StartDate: 2026-09-07 07:13:13+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: fc9bb57fc24f1811568eb2fb725efd14650dd0ce CommitTime: 2026-09-07 09:24:08 +0800 CommitAuthor: Dynamics of Condensed Matter CommitSubject: Regtesting: Register the cell types unit test (#5979) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=fc9bb57fc24f1811568eb2fb725efd14650dd0ce SPACK_CACHE=gs://cp2k-spack-cache Build-Cache: Yes Populating docker build cache... done. DEPRECATED: The legacy builder is deprecated and will be removed in a future release. BuildKit is currently disabled; enable it by removing the DOCKER_BUILDKIT=0 environment-variable. Sending build context to Docker daemon 427.7MB Step 1/47 : FROM nvidia/cuda:12.9.1-devel-ubuntu24.04 12.9.1-devel-ubuntu24.04: Pulling from nvidia/cuda 32f112e3802c: Pulling fs layer 644e9b203583: Pulling fs layer 02559cd4bc8d: Pulling fs layer 2cd52cbb1ebe: Pulling fs layer 6e8af4fd0a07: Pulling fs layer 15a17189b2df: Pulling fs layer 02cb0e091e33: Pulling fs layer 9c3d619183d2: Pulling fs layer 7f7602a82106: Pulling fs layer 5a2aba542b08: Pulling fs layer 6cb9b761b877: Pulling fs layer 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 2cd52cbb1ebe: Waiting 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 644e9b203583: Verifying Checksum 644e9b203583: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 02cb0e091e33: Download complete 9c3d619183d2: Verifying Checksum 9c3d619183d2: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 7f7602a82106: Verifying Checksum 7f7602a82106: Download complete 6cb9b761b877: Verifying Checksum 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: Verifying Checksum 15a17189b2df: Download complete 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/47 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/47 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/47 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/47 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/47 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/47 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> ae920e0abda3 Step 8/47 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 94839a704e2d Step 9/47 : RUN mkdir scripts ---> Using cache ---> 433a8b0a0499 Step 10/47 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./scripts/ ---> Using cache ---> da60dbc45fc4 Step 11/47 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 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 ---> cd57bb4e9916 Step 35/47 : COPY ./data ./data ---> a07da36a8b96 Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> b745d5952e3f Step 37/47 : COPY ./cmake ./cmake ---> 8b7966766559 Step 38/47 : COPY ./CMakeLists.txt . ---> b29e500da989 Step 39/47 : COPY ./CMakePresets.json . ---> 6f28530a2080 Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> db8151a6a426 Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 6acf7673c86c ==================== Building CP2K ==================== -- The Fortran compiler identification is GNU 13.3.0 -- The C compiler identification is GNU 13.3.0 -- The CXX compiler identification is GNU 13.3.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/bin/gfortran - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/gcc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/g++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found PkgConfig: /usr/bin/pkg-config (found version "1.8.1") -- Found Python: /usr/bin/python3.12 (found version "3.12.3") found components: Interpreter -- Found MPI_C: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so (found version "5.0") -- Found MPI_CXX: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so (found version "5.0") -- Found MPI_Fortran: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpifort.so (found version "5.0") -- Found MPI: TRUE (found version "5.0") found components: C CXX Fortran -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS _mkl_interface_library _mkl_thread_library _mkl_core_library _mkl_scalapack_library _mkl_blacs_library) -- Checking for module 'openblas' -- Found openblas, version 0.3.34 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Checking for module 'scalapack' -- Package 'mpi', required by 'scalapack', not found Package 'lapack', required by 'scalapack', not found Package 'blas', required by 'scalapack', not found -- Found SCALAPACK: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a -- Found Threads: TRUE -- Using LIBXS + LIBXSMM for Small Matrix Multiplication -- CP2K_WITH_GPU is deprecated in favor of CMAKE_HIP_ARCHITECTURES or CMAKE_CUDA_ARCHITECTURES ------------------------------------------------------------ - DBCSR - ------------------------------------------------------------ -- Found MPI: TRUE (found version "5.0") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- The CUDA compiler identification is NVIDIA 12.9.86 with host compiler GNU 13.3.0 -- Detecting CUDA compiler ABI info -- Detecting CUDA compiler ABI info - done -- Check for working CUDA compiler: /usr/local/cuda/bin/nvcc - skipped -- Detecting CUDA compile features -- Detecting CUDA compile features - done -- Found CUDAToolkit: /usr/local/cuda/targets/x86_64-linux/include (found version "12.9.86") ----------------------------------------------------------- - CUDA - ----------------------------------------------------------- -- GPU architecture number: 70 -- GPU profiling enabled: OFF -- CUDA compiler and libraries found ------------------------------------------------------------ - OPENMP - ------------------------------------------------------------ -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Checking for one of the modules 'elpa_openmp' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "2.2.0") found components: C Fortran -- Found MPI: TRUE (found version "5.0") found components: CXX -- Found OPENBLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Checking for one of the modules 'fftw3' -- Checking for one of the modules 'fftw3f' -- Checking for one of the modules 'fftw3l' -- Checking for one of the modules 'fftw3q' -- Found Fftw: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Boost detected. satisfied by headers bundled with Libint2 distribution -- Found LibGint: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a -- Component omp of Spglib: NOT FOUND -- Component fortran of Spglib: FOUND (LIB_TYPE: static) -- Found package: Spglib -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- multicharge: Find installed package -- toml-f: Find installed package -- s-dftd3: Find installed package -- Found GSL: /opt/cp2k-toolchain/install/gsl-2.8/include (found version "2.8") -- Checking for one of the modules 'libxc>=3.0.0' -- Found LibXC: /opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxc.a (Required is at least version "3.0.0") -- Found LibSPG: /opt/cp2k-toolchain/install/spglib-2.7.0/lib/libsymspg.a -- Found HDF5: hdf5-shared (found version "2.2.0") found components: C -- Found FFTW: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Looking for Fortran sgemm -- Looking for Fortran sgemm - not found -- Found BLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_CUDA: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Checking for one of the modules 's-dftd3' -- Checking for one of the modules 'mctc-lib' -- Found DFTD3: /opt/cp2k-toolchain/install/tblite-0.7.0/lib/libs-dftd3.a -- Checking for one of the modules 'dftd4' -- Checking for one of the modules 'multicharge' -- Found DFTD4: /opt/cp2k-toolchain/install/tblite-0.7.0/lib/libdftd4.a -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so;-lm;-ldl -- Checking for one of the modules 'scalapack' -- Checking for one of the modules 'elpa;elpa_openmp;elpa-openmp-2019.05.001;elpa_openmp-2019.11.001;elpa_openmp-2020.05.001;elpa-2019.05.001;elpa-2019.11.001;elpa-2020.05.001' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so -- Checking for module 'libvdwxc>=0.5.0' -- Found libvdwxc, version 0.5.0 -- Checking for module 'fftw3' -- Found fftw3, version 3.3.11 -- Found LibVDWXC: vdwxc;fftw3 (Required is at least version "0.5.0") -- Setting build type to 'Release' as none was specified. -- Performing Test f2008-norm2 -- Performing Test f2008-norm2 - Success -- Performing Test f2008-block_construct -- Performing Test f2008-block_construct - Success -- Performing Test f2008-contiguous -- Performing Test f2008-contiguous - Success -- Performing Test f95-reshape-order-allocatable -- Performing Test f95-reshape-order-allocatable - Success -- FYPP preprocessor found. -- Adding libxs_jit.F from dependency libxs for compilation -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - Vendor: OpenBLAS - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.34/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so - LAPACK - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.34/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so - MPI - Include directories: /opt/cp2k-toolchain/install/mpich-5.0.1/include - Libraries: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so;/opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so - MPI_F08: Enabled - ScaLAPACK - Vendor: auto - Include directories: - Libraries: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a - Hardware acceleration - Backend: CUDA - GPU architectures: 70 - GPU profiling enabled: OFF - GPU-accelerated modules - ELPA: ON - GRID: ON - DBM: ON - PW: ON - LibXC - Include directories: /opt/cp2k-toolchain/install/libxc-7.1.2/include/ - Libraries: /opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxc.a - Spglib - Include directories: /opt/cp2k-toolchain/install/spglib-2.7.0/include;$ - HDF5 - Include directories: /opt/cp2k-toolchain/install/hdf5-2.2.0/include - Libraries: hdf5-shared - FFTW3 - Include directories: /opt/cp2k-toolchain/install/fftw-3.3.11/include - Libraries: /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a - LIBXS - Include directories: - Libraries: - SpLA - Include directories: /opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include;/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla - Libraries: $;$;$;$;MPI::MPI_CXX;MPI::MPI_C;MPI::MPI_Fortran - SpLA GEMM offloading - DFTD4 - Enabled via TBLITE - Include directories: /opt/cp2k-toolchain/install/tblite-0.7.0/include;/opt/cp2k-toolchain/install/tblite-0.7.0/include/dftd4/GNU-13.3.0 - Libraries: - TBLITE - Include directories: - Libraries: - SIRIUS - Include directories: - Libraries: - COSMA - Include directories: /opt/cp2k-toolchain/install/COSMA-2.8.4-cuda/include - Libraries: MPI::MPI_CXX;costa::costa;$;$;$<$:cosma::BLAS::blas>;$;$<$:Tiled-MM::Tiled-MM>;$<$:Tiled-MM::Tiled-MM>;$<$:semiprof::semiprof>;$<$:cosma::scalapack::scalapack> - Libint2 - Include directories: - Libraries: - LibGint - include directories: /opt/cp2k-toolchain/install/libGint-v1/include - libraries: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a - ELPA - Include directories: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/include/elpa_openmp-2026.02.002 - Libraries: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -------------------------------------------------------------------- - - - Dependencies not included in this build - - - -------------------------------------------------------------------- - DeePMD - PEXSI - ACE (libpace) - LibSMEAGOL - MiMiC - DLA-Future - PLUMED - LibFCI - GauXC - Libvori - LibTorch - TREXIO - OpenPMD - GreenX After building and installing CP2K, run the regtests with: /opt/cp2k/tests/do_regtest.py /opt/cp2k/bin psmp -- Configuring done (14.0s) -- Generating done (0.7s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 6acf7673c86c ---> 8f44b03ffa05 Step 42/47 : COPY ./benchmarks ./benchmarks ---> abeed4463c1f Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> 76143024a73e Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 9f54b511cc81 Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 9450b5b185ed ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 cosma libxs libxsmm dbcsr_acc spglib openblas libdftd4 s_dftd3 mctc-lib tblite sirius offload_cuda spla_gemm_offloading libvdwxc hdf5 libGint ========== Checking Benchmark Inputs ========= Found 85 input files and 0 errors. ========== Running Performance Test ========== Plot: name="total_timings_6cpu_1gpu", title="Total Timings with 6 CPU Cores and 1 GPU", ylabel="time [s]" Running H2O-64.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.031 0.032 105.266 105.266 qs_mol_dyn_low 1 2.0 0.005 0.005 104.811 104.814 qs_forces 11 3.9 0.002 0.002 104.758 104.758 qs_energies 11 4.9 0.001 0.002 92.747 92.748 scf_env_do_scf 11 5.9 0.001 0.001 76.503 76.503 velocity_verlet 10 3.0 0.002 0.002 65.207 65.226 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 65.220 65.220 rebuild_ks_matrix 119 8.3 0.001 0.001 27.953 27.960 qs_ks_build_kohn_sham_matrix 119 9.3 0.023 0.023 27.953 27.959 dbcsr_multiply_generic 2286 12.5 0.163 0.165 26.730 26.806 qs_ks_update_qs_env 119 7.6 0.001 0.001 25.899 25.906 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.475 22.497 calculate_rho_elec 119 8.7 0.926 0.933 22.474 22.496 qs_scf_new_mos 108 7.5 0.001 0.001 21.998 22.002 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.997 22.001 ot_scf_mini 108 9.5 0.003 0.003 19.982 19.986 fft_wrap_pw1pw2 1201 11.6 0.023 0.023 17.091 17.119 sum_up_and_integrate 119 10.3 0.005 0.005 14.697 14.792 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.682 14.721 integrate_v_rspace 119 11.3 0.369 0.372 14.591 14.686 multiply_cannon 2286 13.5 0.360 0.363 13.360 13.407 multiply_cannon_loop 2286 14.5 0.284 0.285 12.168 12.205 make_m2s 4572 13.5 0.049 0.049 11.602 11.622 ot_mini 108 10.5 0.001 0.001 11.476 11.481 make_images 4572 14.5 1.243 1.266 11.411 11.432 density_rs2pw 119 9.7 0.009 0.009 11.174 11.295 init_scf_loop 11 6.9 0.001 0.001 11.194 11.195 grid_collocate_task_list 119 9.7 10.340 10.431 10.340 10.431 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.692 8.805 pw_gpu_r3dc1d_3d_ps 606 13.1 2.399 2.408 8.776 8.783 pw_gpu_c1dr3d_3d_ps 595 14.2 2.268 2.293 8.285 8.307 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.302 8.302 prepare_preconditioner 11 7.9 0.000 0.000 7.744 7.746 make_preconditioner 11 8.9 0.000 0.000 7.744 7.746 grid_integrate_task_list 119 12.3 7.599 7.697 7.599 7.697 init_scf_run 11 5.9 0.000 0.000 7.252 7.253 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.252 7.252 qs_ot_get_derivative 108 11.5 0.002 0.002 7.005 7.012 hybrid_alltoall_any 4725 16.4 4.976 5.024 6.899 6.905 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.614 6.871 make_images_data 4572 15.5 0.061 0.061 6.767 6.788 multiply_cannon_multrec 4572 15.5 2.068 2.083 6.582 6.635 potential_pw2rs 119 12.3 0.038 0.038 6.623 6.623 build_core_ppl_forces 11 5.9 4.421 4.510 4.421 4.510 mp_alltoall_z22v 1201 15.6 4.416 4.464 4.416 4.464 ot_diis_step 108 11.5 0.006 0.006 4.447 4.447 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.284 4.329 dbcsr_mm_accdrv_process 9594 16.2 0.813 0.980 4.117 4.174 wfi_extrapolate 11 7.9 0.002 0.002 4.171 4.171 mp_waitall_1 64495 16.9 3.920 3.946 3.920 3.946 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.848 3.851 apply_single 119 13.6 0.001 0.001 3.848 3.851 qs_ot_get_p 119 10.4 0.002 0.002 3.686 3.695 dbcsr_complete_redistribute 329 12.2 1.265 1.314 3.426 3.678 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.627 3.649 calculate_dm_sparse 119 9.5 0.001 0.001 3.547 3.555 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.196 3.197 multiply_cannon_sync_h2d 4572 15.5 3.056 3.080 3.056 3.080 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.920 2.920 transfer_rs2pw 487 10.6 0.009 0.009 2.744 2.901 jit_kernel_multiply 12 15.7 2.664 2.886 2.664 2.886 qs_create_task_list 11 7.9 0.000 0.000 2.731 2.794 generate_qs_task_list 11 8.9 1.248 1.262 2.730 2.794 pw_poisson_solve 119 10.3 0.003 0.003 2.747 2.750 yz_to_x 606 14.1 0.475 0.477 2.723 2.744 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.733 2.733 x_to_yz 595 15.2 0.503 0.504 2.672 2.696 calculate_first_density_matrix 1 7.0 0.000 0.000 2.584 2.585 cp_fm_cholesky_invert 11 10.9 2.492 2.492 2.492 2.492 transfer_rs2pw_140 130 11.5 1.608 1.626 2.291 2.455 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.447 2.449 qs_ot_p2m_diag 50 11.0 0.091 0.093 2.384 2.386 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.368 2.369 pw_gpu_fg 606 14.1 2.222 2.230 2.222 2.230 build_core_ppl 11 7.9 2.180 2.228 2.180 2.228 dbcsr_special_finalize 6858 15.5 0.043 0.043 2.140 2.148 build_overlap_matrix_low 22 6.9 2.021 2.027 2.120 2.126 transfer_dbcsr_to_fm 11 10.9 0.001 0.002 2.117 2.118 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=105.266, 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=73.51400000000001, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.34, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.599, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.976, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.421, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.416, 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 97.612 97.613 qs_mol_dyn_low 1 2.0 0.005 0.005 97.125 97.129 qs_forces 11 3.9 0.002 0.002 97.070 97.070 qs_energies 11 4.9 0.001 0.001 85.056 85.056 scf_env_do_scf 11 5.9 0.001 0.001 67.926 67.926 velocity_verlet 10 3.0 0.002 0.002 61.610 61.630 scf_env_do_scf_inner_loop 96 6.5 0.006 0.008 56.296 56.296 rebuild_ks_matrix 107 8.3 0.001 0.001 25.680 25.680 qs_ks_build_kohn_sham_matrix 107 9.3 0.021 0.021 25.679 25.679 dbcsr_multiply_generic 1966 12.4 0.146 0.147 24.286 24.302 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.547 23.548 qs_scf_new_mos 96 7.5 0.001 0.001 19.619 19.620 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.618 19.619 qs_rho_update_rho_low 107 7.7 0.001 0.001 18.075 18.091 calculate_rho_elec 107 8.7 0.839 0.844 18.074 18.091 ot_scf_mini 96 9.5 0.003 0.003 17.791 17.793 fft_wrap_pw1pw2 1081 11.6 0.022 0.022 15.617 15.631 sum_up_and_integrate 107 10.3 0.005 0.005 13.673 13.690 integrate_v_rspace 107 11.3 0.334 0.335 13.576 13.593 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.396 13.409 multiply_cannon 1966 13.4 0.323 0.325 12.278 12.280 init_scf_loop 11 6.9 0.001 0.001 11.542 11.543 multiply_cannon_loop 1966 14.4 0.254 0.256 11.265 11.278 make_m2s 3932 13.4 0.044 0.045 10.417 10.423 density_rs2pw 107 9.7 0.008 0.009 10.236 10.349 ot_mini 96 10.5 0.001 0.001 10.298 10.298 make_images 3932 14.4 1.085 1.097 10.245 10.252 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 9.364 9.364 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.677 8.806 prepare_preconditioner 11 7.9 0.000 0.000 8.116 8.121 make_preconditioner 11 8.9 0.000 0.000 8.116 8.121 pw_gpu_r3dc1d_3d_ps 546 13.1 2.187 2.205 8.027 8.039 pw_gpu_c1dr3d_3d_ps 535 14.2 2.061 2.078 7.562 7.589 grid_integrate_task_list 107 12.3 7.210 7.227 7.210 7.227 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.893 7.166 init_scf_run 11 5.9 0.000 0.000 7.070 7.070 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.069 7.070 grid_collocate_task_list 107 9.7 6.969 7.061 6.969 7.061 qs_ot_get_derivative 96 11.5 0.002 0.002 6.362 6.363 multiply_cannon_multrec 3932 15.4 1.794 1.803 6.268 6.293 hybrid_alltoall_any 4079 16.3 4.506 4.509 6.176 6.194 make_images_data 3932 15.4 0.055 0.055 6.061 6.072 potential_pw2rs 107 12.3 0.034 0.035 6.031 6.032 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.600 4.726 build_core_ppl_forces 11 5.9 4.391 4.490 4.391 4.490 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.298 4.339 dbcsr_mm_accdrv_process 8450 16.1 0.638 0.964 4.115 4.151 mp_alltoall_z22v 1081 15.6 4.088 4.101 4.088 4.101 wfi_extrapolate 11 7.9 0.001 0.001 3.951 3.951 dbcsr_complete_redistribute 317 12.2 1.343 1.343 3.660 3.943 ot_diis_step 96 11.5 0.006 0.006 3.914 3.914 qs_create_task_list 11 7.9 0.000 0.000 3.702 3.786 generate_qs_task_list 11 8.9 1.577 1.589 3.702 3.786 mp_waitall_1 55487 16.8 3.468 3.509 3.468 3.509 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.442 3.442 apply_single 107 13.6 0.001 0.001 3.442 3.442 calculate_dm_sparse 107 9.5 0.001 0.001 3.386 3.387 qs_ot_get_p 107 10.4 0.002 0.002 3.287 3.288 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.197 3.197 jit_kernel_multiply 13 15.8 2.888 3.176 2.888 3.176 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.921 2.922 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.867 2.890 multiply_cannon_sync_h2d 3932 15.4 2.717 2.753 2.717 2.753 transfer_rs2pw 439 10.6 0.008 0.009 2.552 2.701 calculate_first_density_matrix 1 7.0 0.000 0.000 2.642 2.643 cp_fm_cholesky_invert 11 10.9 2.560 2.561 2.560 2.561 yz_to_x 546 14.1 0.432 0.434 2.522 2.528 pw_poisson_solve 107 10.3 0.003 0.003 2.495 2.498 x_to_yz 535 15.2 0.460 0.461 2.458 2.463 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.367 2.370 transfer_rs2pw_140 118 11.5 1.493 1.502 2.128 2.282 transfer_dbcsr_to_fm 11 10.9 0.001 0.002 2.252 2.274 build_core_ppl 11 7.9 2.180 2.225 2.180 2.225 build_overlap_matrix_low 22 6.9 2.056 2.056 2.157 2.157 qs_ot_p2m_diag 44 11.0 0.081 0.082 2.149 2.151 qs_ot_get_derivative_taylor 53 13.0 0.002 0.003 2.143 2.143 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.818 2.092 build_kinetic_matrix_low 22 6.9 1.963 1.965 2.068 2.071 pw_gpu_fg 546 14.1 2.006 2.032 2.006 2.032 dbcsr_special_finalize 5898 15.4 0.039 0.039 1.966 1.969 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=97.612, 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=70.448, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.21, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.969, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.506, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.391, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.088, 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 0.045 0.046 249.244 249.244 qs_mol_dyn_low 1 2.0 0.005 0.005 248.489 248.492 qs_forces 11 3.9 0.002 0.002 248.437 248.437 qs_energies 11 4.9 0.001 0.001 214.951 214.953 velocity_verlet 10 3.0 0.002 0.002 195.946 195.965 scf_env_do_scf 11 5.9 0.001 0.002 193.159 193.160 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 168.294 168.294 rebuild_ks_matrix 117 8.5 0.001 0.001 127.448 127.457 qs_ks_build_kohn_sham_matrix 117 9.5 0.024 0.024 127.448 127.456 qs_ks_update_qs_env 120 7.8 0.001 0.002 113.425 113.434 fft_wrap_pw1pw2 2000 12.9 0.048 0.048 70.683 70.776 qs_vxc_create 117 10.5 0.003 0.003 68.021 68.051 xc_vxc_pw_create 117 11.5 1.556 1.563 68.019 68.048 fft_wrap_pw1pw2_200 1298 14.3 0.009 0.009 66.976 67.077 qs_rho_update_rho_low 117 7.9 0.001 0.001 62.041 62.048 calculate_rho_elec 117 8.9 1.311 1.312 62.040 62.047 sum_up_and_integrate 117 10.5 0.006 0.006 44.889 44.944 integrate_v_rspace 117 11.5 0.225 0.227 44.687 44.743 grid_collocate_task_list 117 9.9 41.940 42.085 41.940 42.085 xc_rho_set_and_dset_create 117 12.5 0.952 0.956 39.952 39.991 xc_pw_derive 702 13.5 0.010 0.011 39.282 39.419 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.669 10.713 37.847 37.859 grid_integrate_task_list 117 12.5 33.271 33.327 33.271 33.327 pw_gpu_r3dc1d_3d_ps 947 14.5 9.621 9.623 32.776 32.880 xc_pw_divergence 117 12.5 0.006 0.006 26.121 26.205 init_scf_loop 14 6.8 0.001 0.001 24.798 24.798 mp_alltoall_z22v 2000 16.9 19.297 19.317 19.297 19.317 density_rs2pw 117 9.9 0.010 0.010 18.767 18.919 dbcsr_multiply_generic 2035 12.5 0.155 0.157 18.734 18.788 xc_functional_eval 117 13.5 0.002 0.002 18.575 18.641 pbe_lda_eval 117 14.5 18.573 18.640 18.573 18.640 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 18.383 18.639 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.837 14.837 qs_scf_new_mos 106 7.8 0.001 0.001 13.983 13.993 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.982 13.992 x_to_yz 1053 16.2 2.511 2.516 12.742 12.789 ot_scf_mini 106 9.8 0.003 0.003 12.530 12.539 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 12.182 12.182 potential_pw2rs 117 12.5 0.060 0.060 11.191 11.192 yz_to_x 947 15.5 1.812 1.812 10.878 10.940 build_core_ppl_forces 11 5.9 9.293 9.517 9.293 9.517 multiply_cannon 2035 13.5 0.332 0.332 9.342 9.352 init_scf_run 11 5.9 0.000 0.000 9.097 9.097 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.096 9.097 prepare_preconditioner 14 7.8 0.000 0.000 9.022 9.026 make_preconditioner 14 8.8 0.000 0.000 9.022 9.026 pw_gpu_sf 1053 16.2 8.442 8.449 8.442 8.449 multiply_cannon_loop 2035 14.5 0.254 0.260 8.256 8.275 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.890 7.944 make_m2s 4070 13.5 0.047 0.048 7.817 7.823 make_images 4070 14.5 1.065 1.072 7.626 7.634 pw_gpu_fg 947 15.5 7.554 7.581 7.554 7.581 ot_mini 106 10.8 0.001 0.001 7.564 7.571 wfi_extrapolate 11 7.9 0.002 0.002 7.085 7.085 pw_gpu_ffc 1053 16.2 5.974 5.989 5.974 5.989 build_overlap_matrix_low 22 6.9 5.858 5.884 5.943 5.969 build_kinetic_matrix_low 22 6.9 5.652 5.658 5.745 5.750 pw_poisson_solve 117 10.5 0.003 0.003 4.754 4.756 qs_ot_get_derivative 106 11.8 0.002 0.002 4.706 4.714 transfer_rs2pw 479 10.8 0.010 0.010 4.472 4.681 pw_gpu_cff 947 15.5 4.658 4.672 4.658 4.672 make_full_single_inverse 14 9.8 0.002 0.002 4.517 4.517 multiply_cannon_multrec 4070 15.5 1.772 1.787 4.387 4.388 make_images_data 4070 15.5 0.057 0.058 4.072 4.081 pw_derive 1053 13.8 4.070 4.073 4.070 4.073 hybrid_alltoall_any 4213 16.4 2.824 2.836 4.053 4.058 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.916 3.948 transfer_rs2pw_200 128 11.7 2.660 2.692 3.729 3.941 make_full_inverse_cholesky 14 9.8 0.000 0.001 3.729 3.886 build_core_ppl 11 7.9 3.535 3.586 3.535 3.586 mp_waitall_1 57459 16.9 3.518 3.531 3.518 3.531 transfer_pw2rs 479 13.4 0.007 0.007 3.186 3.187 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.842 2.843 ot_diis_step 106 11.8 0.006 0.006 2.836 2.836 dbcsr_sym_matrix_vector_mult 1269 12.5 0.040 0.040 2.794 2.795 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.694 2.706 pw_copy 1755 13.0 2.680 2.686 2.680 2.686 gev_build_subspace 23 11.5 0.012 0.012 2.620 2.620 qs_create_task_list 11 7.9 0.000 0.000 2.580 2.605 generate_qs_task_list 11 8.9 1.455 1.463 2.579 2.605 transfer_pw2rs_200 128 14.1 1.628 1.631 2.550 2.551 dbcsr_complete_redistribute 323 11.8 0.962 1.006 2.286 2.481 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.423 2.432 apply_single 120 13.8 0.001 0.001 2.423 2.431 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.407 2.418 2.413 2.425 dbcsr_mm_accdrv_process 9388 16.2 0.644 0.645 2.342 2.347 calculate_dm_sparse 117 9.7 0.001 0.001 2.171 2.172 pw_poisson_set 118 11.5 0.005 0.005 2.110 2.112 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.087 2.094 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 2.005 2.007 pw_integral_ab_c1d_c1d_gs 117 11.5 1.883 1.885 1.901 1.901 qs_ot_get_p 120 10.5 0.001 0.001 1.846 1.853 multiply_cannon_sync_h2d 4070 15.5 1.746 1.748 1.746 1.748 pw_axpy 1170 12.0 1.604 1.609 1.604 1.609 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.546 1.603 dbcsr_special_finalize 6105 15.5 0.036 0.036 1.548 1.548 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.362 1.517 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.496 1.496 mp_sendrecv_dv 479 12.8 1.297 1.476 1.297 1.476 cp_fm_cholesky_invert 14 10.8 1.448 1.448 1.448 1.448 dbcsr_merge_single_wm 4070 16.5 0.142 0.147 1.430 1.431 calculate_rho_core 11 7.9 0.173 0.173 1.285 1.343 multiply_cannon_metrocomm1 4070 15.5 0.013 0.013 1.273 1.306 dbcsr_dot 1125 12.2 1.218 1.220 1.290 1.293 calculate_first_density_matrix 1 7.0 0.000 0.000 1.192 1.192 jit_kernel_multiply 12 15.0 1.162 1.164 1.162 1.164 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 1.033 1.082 dbcsr_sort_data 4070 17.5 1.002 1.004 1.002 1.004 dbcsr_finalize 4628 13.9 0.064 0.065 0.938 0.987 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.966 0.966 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.776 0.927 qs_ot_p2m_diag 19 11.0 0.039 0.039 0.912 0.913 dbcsr_merge_all 4098 15.1 0.184 0.186 0.823 0.870 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.845 0.846 dbcsr_copy 7812 13.3 0.207 0.209 0.835 0.845 build_core_ppnl_forces 11 5.9 0.831 0.839 0.831 0.839 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.811 0.813 mp_alltoall_d11v 1899 13.8 0.793 0.813 0.793 0.813 calculate_ptrace_kp 234 9.5 0.001 0.001 0.810 0.812 cp_fm_cholesky_decompose 28 10.5 0.746 0.794 0.746 0.794 grid_create_task_list 11 9.9 0.777 0.786 0.777 0.786 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.782 0.782 mp_sum_d 3821 11.6 0.463 0.752 0.463 0.752 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.746 0.746 cp_fm_diag_elpa_base 19 14.0 0.736 0.738 0.746 0.746 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.703 0.703 cp_fm_uplo_to_full 47 13.4 0.534 0.695 0.534 0.695 make_images_pack 4070 15.5 0.660 0.662 0.674 0.676 qs_init_subsys 1 2.0 0.001 0.001 0.670 0.670 qs_env_setup 1 3.0 0.000 0.000 0.662 0.663 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.661 0.662 pw_env_rebuild 1 5.0 0.000 0.000 0.661 0.662 pw_grid_setup 4 6.0 0.000 0.000 0.634 0.635 pw_grid_setup_internal 4 7.0 0.007 0.007 0.623 0.624 transfer_rs2pw_70 117 11.9 0.399 0.400 0.577 0.580 dbcsr_copy_into_existing 22 7.9 0.568 0.575 0.569 0.576 make_basis_sm 14 9.3 0.001 0.001 0.573 0.574 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.561 0.562 calculate_ecore_overlap 22 5.9 0.002 0.002 0.283 0.562 acc_transpose_blocks 4070 15.5 0.026 0.026 0.541 0.547 dbcsr_mm_accdrv_process_sort 9388 17.2 0.536 0.540 0.536 0.540 pw_zero 585 13.0 0.535 0.538 0.535 0.538 pw_grid_sort 4 8.0 0.372 0.373 0.505 0.505 transfer_pw2rs_70 117 14.5 0.319 0.321 0.494 0.495 dbcsr_sort_indices 10929 16.5 0.452 0.454 0.452 0.454 compute_matrix_w 11 5.9 0.000 0.000 0.424 0.426 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.424 0.426 parallel_gemm_fm_cosma 96 8.9 0.424 0.425 0.424 0.425 ot_scf_init 14 7.8 0.002 0.002 0.416 0.421 dbcsr_data_copy_aa2 2343 15.5 0.387 0.407 0.387 0.407 mp_sum_l 6134 13.5 0.344 0.405 0.344 0.405 reorthogonalize_vectors 10 9.0 0.000 0.000 0.402 0.403 mp_alltoall_i22 633 13.6 0.208 0.360 0.208 0.360 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.233 0.234 0.355 0.356 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.349 0.351 dbcsr_desymmetrize_deep 143 11.8 0.092 0.094 0.345 0.346 dbcsr_add_d 1795 13.1 0.003 0.003 0.334 0.336 dbcsr_add_anytype 1795 14.1 0.178 0.180 0.331 0.333 distribute_tasks 11 9.9 0.331 0.332 0.331 0.332 integrate_v_core_rspace 11 7.9 0.072 0.072 0.323 0.324 setup_rec_index_2d 4070 14.5 0.320 0.321 0.320 0.321 pw_scale 468 12.0 0.303 0.309 0.303 0.309 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.272 0.280 dbcsr_mm_multrec_finalize 2035 17.5 0.024 0.025 0.267 0.275 dbcsr_make_untransposed_blocks 2481 13.4 0.253 0.255 0.266 0.268 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.262 0.266 dbcsr_mm_sched_finalize 2035 18.5 0.238 0.245 0.243 0.250 pw_multiply_with 117 11.5 0.249 0.250 0.249 0.250 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=249.244, 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=125.494, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=41.94, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.271, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.297, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=18.573, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.669, 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 0.203 0.213 1044.256 1044.256 qs_mol_dyn_low 1 2.0 0.004 0.004 1041.822 1041.825 qs_forces 11 3.9 0.002 0.003 1041.768 1041.768 qs_energies 11 4.9 0.002 0.002 936.837 936.838 scf_env_do_scf 11 5.9 0.001 0.002 896.675 896.676 velocity_verlet 10 3.0 0.002 0.002 830.811 830.830 scf_env_do_scf_inner_loop 106 6.8 0.007 0.010 805.042 805.042 rebuild_ks_matrix 117 8.5 0.001 0.001 752.764 752.778 qs_ks_build_kohn_sham_matrix 117 9.5 0.025 0.026 752.764 752.777 qs_ks_update_qs_env 119 7.8 0.002 0.002 663.515 663.525 qs_vxc_create 117 10.5 0.003 0.003 507.431 507.438 xc_vxc_pw_create 117 11.5 4.878 4.883 507.428 507.435 fft_wrap_pw1pw2 3053 12.6 0.072 0.073 446.307 447.327 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 428.229 429.231 xc_rho_set_and_dset_create 117 12.5 6.223 6.235 374.778 375.470 xc_functional_eval 234 13.5 0.004 0.004 269.108 269.788 libxc_spin_unpolarized_eval 234 14.5 269.098 269.778 269.104 269.784 qs_rho_update_rho_low 117 7.9 0.001 0.001 231.852 231.854 calculate_rho_elec 234 8.9 7.208 7.208 231.851 231.852 pw_gpu_r3dc1d_3d_ps 1532 14.1 127.756 127.882 222.662 223.649 pw_gpu_c1dr3d_3d_ps 1521 15.1 125.890 125.894 223.553 223.586 xc_pw_derive 702 13.5 0.012 0.012 191.647 192.399 sum_up_and_integrate 117 10.5 0.008 0.008 190.235 190.858 integrate_v_rspace 234 11.5 0.449 0.452 189.366 189.988 density_rs2pw 234 9.9 0.023 0.023 169.941 170.311 xc_pw_divergence 117 12.5 0.007 0.007 126.482 127.211 potential_pw2rs 234 12.5 0.292 0.295 100.323 100.537 init_scf_loop 13 6.8 0.001 0.001 91.565 91.565 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 90.055 90.057 grid_integrate_task_list 234 12.5 88.593 89.431 88.593 89.431 mp_alltoall_z22v 3053 16.6 75.426 76.248 75.426 76.248 grid_collocate_task_list 234 9.9 54.576 54.940 54.576 54.940 yz_to_x 1532 15.1 7.755 7.779 46.502 47.343 x_to_yz 1521 16.1 9.216 9.245 45.895 45.968 transfer_rs2pw 947 10.9 0.020 0.021 36.975 37.392 transfer_rs2pw_400 245 11.8 26.422 26.474 32.329 32.738 pw_gpu_sf 1521 16.1 31.486 31.512 31.486 31.512 pw_gpu_fg 1532 15.1 30.898 30.919 30.898 30.919 transfer_pw2rs 947 13.5 0.016 0.017 30.355 30.361 transfer_pw2rs_400 245 14.3 21.503 21.565 26.987 26.990 init_scf_run 11 5.9 0.000 0.000 25.311 25.311 scf_env_initial_rho_setup 11 6.9 0.000 0.001 25.310 25.311 wfi_extrapolate 11 7.9 0.002 0.002 21.637 21.637 pw_gpu_ffc 1521 16.1 20.256 20.330 20.256 20.330 dbcsr_multiply_generic 2100 12.6 0.156 0.161 19.445 20.086 pw_poisson_solve 117 10.5 0.004 0.004 17.804 17.807 pw_gpu_cff 1532 15.1 17.346 17.385 17.346 17.385 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 14.639 14.866 qs_scf_new_mos 106 7.8 0.001 0.001 14.313 14.330 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.312 14.329 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 14.327 14.327 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.226 14.233 ot_scf_mini 106 9.8 0.003 0.003 12.846 12.855 pw_derive 1053 13.8 12.191 12.227 12.191 12.227 multiply_cannon 2100 13.6 0.328 0.336 9.490 9.542 pw_copy 2223 13.1 9.124 9.155 9.124 9.155 mp_waitall_1 59747 17.0 9.088 9.126 9.088 9.126 pw_integral_ab_c1d_c1d_gs 117 11.5 8.505 8.523 8.754 8.763 prepare_preconditioner 13 7.8 0.000 0.000 8.578 8.582 make_preconditioner 13 8.8 0.000 0.000 8.578 8.582 multiply_cannon_loop 2100 14.6 0.269 0.270 8.384 8.431 make_m2s 4200 13.6 0.047 0.047 7.791 7.802 ot_mini 106 10.8 0.001 0.001 7.714 7.725 mp_sendrecv_dv 947 12.9 7.170 7.622 7.170 7.622 make_images 4200 14.6 1.068 1.068 7.598 7.608 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.307 7.326 build_core_ppl_forces 11 5.9 6.788 6.957 6.788 6.957 pw_poisson_set 118 11.5 0.007 0.007 6.700 6.704 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 6.627 6.680 pw_axpy 1638 11.7 5.969 5.993 5.969 5.993 calculate_rho_core 11 7.9 0.466 0.468 5.152 5.208 build_overlap_matrix_low 22 6.9 5.053 5.073 5.131 5.151 build_kinetic_matrix_low 22 6.9 4.894 4.946 4.981 5.033 qs_ot_get_derivative 106 11.8 0.002 0.002 4.825 4.834 multiply_cannon_multrec 4200 15.6 1.839 1.874 4.455 4.496 make_full_single_inverse 13 9.8 0.002 0.002 4.207 4.207 make_images_data 4200 15.6 0.060 0.061 4.038 4.049 hybrid_alltoall_any 4338 16.5 2.793 2.803 4.034 4.047 transfer_rs2pw_140 234 11.9 2.897 2.914 3.910 3.929 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.630 3.768 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.870 2.884 ot_diis_step 106 11.8 0.006 0.006 2.868 2.868 build_core_ppl 11 7.9 2.773 2.806 2.773 2.806 transfer_pw2rs_140 234 14.5 1.715 1.721 2.711 2.715 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.655 2.655 dbcsr_sym_matrix_vector_mult 1206 12.5 0.037 0.037 2.620 2.622 gev_build_subspace 22 11.5 0.011 0.011 2.451 2.451 dbcsr_complete_redistribute 312 11.8 0.995 1.011 2.281 2.436 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.406 2.420 apply_single 119 13.8 0.001 0.001 2.405 2.420 dbcsr_mm_accdrv_process 9484 16.3 0.641 0.642 2.346 2.352 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.243 2.253 2.249 2.259 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.223 2.231 calculate_dm_sparse 117 9.7 0.001 0.001 2.205 2.212 pw_zero 702 12.6 2.155 2.155 2.155 2.155 qs_init_subsys 1 2.0 0.001 0.001 2.140 2.140 qs_env_setup 1 3.0 0.000 0.000 2.131 2.132 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.131 2.132 pw_env_rebuild 1 5.0 0.000 0.000 2.131 2.132 pw_grid_setup 4 6.0 0.000 0.000 2.064 2.065 pw_grid_setup_internal 4 7.0 0.020 0.020 2.030 2.032 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.973 1.975 qs_ot_get_p 119 10.6 0.001 0.001 1.935 1.942 qs_create_task_list 11 7.9 0.001 0.001 1.907 1.941 generate_qs_task_list 11 8.9 0.984 0.992 1.907 1.941 multiply_cannon_sync_h2d 4200 15.6 1.753 1.846 1.753 1.846 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.678 1.705 pw_grid_sort 4 8.0 1.250 1.250 1.685 1.688 dbcsr_special_finalize 6300 15.6 0.037 0.037 1.532 1.533 mp_sum_l 6329 13.5 0.935 1.523 0.935 1.523 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.469 1.469 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.319 1.456 dbcsr_merge_single_wm 4200 16.6 0.137 0.138 1.409 1.410 integrate_v_core_rspace 11 7.9 0.160 0.161 1.383 1.384 mp_sum_d 3883 11.6 1.115 1.365 1.115 1.365 cp_fm_cholesky_invert 13 10.8 1.355 1.355 1.355 1.355 dbcsr_dot 1134 12.2 1.219 1.219 1.301 1.319 multiply_cannon_metrocomm1 4200 15.6 0.013 0.014 1.293 1.299 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.171 1.193 calculate_first_density_matrix 1 7.0 0.000 0.000 1.191 1.191 jit_kernel_multiply 12 15.0 1.154 1.157 1.154 1.157 pw_scale 585 11.9 1.091 1.091 1.091 1.091 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1044.256, 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=357.49300000000005, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=269.098, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=127.756, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=125.89, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.593, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=75.426, yerr=0.0 Running GW_PBE_4benzene.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/GW_PBE_4benzene_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.023 106.903 106.903 qs_energies 1 2.0 0.000 0.000 106.548 106.549 mp2_main 1 3.0 0.000 0.000 99.543 99.545 mp2_gpw_main 1 4.0 0.000 0.000 97.599 97.600 rpa_ri_compute_en 1 5.0 0.000 0.000 89.596 89.598 rpa_num_int 1 6.0 0.001 0.001 89.586 89.587 dbt_total 2336 9.6 0.022 0.022 71.388 71.389 compute_mat_P_omega 1 7.0 0.002 0.002 70.939 70.940 compute_mat_P_omega_contract 10 8.0 5.483 5.531 70.620 70.628 dbt_contract 787 11.0 0.049 0.050 46.977 46.979 dbt_tas_total 1149 12.2 0.146 0.149 36.494 36.494 dbt_tas_multiply 807 12.1 0.003 0.003 35.775 35.776 dbt_tas_dbm 807 14.1 0.006 0.007 28.022 28.022 dbm_multiply 807 16.1 26.578 26.770 26.578 26.770 dbt_copy 1107 10.7 0.067 0.068 24.439 24.976 compute_mat_P_omega_calc_M_occ 250 9.0 5.490 5.543 24.653 24.653 dbt_tas_mm_1N 524 15.1 0.003 0.003 18.136 18.404 dbt_reshape 594 11.8 6.805 7.013 16.563 16.697 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.678 15.678 compute_QP_energies 1 7.0 0.000 0.000 12.302 12.302 compute_self_energy_cubic_gw 1 8.0 0.125 0.127 12.302 12.302 dbt_tas_reserve_blocks_index 3266 14.3 0.718 0.721 10.155 10.464 dbm_reserve_blocks 3634 15.3 9.728 10.039 9.728 10.039 dbt_crop 1042 12.0 6.882 6.994 9.180 9.327 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.861 8.861 dbt_reserve_blocks_index 2347 13.0 0.340 0.341 8.548 8.602 dbt_reserve_blocks_index_array 2289 12.1 0.011 0.012 8.338 8.417 mp2_ri_gpw_compute_in 1 5.0 0.001 0.002 7.991 7.991 mp_waitall_2 2656 15.9 7.880 7.892 7.880 7.892 dbt_tas_mm_2 251 15.0 0.003 0.003 7.538 7.538 dbt_communicate_buffer 594 12.8 0.013 0.013 7.164 7.183 scf_env_do_scf 1 3.0 0.000 0.000 6.441 6.441 scf_env_do_scf_inner_loop 17 4.0 0.001 0.002 6.441 6.441 contract_cubic_gw 21 9.0 0.000 0.000 5.789 5.789 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.768 5.786 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.529 5.551 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.909 4.953 multiply_cannon 30 9.1 0.012 0.019 4.710 4.752 multiply_cannon_loop 30 10.1 0.005 0.005 4.652 4.694 dbt_tas_copy 511 11.5 2.499 2.606 4.269 4.629 multiply_cannon_multrec 60 11.1 0.259 0.263 4.052 4.065 mp_sync 8688 11.6 2.940 3.600 2.940 3.600 dbcsr_mm_accdrv_process 328 12.3 0.023 0.023 3.500 3.501 jit_kernel_multiply 17 11.6 3.471 3.472 3.471 3.472 qs_scf_new_mos 17 5.0 0.000 0.001 3.331 3.365 get_2c_integrals 1 6.0 0.000 0.000 3.164 3.165 trace_sigma_gw 21 9.0 0.393 0.398 2.838 2.838 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.244 0.244 2.480 2.676 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.571 2.572 fft_wrap_pw1pw2 301 10.2 0.006 0.006 2.554 2.555 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.538 2.539 build_3c_integrals 5 6.0 1.657 1.661 2.337 2.532 rebuild_ks_matrix 17 6.0 0.000 0.000 2.531 2.532 convert_to_new_pgrid 2421 14.1 0.035 0.036 2.390 2.398 dbm_copy 1614 15.1 2.355 2.364 2.355 2.364 dbt_split_copyback 70 10.6 0.902 0.902 2.232 2.264 compute_2c_integrals 1 7.0 0.000 0.000 2.253 2.253 rpa_num_int_RPA_matrix_operati 10 7.0 0.000 0.000 2.149 2.149 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=106.903, yerr=0.0 Plot: name="GW_PBE_4benzene_timings_6cpu_1gpu", title="Timings of GW_PBE_4benzene with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="rest", label="rest", y=49.03000000000001, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=26.578, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=9.728, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=7.88, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.882, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=6.805, 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 0.022 0.023 203.265 203.265 qs_forces 1 2.0 0.000 0.000 202.795 202.795 rebuild_ks_matrix 7 6.6 0.000 0.000 198.535 198.535 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 198.535 198.535 hfx_ks_matrix 7 8.6 0.000 0.000 194.515 194.515 dbt_total 849 11.0 0.010 0.010 143.150 143.150 hfx_ri_update_ks 7 9.6 0.000 0.000 111.273 111.273 hfx_ri_update_ks_Pmat 7 10.6 22.904 23.051 111.268 111.268 qs_energies 1 3.0 0.000 0.000 106.419 106.419 scf_env_do_scf 1 4.0 0.000 0.000 104.418 104.418 qs_ks_update_qs_env 8 6.0 0.000 0.000 102.216 102.216 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 96.326 96.326 hfx_ri_update_forces 1 7.0 1.169 1.173 83.239 83.240 dbt_contract 207 12.4 0.052 0.053 80.768 80.769 dbt_tas_total 369 13.4 0.081 0.081 66.407 66.408 dbt_tas_multiply 216 13.5 0.001 0.001 63.540 63.540 dbt_copy 423 11.8 0.045 0.046 57.803 57.924 scf_env_do_scf_inner_loop 6 5.0 0.000 0.000 55.221 55.221 dbt_tas_dbm 216 15.5 0.002 0.002 49.906 49.906 init_scf_loop 2 5.0 0.000 0.000 49.195 49.195 dbm_multiply 216 17.5 47.081 47.091 47.081 47.091 hfx_ri_forces_Pmat_3c 1 8.0 3.676 3.756 46.437 46.512 dbt_reshape 175 13.2 19.295 19.382 44.031 44.219 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 30.707 30.707 precalc_derivatives 1 8.0 2.032 2.040 30.080 30.081 mp_waitall_2 1022 16.5 22.680 22.746 22.680 22.746 dbt_tas_mm_2 91 16.5 0.001 0.001 21.014 21.014 dbt_communicate_buffer 175 14.2 0.005 0.005 18.888 18.958 dbt_tas_reserve_blocks_index 1323 15.4 1.881 1.885 18.490 18.658 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 17.569 17.569 dbm_reserve_blocks 1491 16.3 17.244 17.421 17.244 17.421 dbt_crop 372 13.7 13.275 13.311 17.029 17.103 build_3c_derivatives 3 9.0 2.681 2.810 16.506 16.509 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 16.010 16.010 dbt_tas_mm_3T 77 17.1 0.000 0.000 15.744 15.886 dbt_reserve_blocks_index 889 14.5 0.657 0.663 14.934 15.202 dbt_reserve_blocks_index_array 859 13.5 0.008 0.008 14.637 14.896 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 14.887 14.887 dbt_tas_mm_3N 37 15.4 0.000 0.000 10.737 10.849 dbt_tas_copy 248 12.5 4.408 4.430 8.391 8.524 mp_sync 2901 12.8 6.243 6.444 6.243 6.444 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.531 5.531 dbt_tas_replicate 168 15.1 2.273 2.310 4.965 4.998 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.935 1.980 4.920 4.965 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.763 4.764 hfx_ri_pre_scf_Pmat_RIx3C 9 13.0 0.000 0.000 4.137 4.198 dbt_tas_reserve_blocks_templat 266 13.6 0.110 0.112 4.038 4.148 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=203.265, yerr=0.0 Plot: name="RI-HFX_H2O-32_timings_6cpu_1gpu", title="Timings of RI-HFX_H2O-32 with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="rest", label="rest", y=74.06099999999998, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=47.081, 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=22.904, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=22.68, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=19.295, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=17.244, 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 0.013 0.016 106.925 106.925 qs_energies 1 2.0 0.000 0.000 106.714 106.714 mp2_main 1 3.0 0.000 0.001 99.388 99.388 mp2_gpw_main 1 4.0 0.001 0.001 98.965 98.965 mp2_ri_gpw_compute_in 1 5.0 0.598 0.600 53.129 53.185 mp2_ri_gpw_compute_en 1 5.0 0.103 0.104 45.767 45.822 mp2_ri_gpw_compute_in_loop 1 6.0 0.014 0.015 44.642 44.695 mp2_ri_gpw_compute_en_RI_loop 1 6.0 13.130 13.189 42.969 42.972 dbcsr_multiply_generic 2666 8.0 0.172 0.172 23.553 23.686 ao_to_mo_and_store_B_mult_1 1328 7.0 0.016 0.016 22.600 22.733 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.779 0.790 16.840 17.022 mp2_eri_3c_integrate_gpw 1328 7.0 0.020 0.020 16.129 16.266 local_gemm 1040 8.0 16.060 16.231 16.060 16.231 make_m2s 5332 9.0 0.059 0.060 13.397 13.510 make_images 5332 10.0 2.348 2.369 13.208 13.324 multiply_cannon 2666 9.0 0.431 0.434 9.439 9.676 hybrid_alltoall_any 6683 11.6 8.944 9.083 9.225 9.364 make_images_data 5332 11.0 0.075 0.077 9.142 9.282 multiply_cannon_loop 2666 10.0 0.204 0.206 8.232 8.460 get_2c_integrals 1 6.0 0.004 0.004 7.889 7.889 integrate_v_rspace 1338 8.0 1.086 1.086 7.850 7.861 fft_wrap_pw1pw2 26668 10.4 0.152 0.154 7.652 7.810 collocate_function 1328 8.0 5.304 5.325 7.197 7.327 compute_2c_integrals 1 7.0 0.007 0.008 7.287 7.287 compute_2c_integrals_loop_lm 1 8.0 0.014 0.023 7.060 7.107 mp2_eri_2c_integrate_gpw 1 9.0 2.137 2.171 7.046 7.084 mp2_ri_gpw_compute_en_comm 221 7.0 1.156 1.164 6.291 6.505 scf_env_do_scf 1 3.0 0.000 0.000 6.422 6.423 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.422 6.423 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.755 3.764 5.645 5.694 mp2_ri_gpw_compute_en_ener 1040 7.0 5.535 5.567 5.535 5.567 grid_integrate_task_list 1338 9.0 5.387 5.401 5.387 5.401 multiply_cannon_multrec 2676 11.0 2.139 2.590 4.347 4.837 qs_scf_new_mos 10 5.0 0.000 0.000 4.746 4.746 fft_wrap_pw1pw2_20 10647 11.4 0.024 0.025 4.314 4.452 mp_sendrecv_dm3 442 8.0 4.025 4.226 4.025 4.226 pw_gpu_r3dc1d_3d 13282 12.2 3.665 3.867 3.665 3.867 eigensolver 11 5.8 0.002 0.002 3.398 3.400 potential_pw2rs 2666 10.0 0.106 0.107 2.779 2.878 pw_gpu_c1dr3d_3d 13280 12.7 2.722 2.761 2.722 2.761 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.691 2.692 cp_fm_diag_elpa_base 11 7.8 2.601 2.620 2.690 2.690 collocate_single_gaussian 1328 10.0 0.100 0.101 2.332 2.424 fft_wrap_pw1pw2_10 15957 11.5 0.022 0.022 2.379 2.401 copy_dbcsr_to_fm 1351 8.0 0.036 0.037 2.326 2.369 replicate_iaK_2intgroup 1 6.0 2.182 2.202 2.326 2.349 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.238 2.339 fill_local_i_aL 884 7.5 2.283 2.286 2.283 2.286 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=106.925, yerr=0.0 Plot: name="RI-MP2_ammonia_timings_6cpu_1gpu", title="Timings of RI-MP2_ammonia with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="rest", label="rest", y=57.869, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=16.06, 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=13.13, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.944, 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=5.535, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.387, 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 0.084 213.303 213.303 qs_energies 1 2.0 0.000 0.000 212.092 212.093 scf_env_do_scf 1 3.0 0.000 0.000 198.024 198.025 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 198.024 198.024 qs_ks_update_qs_env 15 5.0 0.000 0.000 106.106 106.120 rebuild_ks_matrix 15 6.0 0.000 0.000 105.890 105.905 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 105.890 105.905 qs_vxc_create 15 8.0 0.055 0.109 62.872 62.894 qs_scf_new_mos 15 5.0 0.000 0.001 59.650 59.660 fft_wrap_pw1pw2 1086 10.0 0.028 0.029 55.076 55.151 calculate_dispersion_nonloc 15 9.0 11.479 11.515 54.135 54.169 eigensolver 15 6.0 0.002 0.002 49.009 49.083 sum_up_and_integrate 15 8.0 0.001 0.001 41.442 41.477 integrate_v_rspace 15 9.0 0.047 0.047 41.417 41.452 grid_integrate_task_list 15 10.0 33.893 33.907 33.893 33.907 cp_fm_diag_elpa 15 7.0 0.000 0.000 30.161 30.166 cp_fm_diag_elpa_base 15 8.0 28.215 28.837 30.154 30.155 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.622 29.623 calculate_rho_elec 16 6.0 0.192 0.193 29.622 29.623 pw_gpu_c1dr3d_3d_ps 585 12.1 5.757 5.817 28.691 28.746 fft_wrap_pw1pw2_150 765 11.0 0.005 0.005 28.490 28.517 pw_gpu_r3dc1d_3d_ps 501 11.9 5.293 5.466 26.350 26.371 cp_fm_cholesky_restore 45 7.0 16.819 17.594 16.819 17.594 grid_collocate_task_list 16 7.0 17.318 17.320 17.318 17.320 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 13.598 13.620 density_rs2pw 16 7.0 0.002 0.002 12.085 12.095 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.644 10.644 vdW_energy 15 10.0 9.949 10.031 9.949 10.031 mp_alltoall_z22v 1086 14.0 9.882 9.919 9.882 9.919 pw_gpu_ffc 585 13.1 9.419 9.450 9.419 9.450 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 9.308 9.330 pw_gpu_cff 501 12.9 8.806 8.808 8.806 8.808 xc_vxc_pw_create 15 9.0 0.192 0.193 8.682 8.684 potential_pw2rs 15 10.0 0.007 0.007 7.476 7.498 copy_dbcsr_to_fm 16 5.9 0.001 0.001 7.183 7.186 pw_gpu_sf 585 13.1 7.098 7.099 7.098 7.099 pw_gpu_fg 501 12.9 6.764 6.867 6.764 6.867 x_to_yz 585 13.1 1.067 1.081 6.382 6.417 dbcsr_complete_redistribute 46 8.3 1.915 1.968 6.204 6.295 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.842 5.843 yz_to_x 501 12.9 0.861 0.867 5.428 5.521 cp_fm_uplo_to_full 30 8.0 3.966 5.282 3.966 5.282 build_core_ppnl 1 5.0 5.156 5.187 5.156 5.187 xc_rho_set_and_dset_create 15 10.0 0.134 0.134 5.101 5.117 xc_pw_derive 90 11.0 0.001 0.001 5.058 5.064 gspace_mixing 14 5.0 0.135 0.135 4.275 4.275 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=213.303, yerr=0.0 Plot: name="diag_cu144_broy_timings_6cpu_1gpu", title="Timings of diag_cu144_broy with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="rest", label="rest", y=105.579, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.893, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=28.215, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.318, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=16.819, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=11.479, 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 2.127 2.207 167.801 167.801 qs_energies 1 2.0 0.000 0.000 165.500 165.502 ls_scf 1 3.0 0.000 0.000 157.984 157.986 ls_scf_main 1 4.0 0.001 0.001 146.447 146.448 density_matrix_trs4 5 5.0 0.004 0.004 116.589 116.622 dbcsr_multiply_generic 95 6.2 0.171 0.173 100.509 100.556 multiply_cannon 95 7.2 1.972 2.505 70.529 70.714 multiply_cannon_loop 95 8.2 0.176 0.176 58.700 59.000 multiply_cannon_multrec 190 9.2 44.988 45.386 50.482 50.842 ls_scf_dm_to_ks 5 5.0 0.000 0.000 27.861 27.879 make_m2s 190 7.2 0.015 0.015 25.406 25.485 make_images 190 8.2 5.726 5.958 24.823 24.894 matrix_ls_to_qs 5 6.0 0.000 0.000 18.441 18.487 dbcsr_complete_redistribute 11 7.5 11.220 11.257 15.713 15.795 matrix_decluster 5 7.0 0.000 0.000 14.300 14.363 arnoldi_extremal 6 6.2 0.000 0.000 12.186 12.187 arnoldi_normal_ev 6 7.2 0.006 0.006 12.186 12.187 build_subspace 12 8.2 0.034 0.034 11.939 11.939 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.250 11.279 rebuild_ks_matrix 6 7.2 0.000 0.000 10.884 10.886 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.884 10.886 dbcsr_matrix_vector_mult 310 9.0 0.081 0.081 10.810 10.881 build_dftb_coulomb 6 9.2 0.841 0.844 10.577 10.579 make_images_data 190 9.2 0.007 0.007 10.334 10.454 dbcsr_matrix_vector_mult_local 310 10.0 10.263 10.332 10.267 10.337 hybrid_alltoall_any 201 10.0 6.749 6.829 9.922 10.035 ls_scf_init_scf 1 4.0 0.000 0.000 9.837 9.838 tb_ewald_overlap 6 10.2 9.443 9.487 9.443 9.487 ls_scf_init_matrix_S 1 5.0 0.000 0.000 7.970 7.971 dbcsr_finalize 277 7.6 0.095 0.097 7.718 7.819 calculate_norms 380 9.2 7.651 7.703 7.651 7.703 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.453 7.454 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 7.205 7.206 dbcsr_merge_all 247 8.6 1.452 1.535 7.084 7.174 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.857 6.871 build_neighbor_lists_sab_tbe 1 5.0 6.669 6.682 6.669 6.682 setup_rec_index_2d 190 8.2 5.348 5.376 5.348 5.376 dbcsr_copy 443 8.0 0.972 0.985 5.125 5.128 dbcsr_data_new 3509 9.3 4.439 5.044 4.439 5.044 dbcsr_special_finalize 285 9.2 0.005 0.005 4.951 4.970 dbcsr_sort_indices 643 10.1 4.747 4.759 4.747 4.759 dbcsr_add_d 130 6.0 0.001 0.001 4.454 4.524 dbcsr_add_anytype 130 7.0 1.926 1.927 4.453 4.524 dbcsr_mm_accdrv_process 8119 10.0 0.460 0.532 4.401 4.428 dbcsr_dot 66 6.3 4.005 4.026 4.273 4.378 dbcsr_copy_into_existing 5 8.0 4.140 4.158 4.141 4.158 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.523 3.992 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.523 3.992 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.492 3.960 dbcsr_mm_accdrv_init 95 11.2 0.299 0.435 3.492 3.960 dbcsr_mm_accdrv_process_sort 8119 11.0 3.881 3.896 3.881 3.896 mp_waitall_1 2666 10.6 3.519 3.728 3.519 3.728 tree_to_linear_d 11 10.5 3.633 3.644 3.633 3.644 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=167.801, 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=84.23599999999999, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=44.988, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=11.22, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=10.263, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.443, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.651, 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 0.007 0.009 50.807 50.807 lib_test 1 2.0 0.000 0.000 50.790 50.799 dbcsr_run_tests 3 3.0 0.000 0.001 50.788 50.795 test_multiplies_multiproc 3 4.0 0.001 0.001 39.185 39.257 dbcsr_multiply_generic 9 5.0 0.002 0.002 30.263 30.272 multiply_cannon 9 6.0 0.019 0.020 19.888 20.442 multiply_cannon_loop 9 7.0 0.003 0.003 18.548 19.105 multiply_cannon_multrec 18 8.0 9.878 10.447 17.210 17.766 dbcsr_make_random_matrix 9 4.0 7.956 8.064 11.454 11.525 dbcsr_finalize 27 5.7 0.001 0.001 7.777 7.954 dbcsr_merge_all 18 6.5 3.791 3.791 7.657 7.834 dbcsr_mm_accdrv_process 8199 9.0 1.131 1.339 7.095 7.105 dbcsr_redistribute 9 5.0 3.674 3.680 6.155 6.160 make_m2s 18 6.0 0.001 0.001 5.260 5.261 make_images 18 7.0 0.392 0.400 5.225 5.226 dbcsr_mm_accdrv_process_sort 8199 10.0 4.847 4.848 4.847 4.848 make_images_data 18 8.0 0.001 0.001 3.076 3.078 hybrid_alltoall_any 18 9.0 2.524 2.528 3.021 3.025 mp_alltoall_d11v 27 6.0 2.196 2.200 2.196 2.200 dbcsr_data_copy_aa2 18 7.5 1.819 1.984 1.819 1.984 tree_to_linear_d 9 7.0 1.902 1.908 1.902 1.908 dbcsr_data_release 507 7.7 1.459 1.469 1.459 1.469 jit_kernel_multiply 7 10.0 1.117 1.313 1.117 1.313 dbcsr_data_new 354 7.4 1.067 1.242 1.067 1.242 mp_sum_l 61 4.9 0.582 1.144 0.582 1.144 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.581 1.143 dbcsr_checksum 6 5.0 1.051 1.063 1.063 1.063 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=50.807, 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=20.661, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.878, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.956, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.847, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.791, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.674, 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 0.044 0.047 215.162 215.162 qs_mol_dyn_low 1 2.0 0.004 0.005 213.549 213.586 qs_forces 6 3.8 0.001 0.001 132.139 132.139 qs_energies 6 4.8 0.001 0.001 124.562 124.562 scf_env_do_scf 6 5.8 0.000 0.000 117.436 117.436 scf_env_do_scf_inner_loop 113 6.2 0.007 0.011 110.029 110.029 velocity_verlet 5 3.0 0.003 0.003 104.206 104.260 rebuild_ks_matrix 119 8.1 0.001 0.001 90.771 90.771 qs_ks_build_kohn_sham_matrix 119 9.1 0.023 0.023 90.770 90.771 qs_ks_update_qs_env 119 7.3 0.001 0.001 85.665 85.666 fft_wrap_pw1pw2 2059 12.4 0.043 0.044 71.397 71.483 fft_wrap_pw1pw2_150 1321 13.9 0.010 0.010 68.421 68.463 qs_vxc_create 119 10.1 0.002 0.002 57.432 57.433 xc_vxc_pw_create 119 11.1 1.613 1.613 57.429 57.431 qmmm_el_coupling 6 3.8 0.000 0.000 43.665 43.669 qmmm_elec_with_gaussian 6 4.8 0.038 0.038 43.658 43.663 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 41.787 42.076 xc_pw_derive 714 13.1 0.010 0.010 39.927 39.940 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.811 10.849 38.277 38.394 qmmm_elec_gaussian_low_G 6 6.8 36.779 37.051 36.779 37.051 qmmm_forces 6 3.8 0.001 0.002 34.744 34.744 qmmm_forces_with_gaussian 6 4.8 0.050 0.051 33.809 33.910 pw_gpu_r3dc1d_3d_ps 964 14.0 9.856 9.877 33.065 33.097 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 32.269 32.365 xc_rho_set_and_dset_create 119 12.1 2.566 2.571 28.646 28.663 qmmm_forces_gaussian_low_G 6 6.8 26.924 27.014 26.924 27.014 xc_pw_divergence 119 12.1 0.006 0.006 26.778 26.808 qs_rho_update_rho_low 119 7.3 0.001 0.001 23.942 24.178 calculate_rho_elec 119 8.3 1.179 1.180 23.941 24.177 mp_alltoall_z22v 2059 16.4 18.476 18.660 18.476 18.660 density_rs2pw 119 9.3 0.009 0.009 17.588 17.842 sum_up_and_integrate 119 10.1 0.005 0.005 16.606 16.622 integrate_v_rspace 119 11.1 0.023 0.023 16.407 16.423 x_to_yz 1095 15.8 2.317 2.320 12.335 12.451 dbcsr_multiply_generic 2598 12.3 0.110 0.110 11.512 11.690 potential_pw2rs 119 12.1 0.035 0.036 10.688 10.690 yz_to_x 964 15.0 1.807 1.819 10.265 10.348 multiply_cannon 2598 13.3 0.238 0.239 9.748 10.047 multiply_cannon_loop 2598 14.3 0.272 0.275 9.223 9.520 qs_ks_ddapc 119 10.1 0.003 0.003 9.476 9.508 pw_gpu_sf 1095 15.8 8.654 8.657 8.654 8.657 pw_gpu_fg 964 15.0 7.885 8.012 7.885 8.012 init_scf_loop 6 6.8 0.000 0.000 7.403 7.403 qs_scf_new_mos 113 7.2 0.001 0.001 7.277 7.278 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.276 7.277 ot_scf_mini 113 9.2 0.002 0.002 6.986 6.987 multiply_cannon_multrec 5196 15.3 3.198 3.223 6.799 6.809 pw_gpu_ffc 1095 15.8 6.459 6.499 6.459 6.499 grid_integrate_task_list 119 12.1 5.696 5.713 5.696 5.713 xc_functional_eval 238 13.1 0.003 0.003 5.518 5.546 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.345 5.351 qmmm_forces_with_gaussian_LG 6 7.8 5.345 5.351 5.345 5.351 grid_collocate_task_list 119 9.3 5.151 5.174 5.151 5.174 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.140 5.140 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 5.008 5.025 qmmm_elec_with_gaussian_LG 6 7.8 5.008 5.025 5.008 5.025 pw_gpu_cff 964 15.0 4.991 5.023 4.991 5.023 ot_mini 113 10.2 0.001 0.001 4.820 4.820 pw_poisson_solve 125 9.9 0.004 0.004 4.794 4.803 init_scf_run 6 5.8 0.000 0.000 4.671 4.671 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.671 4.671 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=215.162, 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=112.316, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=36.779, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=26.924, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.476, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.811, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.856, yerr=0.0 Summary: Performance test took 42 minutes. Status: OK ---> Removed intermediate container 9450b5b185ed ---> 098115030065 Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 9e600df255a6 ---> Removed intermediate container 9e600df255a6 ---> f2122e0cfa73 Step 47/47 : ENTRYPOINT [] ---> Running in 09c99e1c3ed2 ---> Removed intermediate container 09c99e1c3ed2 ---> b10191d2fbce [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built b10191d2fbce Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-perf-cuda-volta:master Pushing new image... done. #################### Running Image cp2k-perf-cuda-volta #################### Uploading artifacts... done EndDate: 2026-09-07 08:19:23+00:00