StartDate: 2026-10-14 00:07:01+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: be2a531f2e006703f68d87ed95349be513195a4a CommitTime: 2026-10-14 02:49:32 +0800 CommitAuthor: Dynamics of Condensed Matter CommitSubject: Fix slab-normal dipoles with partial periodicity (#6274) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=be2a531f2e006703f68d87ed95349be513195a4a 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 501.5MB Step 1/47 : FROM docker.io/nvidia/cuda:12.9.1-devel-ubuntu24.04 12.9.1-devel-ubuntu24.04: Pulling from nvidia/cuda 32f112e3802c: Pulling fs layer 644e9b203583: Pulling fs layer 02559cd4bc8d: Pulling fs layer 2cd52cbb1ebe: Pulling fs layer 6e8af4fd0a07: Pulling fs layer 15a17189b2df: Pulling fs layer 02cb0e091e33: Pulling fs layer 9c3d619183d2: Pulling fs layer 7f7602a82106: Pulling fs layer 5a2aba542b08: Pulling fs layer 6cb9b761b877: Pulling fs layer 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 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 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: Verifying Checksum 15a17189b2df: Download complete 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/47 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/47 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/47 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/47 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/47 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/47 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> ae920e0abda3 Step 8/47 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 94839a704e2d Step 9/47 : RUN mkdir scripts ---> Using cache ---> 433a8b0a0499 Step 10/47 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./scripts/ ---> Using cache ---> edd0ada5e677 Step 11/47 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> ea5b6bfdec24 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 ---> 454e0740edea Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 4e16ff54f548 Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 70f2243c789f Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 3239f666a777 Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> acb73a5fa8cb Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> ae45575f4e5f Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 7bb7a9bc6db8 Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> cc87210d98ba Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> 514ef581bc66 Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 0d297e1749a8 Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> c81c7f0e015c Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 6659df760a22 Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 9703d115b973 Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> b05c7eefce00 Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 7effed603161 Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> e29222c7da2f Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> c1069124d6a9 Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> ca57f5849f15 Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 0726ddb72bb1 Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> 4cafecef8d33 Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> b821b9394ef3 Step 33/47 : WORKDIR /opt/cp2k ---> Using cache ---> 3b1488feed59 Step 34/47 : COPY ./src ./src ---> 0f83f73c63bf Step 35/47 : COPY ./data ./data ---> 6fbb53820fa6 Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> f3f2f50cd8a3 Step 37/47 : COPY ./cmake ./cmake ---> 96e8858b563e Step 38/47 : COPY ./CMakeLists.txt . ---> 5f26f9cc7259 Step 39/47 : COPY ./CMakePresets.json . ---> 25257c0cee7e Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> b1b182bda251 Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 6ad26f68278e ==================== 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-5.0.2/lib/libmpi.so (found version "5.0") -- Found MPI_CXX: /opt/cp2k-toolchain/install/mpich-5.0.2/lib/libmpicxx.so (found version "5.0") -- Found MPI_Fortran: /opt/cp2k-toolchain/install/mpich-5.0.2/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 CUDA Libxc (7.1.2) -- 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.so (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 f2008-findloc -- Performing Test f2008-findloc - 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 - FFTW3 - Include directories: /opt/cp2k-toolchain/install/fftw-3.3.11/include - Libraries: /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a - MPI - Include directories: /opt/cp2k-toolchain/install/mpich-5.0.2/include - Libraries: /opt/cp2k-toolchain/install/mpich-5.0.2/lib/libmpicxx.so;/opt/cp2k-toolchain/install/mpich-5.0.2/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: ON - LibXC - Include directories: LIBXC_CPU_INCLUDE_DIRS-NOTFOUND - Libraries: Libxc::xc - 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 - 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 - Libwignernj - Version: 0.8.0 - Libraries: wignernj::wignernj - 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 - Skala/FTorch - 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 (14.2s) -- Generating done (0.9s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 6ad26f68278e ---> 8c908597c31d Step 42/47 : COPY ./benchmarks ./benchmarks ---> 48682dbe67bf Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> 83a91a8a166d Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 66a6d4a370c2 Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 87ff83e6d66f ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc libxc_gpu 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 libwignernj ========== Checking Benchmark Inputs ========= Found 89 input files and 0 errors. ========== Running Performance Test ========== Plot: name="total_timings_6cpu_1gpu", title="Total Timings with 6 CPU Cores and 1 GPU", ylabel="time [s]" Running H2O-64.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.031 0.032 103.676 103.676 qs_mol_dyn_low 1 2.0 0.005 0.005 103.218 103.220 qs_forces 11 3.9 0.002 0.002 103.165 103.165 qs_energies 11 4.9 0.001 0.001 91.044 91.045 scf_env_do_scf 11 5.9 0.001 0.001 74.965 74.967 velocity_verlet 10 3.0 0.002 0.002 64.441 64.459 scf_env_do_scf_inner_loop 108 6.5 0.006 0.008 63.199 63.199 rebuild_ks_matrix 119 8.3 0.001 0.001 27.303 27.305 qs_ks_build_kohn_sham_matrix 119 9.3 0.025 0.025 27.302 27.304 dbcsr_multiply_generic 2319 12.5 0.155 0.157 26.082 26.159 qs_ks_update_qs_env 119 7.6 0.001 0.001 24.825 24.826 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.206 22.222 calculate_rho_elec 119 8.7 0.915 0.918 22.205 22.222 qs_scf_new_mos 108 7.5 0.001 0.001 21.142 21.148 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.141 21.147 ot_scf_mini 108 9.5 0.003 0.003 19.178 19.181 fft_wrap_pw1pw2 1201 11.6 0.022 0.023 16.818 16.838 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.467 14.494 sum_up_and_integrate 119 10.3 0.004 0.004 14.373 14.439 integrate_v_rspace 119 11.3 0.216 0.217 14.276 14.342 multiply_cannon 2319 13.5 0.348 0.358 13.191 13.232 multiply_cannon_loop 2319 14.5 0.280 0.285 12.047 12.059 init_scf_loop 11 6.9 0.001 0.001 11.699 11.699 make_m2s 4638 13.5 0.047 0.047 11.163 11.180 ot_mini 108 10.5 0.001 0.001 11.035 11.038 density_rs2pw 119 9.7 0.008 0.008 10.937 11.036 make_images 4638 14.5 1.189 1.211 10.973 10.990 grid_collocate_task_list 119 9.7 10.328 10.410 10.328 10.410 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.906 9.056 pw_gpu_r3dc1d_3d_ps 606 13.1 2.337 2.338 8.630 8.651 prepare_preconditioner 11 7.9 0.000 0.000 8.428 8.434 make_preconditioner 11 8.9 0.000 0.000 8.428 8.434 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.432 8.432 pw_gpu_c1dr3d_3d_ps 595 14.2 2.214 2.223 8.160 8.200 grid_integrate_task_list 119 12.3 7.572 7.635 7.572 7.635 make_full_inverse_cholesky 11 9.9 0.002 0.002 7.337 7.609 qs_ot_get_derivative 108 11.5 0.002 0.002 7.033 7.035 init_scf_run 11 5.9 0.000 0.000 6.992 6.992 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.992 6.992 multiply_cannon_multrec 4638 15.5 2.050 2.065 6.528 6.540 make_images_data 4638 15.5 0.060 0.061 6.520 6.539 potential_pw2rs 119 12.3 0.037 0.037 6.488 6.489 hybrid_alltoall_any 4638 16.5 4.835 4.849 6.284 6.304 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.421 4.483 mp_alltoall_z22v 1201 15.6 4.385 4.402 4.385 4.402 build_core_ppl_forces 11 5.9 4.218 4.324 4.218 4.324 dbcsr_mm_accdrv_process 9638 16.2 0.479 0.621 4.073 4.102 wfi_extrapolate 11 7.9 0.001 0.001 4.018 4.018 ot_diis_step 108 11.5 0.006 0.006 3.983 3.983 mp_waitall_1 65419 16.9 3.775 3.779 3.775 3.779 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.757 3.759 apply_single 119 13.6 0.001 0.001 3.757 3.759 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.538 3.637 qs_ot_get_p 119 10.4 0.001 0.001 3.596 3.598 copy_dbcsr_to_fm 153 11.3 0.138 0.139 3.456 3.460 calculate_dm_sparse 119 9.5 0.001 0.001 3.419 3.429 jit_kernel_multiply 13 16.0 2.956 3.120 2.956 3.120 multiply_cannon_sync_h2d 4638 15.5 3.033 3.060 3.033 3.060 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.055 3.055 transfer_dbcsr_to_fm 11 10.9 0.028 0.029 3.032 3.033 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.924 2.925 transfer_rs2pw 487 10.6 0.008 0.008 2.663 2.827 qs_create_task_list 11 7.9 0.000 0.000 2.655 2.814 generate_qs_task_list 11 8.9 1.244 1.260 2.655 2.813 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.789 2.790 build_kinetic_matrix_low 22 6.9 2.647 2.664 2.750 2.767 dbcsr_to_fm_plan_create 11 12.9 2.467 2.472 2.690 2.705 yz_to_x 606 14.1 0.449 0.450 2.689 2.698 pw_poisson_solve 119 10.3 0.003 0.003 2.633 2.633 x_to_yz 595 15.2 0.479 0.479 2.625 2.633 calculate_first_density_matrix 1 7.0 0.000 0.000 2.507 2.507 cp_fm_cholesky_invert 11 10.9 2.410 2.410 2.410 2.410 transfer_rs2pw_140 130 11.5 1.551 1.566 2.216 2.387 qs_ot_p2m_diag 50 11.0 0.090 0.091 2.329 2.330 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.322 2.323 pw_gpu_fg 606 14.1 2.189 2.229 2.189 2.229 build_core_ppl 11 7.9 2.134 2.176 2.134 2.176 dbcsr_complete_redistribute 318 12.2 0.760 0.773 1.889 2.155 build_overlap_matrix_low 22 6.9 2.038 2.048 2.134 2.145 dbcsr_special_finalize 6957 15.5 0.041 0.042 2.058 2.078 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=103.676, yerr=0.0 Plot: name="H2O-64_timings_6cpu_1gpu", title="Timings of H2O-64 with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="rest", label="rest", y=72.338, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.328, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.572, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.835, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.385, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.218, 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 97.827 97.827 qs_mol_dyn_low 1 2.0 0.004 0.005 97.350 97.353 qs_forces 11 3.9 0.002 0.002 97.297 97.297 qs_energies 11 4.9 0.001 0.001 84.950 84.950 scf_env_do_scf 11 5.9 0.001 0.001 67.920 67.920 velocity_verlet 10 3.0 0.001 0.002 62.548 62.567 scf_env_do_scf_inner_loop 96 6.5 0.006 0.008 55.471 55.471 rebuild_ks_matrix 107 8.3 0.001 0.001 25.422 25.424 qs_ks_build_kohn_sham_matrix 107 9.3 0.023 0.024 25.421 25.424 dbcsr_multiply_generic 1999 12.5 0.142 0.145 24.591 24.617 qs_ks_update_qs_env 107 7.6 0.001 0.001 22.801 22.804 qs_scf_new_mos 96 7.5 0.001 0.001 19.521 19.526 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.520 19.525 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.975 17.996 calculate_rho_elec 107 8.7 0.832 0.838 17.974 17.996 ot_scf_mini 96 9.5 0.003 0.003 17.728 17.730 fft_wrap_pw1pw2 1081 11.6 0.021 0.022 15.548 15.582 sum_up_and_integrate 107 10.3 0.004 0.004 13.484 13.518 integrate_v_rspace 107 11.3 0.202 0.202 13.389 13.424 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.356 13.410 multiply_cannon 1999 13.5 0.323 0.327 12.281 12.395 init_scf_loop 11 6.9 0.001 0.001 12.386 12.386 multiply_cannon_loop 1999 14.5 0.252 0.253 11.161 11.179 make_m2s 3998 13.5 0.043 0.044 10.732 10.839 make_images 3998 14.5 1.139 1.200 10.559 10.667 density_rs2pw 107 9.7 0.008 0.008 10.162 10.289 ot_mini 96 10.5 0.001 0.001 10.203 10.205 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 9.549 9.549 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 9.049 9.197 prepare_preconditioner 11 7.9 0.000 0.000 9.034 9.035 make_preconditioner 11 8.9 0.000 0.000 9.033 9.035 make_full_inverse_cholesky 11 9.9 0.002 0.002 7.794 8.058 pw_gpu_r3dc1d_3d_ps 546 13.1 2.188 2.229 8.027 8.040 pw_gpu_c1dr3d_3d_ps 535 14.2 2.038 2.057 7.494 7.515 grid_integrate_task_list 107 12.3 7.196 7.229 7.196 7.229 grid_collocate_task_list 107 9.7 6.948 7.041 6.948 7.041 init_scf_run 11 5.9 0.000 0.000 6.814 6.814 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.814 6.814 qs_ot_get_derivative 96 11.5 0.002 0.002 6.478 6.479 make_images_data 3998 15.5 0.054 0.055 6.281 6.309 multiply_cannon_multrec 3998 15.5 1.839 1.864 6.200 6.215 hybrid_alltoall_any 3998 16.5 4.558 4.652 6.065 6.093 potential_pw2rs 107 12.3 0.034 0.034 5.991 5.993 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.616 4.799 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.464 4.513 build_core_ppl_forces 11 5.9 4.323 4.426 4.323 4.426 mp_alltoall_z22v 1081 15.6 4.087 4.176 4.087 4.176 dbcsr_mm_accdrv_process 8494 16.1 0.609 0.915 4.013 4.024 wfi_extrapolate 11 7.9 0.001 0.001 3.850 3.850 qs_create_task_list 11 7.9 0.000 0.000 3.712 3.848 generate_qs_task_list 11 8.9 1.560 1.560 3.712 3.847 mp_waitall_1 56411 16.9 3.609 3.750 3.609 3.750 ot_diis_step 96 11.5 0.005 0.005 3.708 3.708 copy_dbcsr_to_fm 147 11.2 0.149 0.158 3.679 3.689 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.596 3.597 apply_single 107 13.6 0.001 0.001 3.595 3.596 transfer_dbcsr_to_fm 11 10.9 0.046 0.064 3.278 3.306 calculate_dm_sparse 107 9.5 0.001 0.001 3.288 3.295 qs_ot_get_p 107 10.4 0.001 0.001 3.247 3.249 jit_kernel_multiply 13 15.9 2.821 3.141 2.821 3.141 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.141 3.141 dbcsr_to_fm_plan_create 11 12.9 2.616 2.753 2.903 2.912 build_kinetic_matrix_low 22 6.9 2.660 2.687 2.768 2.795 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.786 2.789 multiply_cannon_sync_h2d 3998 15.5 2.715 2.729 2.715 2.729 transfer_rs2pw 439 10.6 0.008 0.008 2.519 2.677 qs_ot_get_derivative_taylor 53 13.0 0.003 0.003 2.615 2.615 yz_to_x 546 14.1 0.418 0.420 2.516 2.575 calculate_first_density_matrix 1 7.0 0.000 0.000 2.521 2.521 cp_fm_cholesky_invert 11 10.9 2.500 2.500 2.500 2.500 x_to_yz 535 15.2 0.436 0.439 2.426 2.451 pw_poisson_solve 107 10.3 0.003 0.003 2.432 2.433 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.312 2.313 dbcsr_complete_redistribute 306 12.1 0.803 0.804 2.036 2.301 transfer_rs2pw_140 118 11.5 1.462 1.478 2.108 2.271 build_core_ppl 11 7.9 2.144 2.184 2.144 2.184 build_overlap_matrix_low 22 6.9 2.038 2.045 2.141 2.148 qs_ot_p2m_diag 44 11.0 0.082 0.083 2.124 2.125 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.827 2.096 pw_gpu_fg 546 14.1 2.026 2.050 2.026 2.050 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=97.827, 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=70.715, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.196, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.948, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.558, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.323, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.087, 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 0.048 240.562 240.562 qs_mol_dyn_low 1 2.0 0.004 0.005 239.800 239.803 qs_forces 11 3.9 0.002 0.002 239.747 239.747 qs_energies 11 4.9 0.001 0.001 206.913 206.914 velocity_verlet 10 3.0 0.002 0.002 189.101 189.120 scf_env_do_scf 11 5.9 0.001 0.002 185.219 185.220 scf_env_do_scf_inner_loop 106 6.8 0.006 0.008 161.088 161.088 rebuild_ks_matrix 117 8.5 0.001 0.001 119.829 119.829 qs_ks_build_kohn_sham_matrix 117 9.5 0.025 0.025 119.828 119.828 qs_ks_update_qs_env 120 7.8 0.001 0.001 106.182 106.183 fft_wrap_pw1pw2 2000 12.9 0.044 0.044 69.651 69.670 fft_wrap_pw1pw2_200 1298 14.3 0.008 0.008 66.015 66.022 qs_rho_update_rho_low 117 7.9 0.001 0.001 61.679 61.689 calculate_rho_elec 117 8.9 1.297 1.298 61.679 61.689 qs_vxc_create 117 10.5 0.002 0.002 61.137 61.157 xc_vxc_pw_create 117 11.5 1.526 1.536 61.134 61.154 sum_up_and_integrate 117 10.5 0.005 0.005 44.521 44.581 integrate_v_rspace 117 11.5 0.135 0.136 44.339 44.399 grid_collocate_task_list 117 9.9 41.976 42.100 41.976 42.100 xc_pw_derive 702 13.5 0.009 0.009 38.551 38.557 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.580 10.619 37.181 37.201 xc_rho_set_and_dset_create 117 12.5 0.918 0.919 33.565 33.604 grid_integrate_task_list 117 12.5 33.214 33.283 33.214 33.283 pw_gpu_r3dc1d_3d_ps 947 14.5 9.631 9.712 32.415 32.416 xc_pw_divergence 117 12.5 0.005 0.005 25.657 25.671 init_scf_loop 14 6.8 0.001 0.001 24.081 24.081 mp_alltoall_z22v 2000 16.9 18.816 18.995 18.816 18.995 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 18.538 18.756 dbcsr_multiply_generic 2077 12.5 0.146 0.147 18.534 18.583 density_rs2pw 117 9.9 0.009 0.009 18.375 18.503 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.064 14.064 qs_scf_new_mos 106 7.8 0.001 0.001 13.527 13.531 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.526 13.530 xc_functional_eval 117 13.5 0.001 0.001 12.658 12.682 pbe_lda_eval 117 14.5 12.657 12.680 12.657 12.680 x_to_yz 1053 16.2 2.371 2.378 12.298 12.350 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 12.191 12.191 ot_scf_mini 106 9.8 0.003 0.003 12.109 12.110 potential_pw2rs 117 12.5 0.057 0.057 10.989 10.997 yz_to_x 947 15.5 1.733 1.735 10.622 10.744 multiply_cannon 2077 13.5 0.318 0.328 9.366 9.394 build_core_ppl_forces 11 5.9 9.153 9.387 9.153 9.387 prepare_preconditioner 14 7.8 0.000 0.000 9.237 9.237 make_preconditioner 14 8.8 0.000 0.000 9.237 9.237 init_scf_run 11 5.9 0.000 0.000 9.028 9.028 scf_env_initial_rho_setup 11 6.9 0.000 0.000 9.027 9.028 pw_gpu_sf 1053 16.2 8.375 8.381 8.375 8.381 multiply_cannon_loop 2077 14.5 0.251 0.251 8.312 8.343 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.945 8.013 make_m2s 4154 13.5 0.044 0.044 7.619 7.624 pw_gpu_fg 947 15.5 7.484 7.530 7.484 7.530 make_images 4154 14.5 1.039 1.041 7.429 7.436 ot_mini 106 10.8 0.001 0.001 7.305 7.305 wfi_extrapolate 11 7.9 0.002 0.002 6.966 6.966 build_kinetic_matrix_low 22 6.9 6.405 6.421 6.497 6.513 pw_gpu_ffc 1053 16.2 5.911 5.925 5.911 5.925 build_overlap_matrix_low 22 6.9 5.518 5.521 5.598 5.601 qs_ot_get_derivative 106 11.8 0.002 0.002 4.744 4.745 pw_gpu_cff 947 15.5 4.613 4.617 4.613 4.617 pw_poisson_solve 117 10.5 0.003 0.003 4.577 4.580 transfer_rs2pw 479 10.8 0.009 0.009 4.322 4.529 multiply_cannon_multrec 4154 15.5 1.785 1.795 4.423 4.433 make_full_inverse_cholesky 14 9.8 0.000 0.000 4.254 4.406 make_full_single_inverse 14 9.8 0.002 0.002 4.402 4.402 make_images_data 4154 15.5 0.058 0.059 3.986 3.986 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.864 3.926 pw_derive 1053 13.8 3.845 3.854 3.845 3.854 transfer_rs2pw_200 128 11.7 2.574 2.599 3.601 3.807 hybrid_alltoall_any 4154 16.5 2.761 2.775 3.752 3.753 build_core_ppl 11 7.9 3.493 3.557 3.493 3.557 mp_waitall_1 58635 17.0 3.458 3.510 3.458 3.510 transfer_pw2rs 479 13.4 0.006 0.006 3.075 3.076 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.770 2.770 dbcsr_sym_matrix_vector_mult 1269 12.5 0.038 0.038 2.732 2.733 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.651 2.671 gev_build_subspace 23 11.5 0.010 0.010 2.556 2.556 ot_diis_step 106 11.8 0.005 0.005 2.545 2.545 qs_create_task_list 11 7.9 0.000 0.000 2.521 2.529 generate_qs_task_list 11 8.9 1.409 1.418 2.520 2.529 pw_copy 1755 13.0 2.527 2.528 2.527 2.528 transfer_pw2rs_200 128 14.1 1.572 1.589 2.461 2.461 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.384 2.392 apply_single 120 13.8 0.001 0.001 2.383 2.391 dbcsr_mm_accdrv_process 9444 16.2 0.683 0.813 2.365 2.383 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.351 2.366 2.357 2.372 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.184 2.185 calculate_dm_sparse 117 9.7 0.001 0.001 2.164 2.167 copy_dbcsr_to_fm 143 10.8 0.084 0.084 2.144 2.154 pw_poisson_set 118 11.5 0.004 0.005 1.989 1.992 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.901 1.902 pw_integral_ab_c1d_c1d_gs 117 11.5 1.856 1.858 1.882 1.884 multiply_cannon_sync_h2d 4154 15.5 1.767 1.811 1.767 1.811 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 1.770 1.770 qs_ot_get_p 120 10.5 0.001 0.001 1.757 1.764 dbcsr_to_fm_plan_create 14 12.8 1.463 1.497 1.591 1.591 pw_axpy 1170 12.0 1.515 1.522 1.515 1.522 dbcsr_complete_redistribute 309 11.8 0.551 0.554 1.356 1.510 dbcsr_special_finalize 6231 15.5 0.036 0.036 1.483 1.484 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.470 1.474 mp_sendrecv_dv 479 12.8 1.251 1.438 1.251 1.438 cp_fm_cholesky_invert 14 10.8 1.400 1.400 1.400 1.400 dbcsr_merge_single_wm 4154 16.5 0.135 0.137 1.367 1.368 calculate_rho_core 11 7.9 0.162 0.163 1.289 1.363 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.153 1.304 multiply_cannon_metrocomm1 4154 15.5 0.013 0.013 1.273 1.293 jit_kernel_multiply 11 15.1 1.149 1.257 1.149 1.257 calculate_first_density_matrix 1 7.0 0.000 0.000 1.226 1.226 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.983 0.986 dbcsr_sort_data 4154 17.5 0.946 0.947 0.946 0.947 qs_ot_p2m_diag 19 11.0 0.037 0.037 0.842 0.843 build_core_ppnl_forces 11 5.9 0.826 0.831 0.826 0.831 dbcsr_copy 7924 13.4 0.198 0.198 0.820 0.822 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.820 0.822 grid_create_task_list 11 9.9 0.776 0.786 0.776 0.786 mp_sum_d 3821 11.6 0.488 0.745 0.488 0.745 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.581 0.732 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.716 0.716 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.686 0.686 cp_fm_diag_elpa_base 19 14.0 0.675 0.677 0.685 0.685 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.680 0.685 qs_init_subsys 1 2.0 0.001 0.001 0.673 0.673 cp_fm_cholesky_decompose 28 10.5 0.672 0.673 0.672 0.673 qs_env_setup 1 3.0 0.000 0.000 0.665 0.666 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.665 0.666 pw_env_rebuild 1 5.0 0.000 0.000 0.665 0.665 make_images_pack 4154 15.5 0.638 0.639 0.653 0.653 pw_grid_setup 4 6.0 0.000 0.000 0.638 0.639 dbcsr_dot 1125 12.2 0.566 0.568 0.633 0.638 dbcsr_finalize 4569 14.0 0.061 0.061 0.633 0.633 pw_grid_setup_internal 4 7.0 0.007 0.007 0.627 0.628 cp_fm_uplo_to_full 47 13.4 0.444 0.601 0.444 0.601 dbcsr_copy_into_existing 22 7.9 0.564 0.565 0.564 0.566 transfer_rs2pw_70 117 11.9 0.382 0.385 0.557 0.558 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.555 0.557 acc_transpose_blocks 4154 15.5 0.022 0.023 0.546 0.549 make_basis_sm 14 9.3 0.001 0.001 0.543 0.543 dbcsr_merge_all 4154 15.2 0.180 0.180 0.537 0.537 dbcsr_mm_accdrv_process_sort 9444 17.2 0.533 0.536 0.533 0.536 pw_zero 585 13.0 0.509 0.511 0.509 0.511 pw_grid_sort 4 8.0 0.371 0.372 0.508 0.508 calculate_ecore_overlap 22 5.9 0.001 0.001 0.271 0.501 transfer_pw2rs_70 117 14.5 0.308 0.308 0.477 0.478 mp_alltoall_d11v 1526 13.9 0.467 0.468 0.467 0.468 dbcsr_sort_indices 10944 16.6 0.441 0.441 0.441 0.441 mp_sum_l 6260 13.5 0.361 0.438 0.361 0.438 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.415 0.417 calculate_ptrace_kp 234 9.5 0.001 0.001 0.415 0.416 parallel_gemm_fm_cosma 96 8.9 0.409 0.410 0.409 0.410 compute_matrix_w 11 5.9 0.000 0.000 0.389 0.391 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.389 0.391 ot_scf_init 14 7.8 0.002 0.002 0.385 0.386 reorthogonalize_vectors 10 9.0 0.000 0.000 0.379 0.379 mp_alltoall_i22 504 14.0 0.203 0.357 0.203 0.357 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.223 0.223 0.349 0.349 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.335 0.340 dbcsr_add_d 1879 13.1 0.003 0.003 0.329 0.329 dbcsr_add_anytype 1879 14.1 0.173 0.175 0.325 0.326 distribute_tasks 11 9.9 0.319 0.322 0.319 0.322 setup_rec_index_2d 4154 14.5 0.308 0.309 0.308 0.309 pw_scale 468 12.0 0.285 0.288 0.285 0.288 integrate_v_core_rspace 11 7.9 0.055 0.056 0.282 0.284 multiply_cannon_multrec_finali 2077 16.5 0.005 0.005 0.273 0.276 dbcsr_mm_multrec_finalize 2077 17.5 0.022 0.023 0.269 0.271 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.261 0.262 acc_transpose_blocks_kernels 4154 16.5 0.051 0.052 0.252 0.253 dbcsr_make_untransposed_blocks 2537 13.5 0.238 0.240 0.249 0.252 dbcsr_mm_sched_finalize 2077 18.5 0.242 0.246 0.247 0.251 acc_transpose_blocks_sync 12462 16.5 0.246 0.249 0.246 0.249 build_core_ppnl 11 7.9 0.241 0.242 0.241 0.242 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=240.562, 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=123.31900000000002, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=41.976, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.214, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.816, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=12.657, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.58, 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 0.259 0.263 917.622 917.622 qs_mol_dyn_low 1 2.0 0.004 0.004 915.213 915.215 qs_forces 11 3.9 0.002 0.002 915.163 915.163 qs_energies 11 4.9 0.001 0.002 821.744 821.745 scf_env_do_scf 11 5.9 0.001 0.001 782.272 782.273 velocity_verlet 10 3.0 0.002 0.002 729.367 729.385 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 702.873 702.873 rebuild_ks_matrix 117 8.5 0.001 0.001 629.720 629.721 qs_ks_build_kohn_sham_matrix 117 9.5 0.027 0.027 629.719 629.720 qs_ks_update_qs_env 119 7.8 0.001 0.001 551.725 551.728 fft_wrap_pw1pw2 3053 12.6 0.067 0.068 441.393 441.405 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 423.671 423.687 qs_vxc_create 117 10.5 0.003 0.003 387.441 387.449 xc_vxc_pw_create 117 11.5 4.916 4.919 387.439 387.446 xc_rho_set_and_dset_create 117 12.5 6.179 6.196 255.359 255.464 qs_rho_update_rho_low 117 7.9 0.001 0.001 229.459 229.470 calculate_rho_elec 234 8.9 7.156 7.158 229.457 229.469 pw_gpu_r3dc1d_3d_ps 1532 14.1 126.286 126.432 220.746 220.770 pw_gpu_c1dr3d_3d_ps 1521 15.1 124.353 124.365 220.561 220.596 xc_pw_derive 702 13.5 0.010 0.011 189.678 189.697 sum_up_and_integrate 117 10.5 0.007 0.007 188.444 188.546 integrate_v_rspace 234 11.5 0.272 0.274 187.591 187.695 density_rs2pw 234 9.9 0.020 0.020 167.532 167.928 xc_functional_eval 234 13.5 0.004 0.004 151.386 151.458 libxc_spin_unpolarized_eval 234 14.5 150.930 151.002 151.383 151.454 xc_pw_divergence 117 12.5 0.006 0.006 125.853 125.885 potential_pw2rs 234 12.5 0.282 0.286 99.325 99.342 grid_integrate_task_list 234 12.5 87.993 88.116 87.993 88.116 init_scf_loop 13 6.8 0.001 0.001 79.348 79.349 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 78.418 78.420 mp_alltoall_z22v 3053 16.6 74.411 74.520 74.411 74.520 grid_collocate_task_list 234 9.9 54.632 55.015 54.632 55.015 yz_to_x 1532 15.1 7.630 7.668 45.876 46.006 x_to_yz 1521 16.1 8.806 8.821 44.972 45.003 transfer_rs2pw 947 10.9 0.019 0.019 36.510 36.958 transfer_rs2pw_400 245 11.8 26.150 26.203 32.011 32.448 pw_gpu_sf 1521 16.1 31.103 31.147 31.103 31.147 pw_gpu_fg 1532 15.1 30.933 30.962 30.933 30.962 transfer_pw2rs 947 13.5 0.015 0.015 29.966 29.968 transfer_pw2rs_400 245 14.3 21.345 21.444 26.692 26.701 init_scf_run 11 5.9 0.000 0.000 24.882 24.882 scf_env_initial_rho_setup 11 6.9 0.000 0.001 24.881 24.881 wfi_extrapolate 11 7.9 0.002 0.002 21.252 21.252 pw_gpu_ffc 1521 16.1 20.107 20.136 20.107 20.136 dbcsr_multiply_generic 2139 12.6 0.148 0.150 18.855 18.959 pw_gpu_cff 1532 15.1 17.495 17.515 17.495 17.515 pw_poisson_solve 117 10.5 0.003 0.004 17.372 17.375 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 14.815 14.989 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 14.099 14.099 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 13.945 13.967 qs_scf_new_mos 106 7.8 0.001 0.001 13.670 13.670 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.669 13.669 ot_scf_mini 106 9.8 0.003 0.003 12.250 12.253 pw_derive 1053 13.8 11.891 11.907 11.891 11.907 multiply_cannon 2139 13.6 0.318 0.323 9.402 9.409 mp_waitall_1 60839 17.0 8.906 8.965 8.906 8.965 prepare_preconditioner 13 7.8 0.000 0.000 8.767 8.768 make_preconditioner 13 8.8 0.000 0.000 8.767 8.768 pw_copy 2223 13.1 8.751 8.762 8.751 8.762 pw_integral_ab_c1d_c1d_gs 117 11.5 8.395 8.463 8.742 8.743 multiply_cannon_loop 2139 14.6 0.256 0.256 8.355 8.356 mp_sendrecv_dv 947 12.9 7.100 7.600 7.100 7.600 make_m2s 4278 13.6 0.045 0.045 7.575 7.578 make_images 4278 14.6 1.043 1.051 7.384 7.388 ot_mini 106 10.8 0.001 0.001 7.343 7.344 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.199 7.225 build_core_ppl_forces 11 5.9 6.657 6.829 6.657 6.829 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.548 6.602 pw_poisson_set 118 11.5 0.006 0.006 6.410 6.413 pw_axpy 1638 11.7 5.870 5.887 5.870 5.887 build_kinetic_matrix_low 22 6.9 5.469 5.476 5.555 5.561 calculate_rho_core 11 7.9 0.443 0.444 5.084 5.139 build_overlap_matrix_low 22 6.9 4.796 4.804 4.871 4.880 qs_ot_get_derivative 106 11.8 0.002 0.002 4.796 4.797 multiply_cannon_multrec 4278 15.6 1.800 1.804 4.393 4.399 make_full_inverse_cholesky 13 9.8 0.000 0.000 4.073 4.212 make_full_single_inverse 13 9.8 0.002 0.002 4.139 4.139 make_images_data 4278 15.6 0.057 0.057 3.935 3.940 transfer_rs2pw_140 234 11.9 2.791 2.791 3.788 3.810 hybrid_alltoall_any 4278 16.6 2.718 2.732 3.705 3.711 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.830 2.856 build_core_ppl 11 7.9 2.701 2.752 2.701 2.752 transfer_pw2rs_140 234 14.5 1.666 1.671 2.641 2.652 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.629 2.630 dbcsr_sym_matrix_vector_mult 1206 12.5 0.036 0.036 2.592 2.594 ot_diis_step 106 11.8 0.006 0.006 2.531 2.531 gev_build_subspace 22 11.5 0.010 0.010 2.432 2.432 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.344 2.346 apply_single 119 13.8 0.001 0.001 2.343 2.346 dbcsr_mm_accdrv_process 9536 16.3 0.476 0.629 2.325 2.331 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.299 2.299 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.223 2.238 2.229 2.243 calculate_dm_sparse 117 9.7 0.001 0.001 2.156 2.159 copy_dbcsr_to_fm 138 10.8 0.081 0.082 2.147 2.154 pw_zero 702 12.6 2.076 2.081 2.076 2.081 qs_init_subsys 1 2.0 0.001 0.001 2.052 2.052 qs_env_setup 1 3.0 0.000 0.000 2.043 2.044 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.043 2.044 pw_env_rebuild 1 5.0 0.000 0.000 2.043 2.044 pw_grid_setup 4 6.0 0.000 0.000 1.977 1.978 pw_grid_setup_internal 4 7.0 0.021 0.021 1.943 1.944 qs_create_task_list 11 7.9 0.000 0.000 1.880 1.910 generate_qs_task_list 11 8.9 0.945 0.952 1.879 1.910 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.855 1.856 multiply_cannon_sync_h2d 4278 15.6 1.810 1.846 1.810 1.846 qs_ot_get_p 119 10.6 0.001 0.001 1.833 1.835 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.785 1.787 pw_grid_sort 4 8.0 1.182 1.184 1.606 1.608 dbcsr_to_fm_plan_create 13 12.8 1.469 1.507 1.599 1.607 dbcsr_special_finalize 6417 15.6 0.036 0.036 1.478 1.479 jit_kernel_multiply 13 15.1 1.311 1.456 1.311 1.456 dbcsr_complete_redistribute 299 11.7 0.551 0.552 1.316 1.453 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.437 1.437 mp_sum_d 3883 11.6 1.104 1.427 1.104 1.427 dbcsr_merge_single_wm 4278 16.6 0.134 0.136 1.361 1.361 multiply_cannon_metrocomm1 4278 15.6 0.013 0.013 1.295 1.340 integrate_v_core_rspace 11 7.9 0.121 0.123 1.331 1.333 cp_fm_cholesky_invert 13 10.8 1.280 1.280 1.280 1.280 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.117 1.257 calculate_first_density_matrix 1 7.0 0.000 0.000 1.204 1.204 pw_scale 585 11.9 1.122 1.127 1.122 1.127 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.989 0.990 dbcsr_sort_data 4278 17.6 0.943 0.945 0.943 0.945 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=917.622, 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=353.649, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=150.93, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=126.286, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=124.353, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=87.993, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=74.411, yerr=0.0 Running ZnO.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/ZnO_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.024 0.026 92.873 92.873 qs_energies 1 2.0 0.001 0.001 91.351 91.351 scf_env_do_scf 1 3.0 0.000 0.000 90.287 90.287 scf_env_do_scf_inner_loop 10 4.0 0.005 0.005 90.287 90.287 qs_scf_new_mos_kp 10 5.0 0.000 0.000 87.752 87.826 do_general_diag_kp 10 6.0 35.254 35.337 87.751 87.826 cp_cfm_geeig_local 14985 7.0 32.606 32.959 32.606 32.959 kpoint_density_transform 10 7.0 0.014 0.014 18.135 18.142 kpoint_density_transform_regul 10 8.0 0.162 0.165 18.108 18.108 kp_density_fft 10 9.0 2.061 2.066 14.326 14.327 k_grid_to_cell_fft 910 10.0 2.896 2.931 10.106 10.161 fft3d_s 28881 11.0 7.184 7.202 7.211 7.230 mp_alltoall_z11v 910 10.0 2.159 2.218 2.159 2.218 qs_ks_update_qs_env 10 5.0 0.000 0.000 1.882 1.957 copy_fm_to_dbcsr 8860 9.0 0.053 0.053 1.900 1.917 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="ZnO", label="ZnO", y=92.873, yerr=0.0 Plot: name="ZnO_timings_6cpu_1gpu", title="Timings of ZnO with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="rest", label="rest", y=12.774000000000001, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="do_general_diag_kp", label="do_general_diag_kp", y=35.254, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="cp_cfm_geeig_local", label="cp_cfm_geeig_local", y=32.606, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="fft3d_s", label="fft3d_s", y=7.184, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="k_grid_to_cell_fft", label="k_grid_to_cell_fft", y=2.896, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="mp_alltoall_z11v", label="mp_alltoall_z11v", y=2.159, 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 0.024 101.879 101.879 qs_energies 1 2.0 0.000 0.000 101.521 101.526 mp2_main 1 3.0 0.000 0.000 94.695 94.700 mp2_gpw_main 1 4.0 0.000 0.000 92.872 92.876 rpa_ri_compute_en 1 5.0 0.000 0.000 86.528 86.532 rpa_num_int 1 6.0 0.001 0.001 86.519 86.523 compute_mat_P_omega 1 7.0 0.002 0.003 68.194 68.196 dbt_total 2336 9.6 0.021 0.021 68.156 68.156 compute_mat_P_omega_contract 10 8.0 5.658 5.663 67.881 67.888 dbt_contract 787 11.0 0.047 0.047 45.070 45.072 dbt_tas_total 1149 12.2 0.143 0.145 34.484 34.485 dbt_tas_multiply 807 12.1 0.003 0.003 33.763 33.765 dbt_tas_dbm 807 14.1 0.006 0.006 25.977 25.977 dbm_multiply 807 16.1 25.290 25.549 25.290 25.549 compute_mat_P_omega_calc_M_occ 250 9.0 5.668 5.669 24.054 24.054 dbt_copy 1107 10.7 0.066 0.067 23.539 23.704 dbt_tas_mm_1N 524 15.1 0.003 0.003 16.806 16.976 dbt_reshape 594 11.8 7.108 7.141 15.474 15.544 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 14.591 14.591 compute_QP_energies 1 7.0 0.000 0.000 12.304 12.304 compute_self_energy_cubic_gw 1 8.0 0.131 0.134 12.304 12.304 dbt_tas_reserve_blocks_index 3266 14.3 0.727 0.732 10.497 10.837 dbm_reserve_blocks 3634 15.3 10.061 10.409 10.061 10.409 dbt_crop 1042 12.0 6.917 7.067 9.209 9.387 dbt_reserve_blocks_index 2347 13.0 0.336 0.338 8.753 8.963 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.917 8.917 dbt_reserve_blocks_index_array 2289 12.1 0.012 0.012 8.549 8.781 dbt_tas_mm_2 251 15.0 0.003 0.003 7.590 7.590 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 6.333 6.333 scf_env_do_scf 1 3.0 0.000 0.000 6.246 6.246 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.245 6.246 contract_cubic_gw 21 9.0 0.000 0.000 5.909 5.909 exchange_matrix_buffers 595 12.8 2.644 2.660 5.779 5.790 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.021 5.035 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 4.975 4.999 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.865 4.912 multiply_cannon 30 9.1 0.012 0.016 4.661 4.706 multiply_cannon_loop 30 10.1 0.005 0.005 4.604 4.648 dbt_tas_copy 511 11.5 2.534 2.596 4.433 4.617 multiply_cannon_multrec 60 11.1 0.288 0.288 4.019 4.030 dbcsr_mm_accdrv_process 328 12.3 0.023 0.024 3.422 3.428 jit_kernel_multiply 17 11.6 3.391 3.398 3.391 3.398 qs_scf_new_mos 17 5.0 0.000 0.000 3.301 3.338 mp_waitall_1 1493 13.0 3.250 3.282 3.250 3.282 trace_sigma_gw 21 9.0 0.391 0.401 2.683 2.683 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.251 0.255 2.481 2.639 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.541 2.549 build_3c_integrals 5 6.0 1.591 1.626 2.263 2.421 convert_to_new_pgrid 2421 14.1 0.035 0.036 2.404 2.418 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.409 2.410 dbm_copy 1614 15.1 2.368 2.382 2.368 2.382 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.375 2.376 rebuild_ks_matrix 17 6.0 0.000 0.000 2.370 2.371 dbt_split_copyback 70 10.6 0.941 0.962 2.279 2.306 compute_W_cubic_GW 10 7.0 0.001 0.001 2.125 2.129 dbt_tas_reserve_blocks_templat 551 12.6 0.069 0.070 1.957 2.082 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=101.879, yerr=0.0 Plot: name="GW_PBE_4benzene_timings_6cpu_1gpu", title="Timings of GW_PBE_4benzene with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="rest", label="rest", y=46.83500000000001, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=25.29, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.061, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=7.108, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.917, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="compute_mat_P_omega_calc_M_occ", label="compute_mat_P_omega_calc_M_occ", y=5.668, yerr=0.0 Running RI-HFX_H2O-32.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-HFX_H2O-32_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.026 207.569 207.569 qs_forces 1 2.0 0.000 0.000 207.077 207.077 rebuild_ks_matrix 7 6.6 0.000 0.000 202.797 202.797 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 202.797 202.797 hfx_ks_matrix 7 8.6 0.000 0.000 198.969 198.978 dbt_total 849 11.0 0.009 0.009 147.214 147.214 hfx_ri_update_ks 7 9.6 0.000 0.000 111.984 111.984 hfx_ri_update_ks_Pmat 7 10.6 23.672 23.681 111.980 111.980 qs_energies 1 3.0 0.000 0.000 106.881 106.882 scf_env_do_scf 1 4.0 0.000 0.000 104.796 104.796 qs_ks_update_qs_env 8 6.0 0.000 0.000 102.650 102.651 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 100.151 100.151 hfx_ri_update_forces 1 7.0 1.185 1.191 86.983 86.991 dbt_contract 207 12.4 0.052 0.052 85.349 85.350 dbt_tas_total 369 13.4 0.082 0.082 70.295 70.295 dbt_tas_multiply 216 13.5 0.001 0.001 67.184 67.184 dbt_copy 423 11.8 0.045 0.046 56.667 56.910 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 56.526 56.526 dbt_tas_dbm 216 15.5 0.002 0.002 52.000 52.000 hfx_ri_forces_Pmat_3c 1 8.0 3.438 3.451 51.147 51.163 dbm_multiply 216 17.5 48.982 49.296 48.982 49.296 init_scf_loop 2 5.0 0.000 0.000 48.269 48.269 dbt_reshape 175 13.2 19.533 19.599 42.536 42.911 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 31.255 31.256 precalc_derivatives 1 8.0 2.005 2.012 29.442 29.442 dbt_tas_mm_2 91 16.5 0.001 0.001 21.289 21.289 dbt_tas_reserve_blocks_index 1323 15.4 1.896 1.911 19.013 19.037 dbt_crop 372 13.7 13.961 14.004 17.981 17.985 dbm_reserve_blocks 1491 16.3 17.786 17.793 17.786 17.793 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 17.157 17.157 exchange_matrix_buffers 175 14.2 10.428 10.511 16.972 17.030 dbt_tas_mm_3T 77 17.1 0.001 0.001 16.299 16.644 build_3c_derivatives 3 9.0 2.752 2.774 15.907 15.909 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 15.477 15.477 dbt_reserve_blocks_index 889 14.5 0.661 0.666 15.258 15.438 dbt_reserve_blocks_index_array 859 13.5 0.008 0.008 14.956 15.137 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 15.004 15.004 dbt_tas_mm_3N 37 15.4 0.000 0.000 12.019 12.147 dbt_tas_copy 248 12.5 4.441 4.459 8.604 8.779 mp_sync 2901 12.8 6.761 6.829 6.761 6.829 mp_waitall_1 4680 15.2 6.673 6.695 6.673 6.695 dbt_tas_replicate 168 15.1 2.569 2.645 5.865 5.903 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.649 5.649 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.893 4.894 dbt_tas_communicate_buffer 336 16.2 0.006 0.006 4.634 4.643 mp_waitall_2 672 17.2 4.623 4.631 4.623 4.631 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.807 1.823 4.529 4.546 dbt_tas_reserve_blocks_templat 266 13.6 0.114 0.114 4.226 4.380 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=207.569, 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=83.63499999999999, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=48.982, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=23.672, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=19.533, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=17.786, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=13.961, yerr=0.0 Running RI-MP2_ammonia.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-MP2_ammonia_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.014 105.352 105.352 qs_energies 1 2.0 0.000 0.000 105.140 105.140 mp2_main 1 3.0 0.000 0.000 97.697 97.697 mp2_gpw_main 1 4.0 0.001 0.001 97.189 97.189 mp2_ri_gpw_compute_in 1 5.0 0.593 0.593 51.906 51.916 mp2_ri_gpw_compute_en 1 5.0 0.109 0.113 45.218 45.228 mp2_ri_gpw_compute_in_loop 1 6.0 0.015 0.015 43.179 43.190 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.828 12.833 42.413 42.415 dbcsr_multiply_generic 2666 8.0 0.165 0.168 23.425 23.672 ao_to_mo_and_store_B_mult_1 1328 7.0 0.015 0.016 22.416 22.662 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.781 0.785 16.787 16.845 local_gemm 1040 8.0 16.006 16.068 16.006 16.068 mp2_eri_3c_integrate_gpw 1328 7.0 0.019 0.020 15.676 15.946 make_m2s 5332 9.0 0.060 0.061 13.383 13.498 make_images 5332 10.0 2.341 2.366 13.182 13.301 multiply_cannon 2666 9.0 0.431 0.434 9.337 9.695 make_images_data 5332 11.0 0.076 0.078 9.100 9.240 hybrid_alltoall_any 5332 12.0 8.888 9.031 8.915 9.057 multiply_cannon_loop 2666 10.0 0.209 0.209 8.122 8.468 get_2c_integrals 1 6.0 0.005 0.005 8.126 8.132 fft_wrap_pw1pw2 26668 10.4 0.155 0.155 7.732 7.999 compute_2c_integrals 1 7.0 0.008 0.008 7.506 7.507 collocate_function 1328 8.0 5.314 5.366 7.288 7.487 integrate_v_rspace 1338 8.0 0.613 0.620 7.334 7.397 compute_2c_integrals_loop_lm 1 8.0 0.024 0.024 7.280 7.313 mp2_eri_2c_integrate_gpw 1 9.0 2.285 2.303 7.257 7.290 scf_env_do_scf 1 3.0 0.000 0.000 6.462 6.463 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.462 6.463 mp2_ri_gpw_compute_en_comm 221 7.0 1.084 1.092 6.110 6.279 mp2_ri_gpw_compute_en_ener 1040 7.0 5.543 5.652 5.543 5.652 grid_integrate_task_list 1338 9.0 5.369 5.412 5.369 5.412 multiply_cannon_multrec 2676 11.0 2.114 2.597 4.371 4.876 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.300 3.301 4.826 4.862 qs_scf_new_mos 10 5.0 0.000 0.000 4.773 4.782 fft_wrap_pw1pw2_20 10647 11.4 0.023 0.024 4.398 4.647 mp_sendrecv_dm3 442 8.0 3.932 4.094 3.932 4.094 pw_gpu_r3dc1d_3d 13282 12.2 3.763 4.018 3.763 4.018 eigensolver 11 5.8 0.001 0.002 3.541 3.545 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.811 2.811 cp_fm_diag_elpa_base 11 7.8 2.719 2.739 2.809 2.809 potential_pw2rs 2666 10.0 0.107 0.110 2.759 2.796 pw_gpu_c1dr3d_3d 13280 12.7 2.680 2.692 2.680 2.692 collocate_single_gaussian 1328 10.0 0.107 0.110 2.361 2.398 replicate_iaK_2intgroup 1 6.0 2.237 2.242 2.378 2.384 fft_wrap_pw1pw2_10 15957 11.5 0.022 0.022 2.359 2.376 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.252 2.272 fill_local_i_aL 884 7.5 2.238 2.240 2.238 2.240 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=105.352, yerr=0.0 Plot: name="RI-MP2_ammonia_timings_6cpu_1gpu", title="Timings of RI-MP2_ammonia with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="rest", label="rest", y=56.718, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=16.006, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="mp2_ri_gpw_compute_en_RI_loop", label="mp2_ri_gpw_compute_en_RI_loop", y=12.828, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.888, 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=5.543, 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 0.085 0.087 183.568 183.568 qs_energies 1 2.0 0.000 0.000 182.409 182.409 scf_env_do_scf 1 3.0 0.000 0.000 167.999 167.999 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 167.999 167.999 qs_ks_update_qs_env 15 5.0 0.000 0.000 85.667 85.728 rebuild_ks_matrix 15 6.0 0.000 0.000 85.540 85.601 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 85.540 85.601 fft_wrap_pw1pw2 1071 10.6 0.028 0.028 55.119 55.120 qs_scf_new_mos 15 5.0 0.001 0.001 52.357 52.455 eigensolver 15 6.0 0.002 0.002 47.198 47.275 qs_vxc_create 15 8.0 0.103 0.132 42.361 42.384 sum_up_and_integrate 15 8.0 0.001 0.001 41.683 41.766 integrate_v_rspace 15 9.0 0.031 0.031 41.658 41.741 grid_integrate_task_list 15 10.0 34.002 34.063 34.002 34.063 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.668 29.668 calculate_rho_elec 16 6.0 0.192 0.192 29.668 29.668 cp_fm_diag_elpa 15 7.0 0.000 0.000 28.821 28.827 cp_fm_diag_elpa_base 15 8.0 26.997 27.571 28.815 28.815 pw_gpu_c1dr3d_3d_ps 555 12.7 5.672 5.709 27.800 27.850 calculate_vxc_nlvdw 15 9.0 1.118 1.133 27.537 27.546 fft_wrap_pw1pw2_150 735 11.9 0.005 0.005 27.462 27.495 pw_gpu_r3dc1d_3d_ps 516 12.6 5.642 6.181 27.285 27.335 grid_collocate_task_list 16 7.0 17.363 17.416 17.363 17.416 cp_fm_cholesky_restore 45 7.0 16.469 17.190 16.469 17.190 fft_wrap_pw1pw2_200 212 11.3 0.001 0.001 14.620 14.704 vdW_theta_forward 15 10.0 0.607 0.611 12.250 12.260 density_rs2pw 16 7.0 0.002 0.002 12.099 12.165 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.737 10.737 mp_alltoall_z22v 1071 14.6 9.771 10.431 9.771 10.431 vdW_theta_inverse 15 10.0 0.425 0.426 9.808 9.815 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 9.368 9.382 pw_gpu_ffc 555 13.7 9.234 9.259 9.234 9.259 pw_gpu_cff 516 13.6 8.989 9.033 8.989 9.033 xc_vxc_pw_create 15 9.0 0.191 0.192 7.921 7.922 potential_pw2rs 15 10.0 0.007 0.007 7.625 7.647 pw_gpu_sf 555 13.7 6.948 6.960 6.948 6.960 pw_gpu_fg 516 13.6 6.905 6.905 6.905 6.905 yz_to_x 516 13.6 0.878 0.881 5.692 6.227 x_to_yz 555 13.7 0.955 0.957 5.911 6.036 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.907 5.908 build_core_ppnl 1 5.0 5.133 5.141 5.133 5.141 prepare_nlvdw_density 15 9.0 0.074 0.075 5.118 5.126 xc_pw_derive 90 11.0 0.001 0.001 5.023 5.027 cp_fm_uplo_to_full 30 8.0 3.724 4.938 3.724 4.938 xc_rho_set_and_dset_create 15 10.0 0.128 0.132 4.338 4.346 fft_wrap_pw1pw2_70 31 10.5 0.000 0.000 3.888 3.935 calculate_dm_sparse 15 6.0 0.018 0.018 3.691 3.741 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=183.568, 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=78.96600000000001, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.002, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=26.997, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.363, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=16.469, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=9.771, 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 2.027 2.032 165.330 165.330 qs_energies 1 2.0 0.000 0.000 163.203 163.205 ls_scf 1 3.0 0.000 0.000 155.577 155.579 ls_scf_main 1 4.0 0.000 0.001 143.814 143.814 density_matrix_trs4 5 5.0 0.003 0.003 114.258 114.272 dbcsr_multiply_generic 95 6.2 0.166 0.167 100.888 100.897 multiply_cannon 95 7.2 1.882 1.926 71.544 71.619 multiply_cannon_loop 95 8.2 0.174 0.174 59.715 59.797 multiply_cannon_multrec 190 9.2 46.044 46.132 51.473 51.541 ls_scf_dm_to_ks 5 5.0 0.000 0.000 27.553 27.561 make_m2s 190 7.2 0.015 0.015 24.610 24.625 make_images 190 8.2 5.591 5.782 24.027 24.045 matrix_ls_to_qs 5 6.0 0.000 0.000 18.603 18.676 dbcsr_complete_redistribute 11 7.5 11.302 11.311 15.822 15.826 matrix_decluster 5 7.0 0.000 0.000 14.410 14.413 arnoldi_extremal 6 6.2 0.000 0.000 12.439 12.442 arnoldi_normal_ev 6 7.2 0.005 0.005 12.438 12.442 build_subspace 12 8.2 0.033 0.033 12.187 12.188 dbcsr_matrix_vector_mult 310 9.0 0.080 0.081 11.000 11.095 qs_ks_update_qs_env 6 6.2 0.000 0.000 10.753 10.817 dbcsr_matrix_vector_mult_local 310 10.0 10.456 10.552 10.460 10.556 rebuild_ks_matrix 6 7.2 0.000 0.000 10.505 10.508 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.505 10.508 build_dftb_coulomb 6 9.2 0.881 0.888 10.187 10.190 ls_scf_init_scf 1 4.0 0.000 0.000 9.968 9.968 make_images_data 190 9.2 0.006 0.006 9.831 9.964 hybrid_alltoall_any 201 10.0 6.508 6.528 9.437 9.578 tb_ewald_overlap 6 10.2 9.039 9.070 9.039 9.070 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.120 8.128 dbcsr_finalize 277 7.6 0.093 0.096 7.893 8.106 calculate_norms 380 9.2 7.645 7.662 7.645 7.662 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.563 7.563 dbcsr_merge_all 247 8.6 1.649 1.858 7.262 7.482 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 7.378 7.382 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.917 6.975 build_neighbor_lists_sab_tbe 1 5.0 6.730 6.788 6.730 6.788 setup_rec_index_2d 190 8.2 5.344 5.393 5.344 5.393 dbcsr_copy 443 8.0 0.893 0.934 5.098 5.132 dbcsr_special_finalize 285 9.2 0.005 0.005 4.946 4.955 dbcsr_add_d 130 6.0 0.001 0.001 4.585 4.789 dbcsr_add_anytype 130 7.0 1.870 1.871 4.585 4.788 dbcsr_sort_indices 643 10.1 4.759 4.769 4.759 4.769 dbcsr_data_new 3509 9.3 4.414 4.491 4.414 4.491 dbcsr_mm_accdrv_process 8119 10.0 0.425 0.496 4.349 4.382 dbcsr_copy_into_existing 5 8.0 4.193 4.268 4.193 4.268 dbcsr_mm_accdrv_process_sort 8119 11.0 3.867 3.885 3.867 3.885 tree_to_linear_d 11 10.5 3.620 3.635 3.620 3.635 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.550 3.569 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.549 3.568 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.518 3.538 dbcsr_mm_accdrv_init 95 11.2 0.366 0.417 3.518 3.537 mp_waitall_1 2666 10.6 3.297 3.452 3.297 3.452 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=165.33, 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=80.84400000000002, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=46.044, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=11.302, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=10.456, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.039, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.645, yerr=0.0 Running dbcsr.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/dbcsr_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.005 0.006 50.643 50.643 lib_test 1 2.0 0.000 0.000 50.632 50.635 dbcsr_run_tests 3 3.0 0.000 0.001 50.632 50.634 test_multiplies_multiproc 3 4.0 0.001 0.001 39.040 39.114 dbcsr_multiply_generic 9 5.0 0.002 0.002 30.200 30.203 multiply_cannon 9 6.0 0.211 0.231 20.124 20.312 multiply_cannon_loop 9 7.0 0.003 0.003 18.638 18.690 multiply_cannon_multrec 18 8.0 9.953 10.094 17.384 17.429 dbcsr_make_random_matrix 9 4.0 8.116 8.191 11.450 11.522 dbcsr_finalize 27 5.7 0.001 0.001 7.675 7.689 dbcsr_merge_all 18 6.5 3.855 3.865 7.560 7.573 dbcsr_mm_accdrv_process 8199 9.0 1.421 1.695 7.200 7.299 dbcsr_redistribute 9 5.0 3.691 3.717 6.175 6.184 make_m2s 18 6.0 0.001 0.001 5.271 5.277 make_images 18 7.0 0.381 0.393 5.235 5.239 dbcsr_mm_accdrv_process_sort 8199 10.0 4.949 4.954 4.949 4.954 make_images_data 18 8.0 0.001 0.001 3.101 3.104 hybrid_alltoall_any 18 9.0 2.563 2.568 3.059 3.063 mp_alltoall_d11v 27 6.0 2.199 2.203 2.199 2.203 tree_to_linear_d 9 7.0 1.900 1.903 1.900 1.903 dbcsr_data_copy_aa2 18 7.5 1.662 1.663 1.662 1.663 dbcsr_data_release 507 7.7 1.472 1.474 1.472 1.474 jit_kernel_multiply 6 10.0 0.830 1.197 0.830 1.197 dbcsr_checksum 6 5.0 1.060 1.061 1.070 1.070 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=50.643, 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=20.079, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.953, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=8.116, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.949, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.855, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.691, 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 0.045 214.953 214.953 qs_mol_dyn_low 1 2.0 0.004 0.004 213.319 213.357 qs_forces 6 3.8 0.001 0.001 131.075 131.075 qs_energies 6 4.8 0.001 0.001 123.457 123.457 scf_env_do_scf 6 5.8 0.000 0.000 116.249 116.249 scf_env_do_scf_inner_loop 113 6.2 0.005 0.008 108.869 108.870 velocity_verlet 5 3.0 0.003 0.003 104.163 104.222 rebuild_ks_matrix 119 8.1 0.001 0.001 89.768 89.768 qs_ks_build_kohn_sham_matrix 119 9.1 0.025 0.025 89.767 89.768 qs_ks_update_qs_env 119 7.3 0.001 0.001 84.669 84.669 fft_wrap_pw1pw2 2059 12.4 0.041 0.043 70.518 70.525 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 67.616 67.666 qs_vxc_create 119 10.1 0.002 0.002 56.785 56.785 xc_vxc_pw_create 119 11.1 1.607 1.616 56.783 56.783 qmmm_el_coupling 6 3.8 0.000 0.000 44.164 44.165 qmmm_elec_with_gaussian 6 4.8 0.037 0.037 44.158 44.159 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 42.328 42.504 xc_pw_derive 714 13.1 0.009 0.009 39.349 39.359 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.470 10.553 37.820 37.844 qmmm_elec_gaussian_low_G 6 6.8 37.231 37.442 37.231 37.442 qmmm_forces 6 3.8 0.001 0.001 35.023 35.023 qmmm_forces_with_gaussian 6 4.8 0.050 0.050 34.475 34.476 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 32.902 32.904 pw_gpu_r3dc1d_3d_ps 964 14.0 9.562 9.624 32.644 32.662 xc_rho_set_and_dset_create 119 12.1 2.558 2.575 28.484 28.516 qmmm_forces_gaussian_low_G 6 6.8 27.317 27.377 27.317 27.377 xc_pw_divergence 119 12.1 0.005 0.005 26.287 26.320 qs_rho_update_rho_low 119 7.3 0.001 0.001 23.713 23.947 calculate_rho_elec 119 8.3 1.179 1.180 23.712 23.947 mp_alltoall_z22v 2059 16.4 18.387 18.444 18.387 18.444 density_rs2pw 119 9.3 0.008 0.008 17.337 17.525 sum_up_and_integrate 119 10.1 0.004 0.004 16.408 16.412 integrate_v_rspace 119 11.1 0.019 0.019 16.222 16.228 x_to_yz 1095 15.8 2.234 2.257 12.161 12.165 dbcsr_multiply_generic 2616 12.3 0.106 0.106 11.561 11.741 potential_pw2rs 119 12.1 0.034 0.034 10.473 10.474 yz_to_x 964 15.0 1.732 1.739 10.192 10.228 multiply_cannon 2616 13.3 0.238 0.242 9.861 10.108 multiply_cannon_loop 2616 14.3 0.269 0.270 9.338 9.582 qs_ks_ddapc 119 10.1 0.002 0.002 9.401 9.416 pw_gpu_sf 1095 15.8 8.552 8.573 8.552 8.573 pw_gpu_fg 964 15.0 7.896 8.015 7.896 8.015 init_scf_loop 6 6.8 0.000 0.000 7.377 7.377 qs_scf_new_mos 113 7.2 0.001 0.001 7.264 7.264 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.263 7.264 multiply_cannon_multrec 5232 15.3 3.199 3.254 6.871 6.991 ot_scf_mini 113 9.2 0.002 0.002 6.970 6.970 pw_gpu_ffc 1095 15.8 6.621 6.664 6.621 6.664 grid_integrate_task_list 119 12.1 5.729 5.736 5.729 5.736 xc_functional_eval 238 13.1 0.003 0.003 5.634 5.649 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.585 5.643 qmmm_forces_with_gaussian_LG 6 7.8 5.585 5.642 5.585 5.642 grid_collocate_task_list 119 9.3 5.161 5.189 5.161 5.189 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.134 5.134 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 5.096 5.130 qmmm_elec_with_gaussian_LG 6 7.8 5.096 5.130 5.096 5.130 pw_gpu_cff 964 15.0 4.926 4.931 4.926 4.931 ot_mini 113 10.2 0.001 0.001 4.816 4.817 pw_poisson_solve 125 9.9 0.003 0.003 4.734 4.748 init_scf_run 6 5.8 0.000 0.000 4.720 4.720 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.719 4.719 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=214.953, 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=111.986, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=37.231, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=27.317, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.387, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.47, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.562, yerr=0.0 Summary: Performance test took 41 minutes. Status: OK ---> Removed intermediate container 87ff83e6d66f ---> 3595c3571706 Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 2c79aa2696f5 ---> Removed intermediate container 2c79aa2696f5 ---> aa0c65b85f57 Step 47/47 : ENTRYPOINT [] ---> Running in 1cf6800c015d ---> Removed intermediate container 1cf6800c015d ---> e11a4481b929 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built e11a4481b929 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: 2026-10-14 01:12:34+00:00