9 0.002 0.002 1063.304 1063.304 qs_energies 11 4.9 0.001 0.001 956.868 956.869 scf_env_do_scf 11 5.9 0.001 0.002 916.952 916.952 velocity_verlet 10 3.0 0.002 0.002 851.502 851.519 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 823.251 823.251 rebuild_ks_matrix 117 8.5 0.001 0.001 774.304 774.309 qs_ks_build_kohn_sham_matrix 117 9.5 0.024 0.024 774.303 774.308 qs_ks_update_qs_env 119 7.8 0.001 0.001 682.775 682.780 qs_vxc_create 117 10.5 0.003 0.003 528.232 528.281 xc_vxc_pw_create 117 11.5 4.800 4.800 528.229 528.278 fft_wrap_pw1pw2 3053 12.6 0.074 0.075 448.896 448.940 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 430.496 430.592 xc_rho_set_and_dset_create 117 12.5 6.235 6.256 395.742 395.811 xc_functional_eval 234 13.5 0.004 0.004 289.034 289.117 libxc_spin_unpolarized_eval 234 14.5 289.024 289.108 289.030 289.114 qs_rho_update_rho_low 117 7.9 0.001 0.001 233.395 233.404 calculate_rho_elec 234 8.9 7.036 7.061 233.394 233.402 pw_gpu_c1dr3d_3d_ps 1521 15.1 124.392 124.964 225.347 225.456 pw_gpu_r3dc1d_3d_ps 1532 14.1 125.880 126.353 223.456 223.607 xc_pw_derive 702 13.5 0.012 0.013 192.581 192.863 sum_up_and_integrate 117 10.5 0.008 0.008 190.183 190.448 integrate_v_rspace 234 11.5 0.439 0.441 189.301 189.569 density_rs2pw 234 9.9 0.022 0.023 171.896 172.330 xc_pw_divergence 117 12.5 0.007 0.007 126.349 126.492 potential_pw2rs 234 12.5 0.291 0.294 100.423 100.484 init_scf_loop 13 6.8 0.000 0.000 93.634 93.635 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 92.326 92.328 grid_integrate_task_list 234 12.5 88.437 88.768 88.437 88.768 mp_alltoall_z22v 3053 16.6 76.792 77.192 76.792 77.192 grid_collocate_task_list 234 9.9 54.259 54.644 54.259 54.644 x_to_yz 1521 16.1 9.614 9.624 46.944 47.329 yz_to_x 1532 15.1 7.769 7.784 47.231 47.251 transfer_rs2pw 947 10.9 0.021 0.021 37.000 37.457 pw_gpu_sf 1521 16.1 32.919 32.977 32.919 32.977 transfer_rs2pw_400 245 11.8 26.418 26.562 32.453 32.880 pw_gpu_fg 1532 15.1 31.142 31.255 31.142 31.255 transfer_pw2rs 947 13.5 0.017 0.017 30.484 30.488 transfer_pw2rs_400 245 14.3 21.531 21.627 27.130 27.132 init_scf_run 11 5.9 0.000 0.000 25.541 25.541 scf_env_initial_rho_setup 11 6.9 0.000 0.001 25.541 25.541 wfi_extrapolate 11 7.9 0.002 0.002 21.817 21.817 pw_gpu_ffc 1521 16.1 21.063 21.419 21.063 21.419 dbcsr_multiply_generic 2100 12.6 0.149 0.149 19.241 19.502 pw_gpu_cff 1532 15.1 19.045 19.460 19.045 19.460 pw_poisson_solve 117 10.5 0.004 0.004 18.321 18.322 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.476 14.574 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 13.934 14.100 qs_scf_new_mos 106 7.8 0.001 0.001 14.088 14.093 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.087 14.092 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.866 13.866 pw_derive 1053 13.8 12.586 12.639 12.586 12.639 ot_scf_mini 106 9.8 0.003 0.003 12.618 12.621 pw_copy 2223 13.1 9.589 9.611 9.589 9.611 multiply_cannon 2100 13.6 0.317 0.323 9.596 9.611 mp_waitall_1 59747 17.0 9.192 9.247 9.192 9.247 pw_integral_ab_c1d_c1d_gs 117 11.5 8.371 8.408 8.806 8.819 multiply_cannon_loop 2100 14.6 0.253 0.255 8.530 8.544 prepare_preconditioner 13 7.8 0.000 0.000 8.502 8.506 make_preconditioner 13 8.8 0.000 0.000 8.502 8.506 mp_sendrecv_dv 947 12.9 7.282 7.883 7.282 7.883 make_m2s 4200 13.6 0.045 0.045 7.676 7.698 ot_mini 106 10.8 0.001 0.001 7.663 7.666 make_images 4200 14.6 1.041 1.045 7.489 7.511 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.312 7.329 pw_poisson_set 118 11.5 0.006 0.006 7.035 7.037 build_core_ppl_forces 11 5.9 6.557 6.728 6.557 6.728 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.181 6.244 pw_axpy 1638 11.7 6.106 6.118 6.106 6.118 calculate_rho_core 11 7.9 0.456 0.456 5.202 5.263 qs_ot_get_derivative 106 11.8 0.002 0.002 4.756 4.760 build_kinetic_matrix_low 22 6.9 4.628 4.634 4.714 4.719 build_overlap_matrix_low 22 6.9 4.555 4.565 4.632 4.641 multiply_cannon_multrec 4200 15.6 1.780 1.833 4.362 4.419 make_full_single_inverse 13 9.8 0.002 0.002 4.089 4.090 hybrid_alltoall_any 4338 16.5 2.782 2.808 4.033 4.043 make_images_data 4200 15.6 0.055 0.055 4.003 4.017 transfer_rs2pw_140 234 11.9 2.812 2.817 3.819 3.854 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.606 3.752 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.941 2.989 ot_diis_step 106 11.8 0.006 0.006 2.883 2.884 build_core_ppl 11 7.9 2.664 2.730 2.664 2.730 transfer_pw2rs_140 234 14.5 1.716 1.717 2.709 2.713 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.593 2.593 dbcsr_sym_matrix_vector_mult 1206 12.5 0.035 0.036 2.558 2.559 dbcsr_complete_redistribute 312 11.8 1.012 1.020 2.347 2.497 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.437 2.438 apply_single 119 13.8 0.001 0.001 2.437 2.437 gev_build_subspace 22 11.5 0.010 0.010 2.397 2.397 pw_zero 702 12.6 2.261 2.304 2.261 2.304 dbcsr_mm_accdrv_process 9484 16.3 0.475 0.618 2.275 2.278 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.220 2.227 2.226 2.233 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.195 2.198 calculate_dm_sparse 117 9.7 0.001 0.001 2.192 2.193 qs_init_subsys 1 2.0 0.001 0.001 2.095 2.095 qs_env_setup 1 3.0 0.000 0.000 2.084 2.087 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.083 2.087 pw_env_rebuild 1 5.0 0.000 0.000 2.083 2.087 multiply_cannon_sync_h2d 4200 15.6 2.021 2.023 2.021 2.023 pw_grid_setup 4 6.0 0.000 0.000 2.017 2.021 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.994 1.996 pw_grid_setup_internal 4 7.0 0.021 0.022 1.985 1.988 qs_create_task_list 11 7.9 0.000 0.000 1.859 1.908 generate_qs_task_list 11 8.9 0.930 0.944 1.858 1.907 qs_ot_get_p 119 10.6 0.001 0.001 1.780 1.785 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.738 1.756 mp_sum_d 3885 11.5 1.348 1.634 1.348 1.634 pw_grid_sort 4 8.0 1.200 1.201 1.624 1.624 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.377 1.521 dbcsr_special_finalize 6300 15.6 0.037 0.037 1.504 1.510 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.498 1.499 jit_kernel_multiply 13 15.1 1.259 1.403 1.259 1.403 dbcsr_merge_single_wm 4200 16.6 0.136 0.140 1.385 1.392 integrate_v_core_rspace 11 7.9 0.156 0.156 1.384 1.387 multiply_cannon_metrocomm1 4200 15.6 0.013 0.013 1.305 1.368 dbcsr_dot 1134 12.2 1.210 1.213 1.296 1.300 cp_fm_cholesky_invert 13 10.8 1.291 1.291 1.291 1.291 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.241 1.253 calculate_first_density_matrix 1 7.0 0.000 0.000 1.180 1.180 pw_scale 585 11.9 1.117 1.132 1.117 1.132 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1065.737, 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=361.2120000000001, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=289.024, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=125.88, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=124.392, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.437, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=76.792, yerr=0.0 Running GW_PBE_4benzene.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/GW_PBE_4benzene_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.023 109.126 109.126 qs_energies 1 2.0 0.000 0.000 108.780 108.786 mp2_main 1 3.0 0.000 0.000 102.018 102.024 mp2_gpw_main 1 4.0 0.000 0.000 100.322 100.328 rpa_ri_compute_en 1 5.0 0.000 0.000 91.657 91.662 rpa_num_int 1 6.0 0.001 0.001 91.648 91.653 dbt_total 2336 9.6 0.021 0.021 73.182 73.183 compute_mat_P_omega 1 7.0 0.001 0.002 72.283 72.284 compute_mat_P_omega_contract 10 8.0 5.456 5.464 71.951 71.964 dbt_contract 787 11.0 0.049 0.049 49.048 49.048 dbt_tas_total 1149 12.2 0.148 0.148 38.363 38.363 dbt_tas_multiply 807 12.1 0.003 0.003 37.649 37.649 dbt_tas_dbm 807 14.1 0.006 0.006 29.890 29.890 dbm_multiply 807 16.1 28.515 28.674 28.515 28.674 dbt_copy 1107 10.7 0.069 0.069 24.993 25.073 compute_mat_P_omega_calc_M_occ 250 9.0 5.456 5.459 25.025 25.025 dbt_tas_mm_1N 524 15.1 0.003 0.003 19.407 19.628 dbt_reshape 594 11.8 6.539 6.570 16.571 16.703 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 16.119 16.119 compute_QP_energies 1 7.0 0.000 0.000 13.075 13.076 compute_self_energy_cubic_gw 1 8.0 0.125 0.127 13.075 13.075 dbt_tas_reserve_blocks_index 3266 14.3 0.669 0.678 11.464 11.516 dbm_reserve_blocks 3634 15.3 11.087 11.132 11.087 11.132 dbt_reserve_blocks_index 2347 13.0 0.329 0.334 9.858 9.906 dbt_reserve_blocks_index_array 2289 12.1 0.011 0.013 9.651 9.682 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 9.442 9.442 dbt_crop 1042 12.0 6.794 6.815 9.062 9.083 mp2_ri_gpw_compute_in 1 5.0 0.001 0.002 8.654 8.654 dbt_tas_mm_2 251 15.0 0.003 0.003 8.125 8.125 mp_waitall_2 2656 15.9 7.820 7.833 7.820 7.833 dbt_communicate_buffer 594 12.8 0.012 0.012 7.100 7.108 contract_cubic_gw 21 9.0 0.000 0.000 6.314 6.314 scf_env_do_scf 1 3.0 0.000 0.000 6.160 6.160 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.160 6.160 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.633 5.661 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.489 5.493 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.589 4.636 multiply_cannon 30 9.1 0.006 0.007 4.389 4.433 multiply_cannon_loop 30 10.1 0.005 0.005 4.328 4.374 dbt_tas_copy 511 11.5 2.477 2.519 4.231 4.263 get_2c_integrals 1 6.0 0.000 0.000 4.003 4.003 multiply_cannon_multrec 60 11.1 0.244 0.250 3.744 3.778 dbcsr_mm_accdrv_process 328 12.3 0.849 1.415 3.211 3.238 compute_2c_integrals 1 7.0 0.000 0.000 3.190 3.191 qs_scf_new_mos 17 5.0 0.000 0.000 3.097 3.131 jit_kernel_multiply 16 12.0 2.356 2.896 2.356 2.896 dbt_split_copyback 70 10.6 0.890 0.900 2.832 2.836 fill_fm_L_from_L_loc_non_block 1 8.0 0.000 0.000 2.506 2.616 fft_wrap_pw1pw2 301 10.2 0.006 0.006 2.582 2.590 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.542 2.543 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.226 0.226 2.404 2.525 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.510 2.511 fill_fm_L_from_L_loc_non_block 1 9.0 2.402 2.510 2.402 2.510 rebuild_ks_matrix 17 6.0 0.000 0.000 2.503 2.504 trace_sigma_gw 21 9.0 0.373 0.376 2.437 2.437 convert_to_new_pgrid 2421 14.1 0.036 0.037 2.418 2.430 mp_sync 8688 11.6 2.404 2.411 2.404 2.411 dbm_copy 1614 15.1 2.381 2.393 2.381 2.393 build_3c_integrals 5 6.0 1.560 1.626 2.238 2.358 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=109.126, yerr=0.0 Plot: name="GW_PBE_4benzene_timings_6cpu_1gpu", title="Timings of GW_PBE_4benzene with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="rest", label="rest", y=48.371, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=28.515, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=11.087, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=7.82, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.794, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=6.539, 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 0.024 0.024 203.062 203.062 qs_forces 1 2.0 0.000 0.000 202.522 202.522 rebuild_ks_matrix 7 6.6 0.000 0.000 198.472 198.472 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 198.471 198.472 hfx_ks_matrix 7 8.6 0.000 0.000 194.493 194.494 dbt_total 849 11.0 0.009 0.009 145.359 145.359 hfx_ri_update_ks 7 9.6 0.000 0.000 109.595 109.595 hfx_ri_update_ks_Pmat 7 10.6 22.375 22.381 109.590 109.590 qs_energies 1 3.0 0.000 0.000 104.546 104.546 scf_env_do_scf 1 4.0 0.000 0.000 102.592 102.592 qs_ks_update_qs_env 8 6.0 0.000 0.000 100.540 100.540 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 97.939 97.939 hfx_ri_update_forces 1 7.0 1.109 1.128 84.896 84.897 dbt_contract 207 12.4 0.050 0.050 83.269 83.269 dbt_tas_total 369 13.4 0.079 0.080 69.005 69.005 dbt_tas_multiply 216 13.5 0.001 0.001 66.090 66.090 dbt_copy 423 11.8 0.045 0.045 56.961 57.200 scf_env_do_scf_inner_loop 6 5.0 0.000 0.000 54.975 54.975 dbt_tas_dbm 216 15.5 0.002 0.002 52.052 52.052 hfx_ri_forces_Pmat_3c 1 8.0 3.262 3.282 49.334 49.340 dbm_multiply 216 17.5 49.083 49.199 49.083 49.199 init_scf_loop 2 5.0 0.000 0.000 47.615 47.615 dbt_reshape 175 13.2 19.577 19.718 43.825 43.923 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 31.112 31.112 precalc_derivatives 1 8.0 1.925 1.938 29.391 29.391 mp_waitall_2 1022 16.5 22.364 22.479 22.364 22.479 dbt_tas_mm_2 91 16.5 0.001 0.001 21.547 21.547 dbt_communicate_buffer 175 14.2 0.004 0.004 18.382 18.469 dbt_tas_reserve_blocks_index 1323 15.4 1.704 1.708 18.068 18.280 dbm_reserve_blocks 1491 16.3 17.002 17.197 17.002 17.197 dbt_crop 372 13.7 13.168 13.210 17.088 17.150 dbt_tas_mm_3T 77 17.1 0.001 0.001 16.816 17.050 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 16.816 16.816 build_3c_derivatives 3 9.0 2.671 2.775 15.895 15.897 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 15.533 15.533 dbt_reserve_blocks_index 889 14.5 0.639 0.644 14.982 15.064 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 14.961 14.961 dbt_reserve_blocks_index_array 859 13.5 0.007 0.008 14.689 14.762 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.301 11.469 dbt_tas_copy 248 12.5 4.161 4.284 7.642 8.064 mp_sync 2901 12.8 6.721 6.829 6.721 6.829 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.614 5.614 dbt_tas_replicate 168 15.1 2.380 2.394 5.189 5.214 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.834 4.835 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.734 1.747 4.572 4.585 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=203.062, 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=72.661, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=49.083, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=22.375, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=22.364, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=19.577, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=17.002, yerr=0.0 Running RI-MP2_ammonia.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-MP2_ammonia_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.013 107.074 107.074 qs_energies 1 2.0 0.000 0.000 106.862 106.862 mp2_main 1 3.0 0.000 0.000 99.690 99.690 mp2_gpw_main 1 4.0 0.001 0.001 99.287 99.287 mp2_ri_gpw_compute_in 1 5.0 0.576 0.577 53.252 53.280 mp2_ri_gpw_compute_en 1 5.0 0.111 0.115 45.970 45.998 mp2_ri_gpw_compute_in_loop 1 6.0 0.014 0.014 44.901 44.929 mp2_ri_gpw_compute_en_RI_loop 1 6.0 13.226 13.294 43.125 43.128 dbcsr_multiply_generic 2666 8.0 0.173 0.176 23.434 23.477 ao_to_mo_and_store_B_mult_1 1328 7.0 0.015 0.015 22.489 22.533 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.788 0.794 16.857 17.016 mp2_eri_3c_integrate_gpw 1328 7.0 0.019 0.019 16.279 16.389 local_gemm 1040 8.0 16.069 16.222 16.069 16.222 make_m2s 5332 9.0 0.060 0.062 13.320 13.353 make_images 5332 10.0 2.332 2.352 13.120 13.149 multiply_cannon 2666 9.0 0.440 0.441 9.402 9.414 hybrid_alltoall_any 6683 11.6 8.809 8.813 9.099 9.105 make_images_data 5332 11.0 0.076 0.076 9.008 9.010 multiply_cannon_loop 2666 10.0 0.211 0.214 8.161 8.163 fft_wrap_pw1pw2 26668 10.4 0.148 0.152 7.756 7.948 integrate_v_rspace 1338 8.0 1.073 1.087 7.792 7.834 get_2c_integrals 1 6.0 0.005 0.005 7.766 7.775 collocate_function 1328 8.0 5.231 5.273 7.353 7.501 compute_2c_integrals 1 7.0 0.006 0.007 7.165 7.165 compute_2c_integrals_loop_lm 1 8.0 0.014 0.023 6.906 6.986 mp2_eri_2c_integrate_gpw 1 9.0 2.183 2.221 6.892 6.964 mp2_ri_gpw_compute_en_comm 221 7.0 1.093 1.118 6.299 6.629 scf_env_do_scf 1 3.0 0.000 0.000 6.223 6.225 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.223 6.225 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.960 3.987 5.884 5.930 mp2_ri_gpw_compute_en_ener 1040 7.0 5.546 5.653 5.546 5.653 grid_integrate_task_list 1338 9.0 5.369 5.374 5.369 5.374 fft_wrap_pw1pw2_20 10647 11.4 0.024 0.024 4.512 4.711 qs_scf_new_mos 10 5.0 0.000 0.000 4.539 4.547 multiply_cannon_multrec 2676 11.0 1.979 2.275 4.146 4.438 mp_sendrecv_dm3 442 8.0 4.104 4.404 4.104 4.404 pw_gpu_r3dc1d_3d 13282 12.2 3.806 3.969 3.806 3.969 eigensolver 11 5.8 0.001 0.002 3.184 3.185 potential_pw2rs 2666 10.0 0.107 0.108 2.680 2.707 pw_gpu_c1dr3d_3d 13280 12.7 2.649 2.668 2.649 2.668 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.511 2.512 cp_fm_diag_elpa_base 11 7.8 2.425 2.443 2.510 2.510 replicate_iaK_2intgroup 1 6.0 2.253 2.263 2.398 2.409 copy_dbcsr_to_fm 1351 8.0 0.037 0.038 2.367 2.372 fill_local_i_aL 884 7.5 2.300 2.312 2.300 2.312 fft_wrap_pw1pw2_10 15957 11.5 0.021 0.022 2.269 2.285 collocate_single_gaussian 1328 10.0 0.100 0.103 2.256 2.274 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.124 2.182 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=107.074, 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=58.055, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=16.069, 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=13.226, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.809, 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=5.546, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.369, 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 0.081 0.081 209.908 209.908 qs_energies 1 2.0 0.000 0.000 208.737 208.738 scf_env_do_scf 1 3.0 0.000 0.000 194.884 194.884 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 194.884 194.884 qs_ks_update_qs_env 15 5.0 0.000 0.000 106.072 106.117 rebuild_ks_matrix 15 6.0 0.000 0.000 105.853 105.898 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 105.853 105.898 qs_vxc_create 15 8.0 0.041 0.082 62.787 62.801 qs_scf_new_mos 15 5.0 0.001 0.001 56.909 56.933 fft_wrap_pw1pw2 1086 10.0 0.028 0.029 54.700 54.804 calculate_dispersion_nonloc 15 9.0 11.405 11.408 53.900 53.930 eigensolver 15 6.0 0.002 0.003 46.198 46.301 sum_up_and_integrate 15 8.0 0.001 0.001 41.454 41.487 integrate_v_rspace 15 9.0 0.048 0.049 41.428 41.461 grid_integrate_task_list 15 10.0 34.004 34.049 34.004 34.049 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.276 29.278 calculate_rho_elec 16 6.0 0.190 0.190 29.276 29.278 pw_gpu_c1dr3d_3d_ps 585 12.1 5.727 5.735 28.566 28.684 fft_wrap_pw1pw2_150 765 11.0 0.005 0.005 28.481 28.503 cp_fm_diag_elpa 15 7.0 0.000 0.000 28.084 28.089 cp_fm_diag_elpa_base 15 8.0 26.181 26.811 28.078 28.078 pw_gpu_r3dc1d_3d_ps 501 11.9 5.074 5.339 26.099 26.115 grid_collocate_task_list 16 7.0 17.368 17.383 17.368 17.383 cp_fm_cholesky_restore 45 7.0 16.088 16.877 16.088 16.877 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 13.472 13.491 density_rs2pw 16 7.0 0.002 0.002 11.705 11.729 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.398 10.398 mp_alltoall_z22v 1086 14.0 9.767 9.934 9.767 9.934 vdW_energy 15 10.0 9.880 9.896 9.880 9.896 pw_gpu_ffc 585 13.1 9.296 9.410 9.296 9.410 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 9.022 9.038 xc_vxc_pw_create 15 9.0 0.191 0.192 8.846 8.849 pw_gpu_cff 501 12.9 8.728 8.771 8.728 8.771 potential_pw2rs 15 10.0 0.007 0.007 7.376 7.387 copy_dbcsr_to_fm 16 5.9 0.001 0.001 7.317 7.350 pw_gpu_sf 585 13.1 7.136 7.164 7.136 7.164 pw_gpu_fg 501 12.9 6.834 6.845 6.834 6.845 dbcsr_complete_redistribute 46 8.3 1.854 1.923 6.362 6.417 x_to_yz 585 13.1 1.103 1.105 6.372 6.403 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.734 5.738 yz_to_x 501 12.9 0.906 0.910 5.405 5.601 cp_fm_uplo_to_full 30 8.0 3.921 5.232 3.921 5.232 xc_rho_set_and_dset_create 15 10.0 0.134 0.139 5.168 5.183 build_core_ppnl 1 5.0 5.111 5.160 5.111 5.160 xc_pw_derive 90 11.0 0.001 0.001 5.152 5.155 gspace_mixing 14 5.0 0.140 0.141 4.296 4.296 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=209.908, 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=104.862, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.004, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=26.181, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.368, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=16.088, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=11.405, 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 2.235 2.277 171.109 171.109 qs_energies 1 2.0 0.000 0.000 168.746 168.746 ls_scf 1 3.0 0.000 0.000 160.687 160.690 ls_scf_main 1 4.0 0.001 0.001 148.513 148.514 density_matrix_trs4 5 5.0 0.004 0.004 118.931 118.955 dbcsr_multiply_generic 95 6.2 0.177 0.178 103.153 103.225 multiply_cannon 95 7.2 2.061 2.351 73.269 73.276 multiply_cannon_loop 95 8.2 0.181 0.181 61.427 61.461 multiply_cannon_multrec 190 9.2 47.011 47.145 52.670 52.757 ls_scf_dm_to_ks 5 5.0 0.000 0.000 27.645 27.671 make_m2s 190 7.2 0.015 0.016 25.043 25.063 make_images 190 8.2 5.604 5.888 24.467 24.490 matrix_ls_to_qs 5 6.0 0.000 0.000 18.283 18.501 dbcsr_complete_redistribute 11 7.5 11.066 11.284 15.647 15.887 matrix_decluster 5 7.0 0.000 0.000 14.281 14.520 arnoldi_extremal 6 6.2 0.000 0.000 11.980 11.980 arnoldi_normal_ev 6 7.2 0.005 0.005 11.980 11.980 build_subspace 12 8.2 0.033 0.034 11.743 11.743 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.420 11.611 rebuild_ks_matrix 6 7.2 0.000 0.000 10.865 10.867 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.865 10.867 dbcsr_matrix_vector_mult 310 9.0 0.078 0.078 10.633 10.666 build_dftb_coulomb 6 9.2 0.842 0.846 10.544 10.545 make_images_data 190 9.2 0.007 0.007 10.163 10.419 ls_scf_init_scf 1 4.0 0.000 0.000 10.416 10.419 dbcsr_matrix_vector_mult_local 310 10.0 10.121 10.154 10.125 10.158 hybrid_alltoall_any 201 10.0 6.722 6.921 9.758 9.994 tb_ewald_overlap 6 10.2 9.380 9.427 9.380 9.427 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.313 8.316 calculate_norms 380 9.2 8.078 8.092 8.078 8.092 dbcsr_finalize 277 7.6 0.092 0.093 7.911 8.063 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.997 7.999 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 7.544 7.545 dbcsr_merge_all 247 8.6 1.523 1.594 7.290 7.426 build_qs_neighbor_lists 1 4.0 0.000 0.000 7.084 7.420 build_neighbor_lists_sab_tbe 1 5.0 6.880 7.207 6.880 7.207 setup_rec_index_2d 190 8.2 5.281 5.290 5.281 5.290 dbcsr_copy 443 8.0 0.978 0.979 4.992 5.014 dbcsr_special_finalize 285 9.2 0.005 0.005 4.898 4.925 dbcsr_sort_indices 643 10.1 4.706 4.746 4.706 4.746 dbcsr_add_d 130 6.0 0.001 0.001 4.568 4.646 dbcsr_add_anytype 130 7.0 1.939 1.943 4.568 4.646 dbcsr_dot 66 6.3 4.025 4.061 4.496 4.605 dbcsr_mm_accdrv_process 8119 10.0 0.449 0.522 4.522 4.555 dbcsr_data_new 3509 9.3 4.309 4.514 4.309 4.514 dbcsr_mm_accdrv_process_sort 8119 11.0 4.018 4.033 4.018 4.033 dbcsr_copy_into_existing 5 8.0 4.001 4.022 4.001 4.022 mp_waitall_1 2666 10.6 3.479 3.971 3.479 3.971 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.439 3.721 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.439 3.720 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.407 3.688 dbcsr_mm_accdrv_init 95 11.2 0.329 0.398 3.407 3.688 tree_to_linear_d 11 10.5 3.684 3.685 3.684 3.685 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=171.109, 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=85.453, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=47.011, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=11.066, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=10.121, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.38, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=8.078, yerr=0.0 Running dbcsr.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/dbcsr_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.004 0.005 50.600 50.600 lib_test 1 2.0 0.000 0.000 50.584 50.592 dbcsr_run_tests 3 3.0 0.000 0.001 50.583 50.592 test_multiplies_multiproc 3 4.0 0.001 0.001 39.146 39.270 dbcsr_multiply_generic 9 5.0 0.002 0.002 30.094 30.096 multiply_cannon 9 6.0 0.192 0.360 19.711 20.282 multiply_cannon_loop 9 7.0 0.003 0.003 18.268 18.716 multiply_cannon_multrec 18 8.0 9.846 10.196 17.041 17.480 dbcsr_make_random_matrix 9 4.0 7.891 7.975 11.288 11.423 dbcsr_finalize 27 5.7 0.001 0.001 7.690 7.750 dbcsr_merge_all 18 6.5 3.804 3.816 7.570 7.633 dbcsr_mm_accdrv_process 8199 9.0 1.216 1.450 6.967 7.058 dbcsr_redistribute 9 5.0 3.709 3.745 6.242 6.261 make_m2s 18 6.0 0.001 0.001 5.243 5.250 make_images 18 7.0 0.380 0.381 5.207 5.213 dbcsr_mm_accdrv_process_sort 8199 10.0 4.815 4.823 4.815 4.823 make_images_data 18 8.0 0.001 0.001 3.064 3.068 hybrid_alltoall_any 18 9.0 2.530 2.530 3.017 3.022 mp_alltoall_d11v 27 6.0 2.227 2.249 2.227 2.249 tree_to_linear_d 9 7.0 1.952 1.991 1.952 1.991 dbcsr_data_copy_aa2 18 7.5 1.674 1.687 1.674 1.687 dbcsr_data_release 507 7.7 1.534 1.542 1.534 1.542 jit_kernel_multiply 6 10.0 0.936 1.252 0.936 1.252 mp_sum_l 61 4.9 0.600 1.185 0.600 1.185 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.599 1.184 dbcsr_data_new 354 7.4 0.997 1.124 0.997 1.124 dbcsr_checksum 6 5.0 1.077 1.092 1.093 1.093 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=50.6, 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=20.535, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.846, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.891, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.815, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.804, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.709, 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 0.052 0.052 212.638 212.638 qs_mol_dyn_low 1 2.0 0.004 0.005 210.901 210.935 qs_forces 6 3.8 0.001 0.001 132.253 132.253 qs_energies 6 4.8 0.001 0.001 124.807 124.807 scf_env_do_scf 6 5.8 0.000 0.000 117.938 117.938 scf_env_do_scf_inner_loop 113 6.2 0.006 0.008 110.635 110.635 velocity_verlet 5 3.0 0.003 0.003 100.960 101.014 rebuild_ks_matrix 119 8.1 0.001 0.001 91.451 91.452 qs_ks_build_kohn_sham_matrix 119 9.1 0.022 0.022 91.451 91.452 qs_ks_update_qs_env 119 7.3 0.001 0.001 86.319 86.321 fft_wrap_pw1pw2 2059 12.4 0.044 0.046 71.968 71.997 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 69.035 69.093 qs_vxc_create 119 10.1 0.002 0.002 57.900 57.901 xc_vxc_pw_create 119 11.1 1.594 1.619 57.898 57.899 qmmm_el_coupling 6 3.8 0.000 0.000 40.981 40.983 qmmm_elec_with_gaussian 6 4.8 0.023 0.023 40.975 40.976 xc_pw_derive 714 13.1 0.010 0.010 40.421 40.524 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 39.248 39.536 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.870 10.888 38.670 38.734 qmmm_forces 6 3.8 0.002 0.002 34.728 34.728 qmmm_elec_gaussian_low_G 6 6.8 34.029 34.282 34.029 34.282 qmmm_forces_with_gaussian 6 4.8 0.023 0.023 34.012 34.079 pw_gpu_r3dc1d_3d_ps 964 14.0 9.772 9.807 33.241 33.332 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 32.649 32.711 xc_rho_set_and_dset_create 119 12.1 2.522 2.554 28.862 28.932 qmmm_forces_gaussian_low_G 6 6.8 27.141 27.222 27.141 27.222 xc_pw_divergence 119 12.1 0.006 0.006 27.018 27.075 qs_rho_update_rho_low 119 7.3 0.001 0.001 24.019 24.248 calculate_rho_elec 119 8.3 1.149 1.158 24.018 24.247 mp_alltoall_z22v 2059 16.4 18.370 18.467 18.370 18.467 density_rs2pw 119 9.3 0.008 0.008 17.710 17.961 sum_up_and_integrate 119 10.1 0.005 0.005 16.580 16.607 integrate_v_rspace 119 11.1 0.023 0.023 16.388 16.416 x_to_yz 1095 15.8 2.427 2.437 12.397 12.442 dbcsr_multiply_generic 2598 12.3 0.104 0.104 11.384 11.528 potential_pw2rs 119 12.1 0.035 0.036 10.710 10.712 yz_to_x 964 15.0 1.862 1.868 10.263 10.300 multiply_cannon 2598 13.3 0.232 0.234 9.683 9.940 qs_ks_ddapc 119 10.1 0.003 0.003 9.530 9.549 multiply_cannon_loop 2598 14.3 0.266 0.272 9.170 9.424 pw_gpu_sf 1095 15.8 8.690 8.720 8.690 8.720 pw_gpu_fg 964 15.0 8.123 8.210 8.123 8.210 init_scf_loop 6 6.8 0.000 0.000 7.300 7.300 qs_scf_new_mos 113 7.2 0.001 0.001 7.122 7.124 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.121 7.123 multiply_cannon_multrec 5196 15.3 3.211 3.280 6.779 6.834 ot_scf_mini 113 9.2 0.002 0.002 6.829 6.830 pw_gpu_ffc 1095 15.8 6.695 6.755 6.695 6.755 grid_integrate_task_list 119 12.1 5.655 5.685 5.655 5.685 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.508 5.527 qmmm_forces_with_gaussian_LG 6 7.8 5.508 5.527 5.508 5.527 xc_functional_eval 238 13.1 0.003 0.003 5.454 5.486 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 5.220 5.254 qmmm_elec_with_gaussian_LG 6 7.8 5.220 5.254 5.220 5.254 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.165 5.165 grid_collocate_task_list 119 9.3 5.126 5.144 5.126 5.144 pw_gpu_cff 964 15.0 5.015 5.017 5.015 5.017 pw_poisson_solve 125 9.9 0.003 0.003 4.950 4.952 ot_mini 113 10.2 0.001 0.001 4.759 4.761 init_scf_run 6 5.8 0.000 0.000 4.654 4.654 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.654 4.654 pw_derive 1089 13.4 4.246 4.264 4.246 4.264 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=212.638, 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=112.456, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=34.029, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=27.141, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.37, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.87, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.772, yerr=0.0 Summary: Performance test took 43 minutes. Status: OK ---> Removed intermediate container e2ca6a4376f7 ---> 988073f3bb4a Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in e6eceb7c5e57 ---> Removed intermediate container e6eceb7c5e57 ---> a401965c5ad5 Step 47/47 : ENTRYPOINT [] ---> Running in 3bd9fed078d3 ---> Removed intermediate container 3bd9fed078d3 ---> 999c55a12283 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 999c55a12283 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: 2026-08-16 07:12:10+00:00