StartDate: 2026-10-15 00:07:06+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 9ccafdad856c96713386a3d88bc49af167d33ea1 CommitTime: 2026-10-14 22:23:37 +0200 CommitAuthor: Dynamics of Condensed Matter CommitSubject: Enable Chargemol WFX export with OT (#6276) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=9ccafdad856c96713386a3d88bc49af167d33ea1 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 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 2cd52cbb1ebe: Waiting 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 6cb9b761b877: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 02cb0e091e33: Download complete 9c3d619183d2: Verifying Checksum 9c3d619183d2: Download complete 7f7602a82106: Download complete 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 ---> 2753fcf0c8eb Step 35/47 : COPY ./data ./data ---> 4ebb916e356d Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> ae0915d0a9c7 Step 37/47 : COPY ./cmake ./cmake ---> 4488ecec19e0 Step 38/47 : COPY ./CMakeLists.txt . ---> 7f4f746c44b4 Step 39/47 : COPY ./CMakePresets.json . ---> 5fb708f7a63a Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 71833c47b1b5 Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 622e30cc2d04 ==================== 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 (13.5s) -- Generating done (0.9s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 622e30cc2d04 ---> 448fd0bbbab8 Step 42/47 : COPY ./benchmarks ./benchmarks ---> dabce1b2073b Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> 1088e0ea550b Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> b134f532e7eb Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 454a0ec7745e ============== 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 0.030 0.030 103.287 103.287 qs_mol_dyn_low 1 2.0 0.004 0.004 102.846 102.848 qs_forces 11 3.9 0.002 0.003 102.793 102.793 qs_energies 11 4.9 0.002 0.002 91.111 91.112 scf_env_do_scf 11 5.9 0.001 0.001 75.414 75.414 velocity_verlet 10 3.0 0.002 0.002 63.920 63.938 scf_env_do_scf_inner_loop 108 6.5 0.006 0.008 63.707 63.707 rebuild_ks_matrix 119 8.3 0.001 0.001 27.593 27.594 qs_ks_build_kohn_sham_matrix 119 9.3 0.026 0.026 27.592 27.593 dbcsr_multiply_generic 2319 12.5 0.151 0.151 26.132 26.226 qs_ks_update_qs_env 119 7.6 0.001 0.001 25.089 25.090 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.425 22.447 calculate_rho_elec 119 8.7 0.882 0.886 22.424 22.446 qs_scf_new_mos 108 7.5 0.001 0.001 21.217 21.225 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.216 21.225 ot_scf_mini 108 9.5 0.003 0.003 19.245 19.246 fft_wrap_pw1pw2 1201 11.6 0.022 0.023 17.201 17.223 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.825 14.849 sum_up_and_integrate 119 10.3 0.004 0.004 14.536 14.635 integrate_v_rspace 119 11.3 0.215 0.217 14.441 14.540 multiply_cannon 2319 13.5 0.345 0.348 13.226 13.237 multiply_cannon_loop 2319 14.5 0.287 0.288 12.086 12.097 init_scf_loop 11 6.9 0.001 0.001 11.646 11.646 density_rs2pw 119 9.7 0.008 0.008 11.127 11.249 make_m2s 4638 13.5 0.046 0.046 11.170 11.184 ot_mini 108 10.5 0.001 0.001 11.015 11.017 make_images 4638 14.5 1.178 1.178 10.985 10.998 grid_collocate_task_list 119 9.7 10.384 10.476 10.384 10.476 pw_gpu_r3dc1d_3d_ps 606 13.1 2.386 2.400 8.833 8.834 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.451 8.610 pw_gpu_c1dr3d_3d_ps 595 14.2 2.260 2.261 8.339 8.363 prepare_preconditioner 11 7.9 0.000 0.000 8.324 8.331 make_preconditioner 11 8.9 0.000 0.000 8.324 8.331 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.147 8.147 grid_integrate_task_list 119 12.3 7.625 7.723 7.625 7.723 make_full_inverse_cholesky 11 9.9 0.002 0.002 7.225 7.498 qs_ot_get_derivative 108 11.5 0.002 0.002 6.987 6.991 init_scf_run 11 5.9 0.000 0.000 6.904 6.904 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.904 6.904 potential_pw2rs 119 12.3 0.036 0.036 6.600 6.601 make_images_data 4638 15.5 0.058 0.058 6.522 6.530 multiply_cannon_multrec 4638 15.5 2.068 2.091 6.453 6.468 hybrid_alltoall_any 4638 16.5 4.857 4.869 6.290 6.297 mp_alltoall_z22v 1201 15.6 4.324 4.330 4.324 4.330 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.206 4.297 build_core_ppl_forces 11 5.9 4.004 4.112 4.004 4.112 wfi_extrapolate 11 7.9 0.001 0.001 4.047 4.047 ot_diis_step 108 11.5 0.006 0.006 4.007 4.007 dbcsr_mm_accdrv_process 9638 16.2 0.501 0.653 3.967 3.977 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.781 3.781 apply_single 119 13.6 0.001 0.001 3.780 3.781 mp_waitall_1 65419 16.9 3.722 3.736 3.722 3.736 qs_ot_get_p 119 10.4 0.001 0.001 3.628 3.628 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.497 3.539 calculate_dm_sparse 119 9.5 0.001 0.001 3.405 3.416 copy_dbcsr_to_fm 153 11.3 0.140 0.141 3.352 3.353 multiply_cannon_sync_h2d 4638 15.5 3.158 3.167 3.158 3.167 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.061 3.061 jit_kernel_multiply 13 16.0 2.848 2.999 2.848 2.999 transfer_dbcsr_to_fm 11 10.9 0.033 0.036 2.953 2.956 transfer_rs2pw 487 10.6 0.008 0.008 2.709 2.925 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.853 2.855 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.715 2.716 qs_create_task_list 11 7.9 0.000 0.000 2.566 2.700 generate_qs_task_list 11 8.9 1.185 1.199 2.565 2.700 pw_poisson_solve 119 10.3 0.003 0.003 2.676 2.679 yz_to_x 606 14.1 0.463 0.464 2.645 2.656 x_to_yz 595 15.2 0.493 0.494 2.635 2.650 dbcsr_to_fm_plan_create 11 12.9 2.413 2.459 2.638 2.644 build_kinetic_matrix_low 22 6.9 2.494 2.525 2.593 2.624 transfer_rs2pw_140 130 11.5 1.563 1.563 2.265 2.484 calculate_first_density_matrix 1 7.0 0.000 0.000 2.398 2.399 cp_fm_cholesky_invert 11 10.9 2.398 2.398 2.398 2.398 qs_ot_p2m_diag 50 11.0 0.087 0.088 2.359 2.360 pw_gpu_fg 606 14.1 2.329 2.335 2.329 2.335 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.262 2.265 dbcsr_complete_redistribute 318 12.2 0.774 0.800 1.869 2.139 build_core_ppl 11 7.9 2.048 2.098 2.048 2.098 dbcsr_special_finalize 6957 15.5 0.041 0.041 2.071 2.089 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=103.287, 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=72.093, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.384, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.625, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.857, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.324, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.004, yerr=0.0 Running H2O-64_nonortho.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_nonortho_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.029 0.031 96.182 96.182 qs_mol_dyn_low 1 2.0 0.004 0.004 95.741 95.743 qs_forces 11 3.9 0.002 0.002 95.693 95.693 qs_energies 11 4.9 0.001 0.001 83.878 83.880 scf_env_do_scf 11 5.9 0.001 0.001 67.437 67.437 velocity_verlet 10 3.0 0.001 0.002 61.778 61.794 scf_env_do_scf_inner_loop 96 6.5 0.006 0.009 55.306 55.306 rebuild_ks_matrix 107 8.3 0.001 0.001 25.467 25.467 qs_ks_build_kohn_sham_matrix 107 9.3 0.022 0.022 25.466 25.467 dbcsr_multiply_generic 1999 12.5 0.131 0.132 24.712 24.775 qs_ks_update_qs_env 107 7.6 0.001 0.001 22.817 22.818 qs_scf_new_mos 96 7.5 0.001 0.001 19.439 19.445 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.439 19.444 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.919 17.930 calculate_rho_elec 107 8.7 0.789 0.794 17.918 17.930 ot_scf_mini 96 9.5 0.003 0.003 17.697 17.697 fft_wrap_pw1pw2 1081 11.6 0.020 0.020 15.648 15.701 sum_up_and_integrate 107 10.3 0.004 0.004 13.500 13.547 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.457 13.531 integrate_v_rspace 107 11.3 0.193 0.194 13.415 13.462 multiply_cannon 1999 13.5 0.300 0.306 12.195 12.512 init_scf_loop 11 6.9 0.001 0.001 12.069 12.070 make_m2s 3998 13.5 0.040 0.040 10.997 11.333 make_images 3998 14.5 1.181 1.326 10.833 11.165 multiply_cannon_loop 1999 14.5 0.242 0.245 10.934 10.937 density_rs2pw 107 9.7 0.007 0.007 10.095 10.229 ot_mini 96 10.5 0.001 0.001 10.169 10.169 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 9.063 9.063 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.522 8.648 prepare_preconditioner 11 7.9 0.000 0.000 8.618 8.626 make_preconditioner 11 8.9 0.000 0.000 8.618 8.626 pw_gpu_r3dc1d_3d_ps 546 13.1 2.205 2.301 8.098 8.109 make_full_inverse_cholesky 11 9.9 0.002 0.002 7.426 7.693 pw_gpu_c1dr3d_3d_ps 535 14.2 2.026 2.054 7.525 7.566 grid_integrate_task_list 107 12.3 7.254 7.299 7.254 7.299 grid_collocate_task_list 107 9.7 7.003 7.112 7.003 7.112 init_scf_run 11 5.9 0.000 0.000 6.730 6.730 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.729 6.729 make_images_data 3998 15.5 0.050 0.050 6.527 6.552 hybrid_alltoall_any 3998 16.5 4.600 4.901 6.325 6.349 qs_ot_get_derivative 96 11.5 0.002 0.002 6.268 6.268 multiply_cannon_multrec 3998 15.5 1.859 1.871 5.990 5.991 potential_pw2rs 107 12.3 0.032 0.033 5.968 5.968 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.378 4.563 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.238 4.300 mp_alltoall_z22v 1081 15.6 3.987 4.147 3.987 4.147 build_core_ppl_forces 11 5.9 4.024 4.127 4.024 4.127 mp_waitall_1 56411 16.9 3.713 4.095 3.713 4.095 wfi_extrapolate 11 7.9 0.001 0.001 3.910 3.910 ot_diis_step 96 11.5 0.005 0.005 3.883 3.883 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.844 3.850 apply_single 107 13.6 0.001 0.001 3.843 3.849 dbcsr_mm_accdrv_process 8494 16.1 0.868 1.151 3.776 3.784 qs_create_task_list 11 7.9 0.000 0.000 3.490 3.609 generate_qs_task_list 11 8.9 1.463 1.472 3.490 3.609 copy_dbcsr_to_fm 147 11.2 0.165 0.189 3.398 3.420 calculate_dm_sparse 107 9.5 0.001 0.001 3.156 3.163 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.159 3.159 qs_ot_get_p 107 10.4 0.001 0.001 3.106 3.107 transfer_dbcsr_to_fm 11 10.9 0.037 0.047 3.005 3.040 multiply_cannon_sync_h2d 3998 15.5 2.810 2.861 2.810 2.861 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.777 2.777 build_kinetic_matrix_low 22 6.9 2.529 2.548 2.627 2.645 jit_kernel_multiply 12 15.8 2.362 2.640 2.362 2.640 dbcsr_to_fm_plan_create 11 12.9 2.411 2.461 2.622 2.637 transfer_rs2pw 439 10.6 0.007 0.007 2.433 2.618 yz_to_x 546 14.1 0.409 0.416 2.479 2.591 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.481 2.483 pw_poisson_solve 107 10.3 0.003 0.003 2.419 2.424 x_to_yz 535 15.2 0.443 0.446 2.360 2.398 cp_fm_cholesky_invert 11 10.9 2.391 2.391 2.391 2.391 calculate_first_density_matrix 1 7.0 0.000 0.000 2.382 2.382 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.325 2.327 transfer_rs2pw_140 118 11.5 1.402 1.419 2.027 2.222 dbcsr_complete_redistribute 306 12.1 0.740 0.754 1.954 2.214 build_core_ppl 11 7.9 2.071 2.130 2.071 2.130 pw_gpu_fg 546 14.1 2.082 2.095 2.082 2.095 qs_ot_p2m_diag 44 11.0 0.076 0.077 2.025 2.027 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.755 2.022 build_overlap_matrix_low 22 6.9 1.912 1.917 2.004 2.011 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=96.182, yerr=0.0 Plot: name="H2O-64_nonortho_timings_6cpu_1gpu", title="Timings of H2O-64_nonortho with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="rest", label="rest", y=69.31400000000001, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.254, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=7.003, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.6, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.024, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=3.987, 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 0.046 239.573 239.573 qs_mol_dyn_low 1 2.0 0.005 0.005 238.842 238.845 qs_forces 11 3.9 0.002 0.002 238.792 238.792 qs_energies 11 4.9 0.001 0.001 206.764 206.765 velocity_verlet 10 3.0 0.002 0.002 188.527 188.544 scf_env_do_scf 11 5.9 0.001 0.002 185.527 185.528 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 161.586 161.586 rebuild_ks_matrix 117 8.5 0.001 0.001 120.393 120.394 qs_ks_build_kohn_sham_matrix 117 9.5 0.025 0.025 120.392 120.393 qs_ks_update_qs_env 120 7.8 0.001 0.001 106.666 106.667 fft_wrap_pw1pw2 2000 12.9 0.044 0.044 70.558 70.571 fft_wrap_pw1pw2_200 1298 14.3 0.008 0.008 66.888 66.900 qs_rho_update_rho_low 117 7.9 0.001 0.001 61.984 61.995 calculate_rho_elec 117 8.9 1.230 1.231 61.983 61.995 qs_vxc_create 117 10.5 0.002 0.003 61.352 61.357 xc_vxc_pw_create 117 11.5 1.464 1.468 61.349 61.354 sum_up_and_integrate 117 10.5 0.005 0.005 44.715 44.775 integrate_v_rspace 117 11.5 0.135 0.137 44.534 44.593 grid_collocate_task_list 117 9.9 42.211 42.322 42.211 42.322 xc_pw_derive 702 13.5 0.009 0.009 39.221 39.233 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.510 10.534 37.775 37.778 grid_integrate_task_list 117 12.5 33.394 33.453 33.394 33.453 xc_rho_set_and_dset_create 117 12.5 0.927 0.932 33.404 33.428 pw_gpu_r3dc1d_3d_ps 947 14.5 9.424 9.445 32.728 32.737 xc_pw_divergence 117 12.5 0.005 0.005 26.071 26.099 init_scf_loop 14 6.8 0.001 0.001 23.892 23.892 mp_alltoall_z22v 2000 16.9 18.712 18.824 18.712 18.824 density_rs2pw 117 9.9 0.008 0.008 18.509 18.622 dbcsr_multiply_generic 2077 12.5 0.141 0.142 18.216 18.275 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 17.604 17.815 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.136 14.138 qs_scf_new_mos 106 7.8 0.001 0.001 13.295 13.299 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.294 13.298 x_to_yz 1053 16.2 2.468 2.469 12.451 12.510 xc_functional_eval 117 13.5 0.002 0.002 12.104 12.119 pbe_lda_eval 117 14.5 12.103 12.117 12.103 12.117 ot_scf_mini 106 9.8 0.003 0.003 11.904 11.905 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.784 11.784 potential_pw2rs 117 12.5 0.056 0.057 11.004 11.005 yz_to_x 947 15.5 1.800 1.811 10.528 10.570 multiply_cannon 2077 13.5 0.307 0.308 9.183 9.185 init_scf_run 11 5.9 0.000 0.000 8.974 8.974 scf_env_initial_rho_setup 11 6.9 0.000 0.000 8.974 8.974 prepare_preconditioner 14 7.8 0.000 0.000 8.953 8.958 make_preconditioner 14 8.8 0.000 0.000 8.953 8.958 build_core_ppl_forces 11 5.9 8.703 8.867 8.703 8.867 pw_gpu_sf 1053 16.2 8.617 8.628 8.617 8.628 multiply_cannon_loop 2077 14.5 0.249 0.250 8.168 8.170 pw_gpu_fg 947 15.5 7.908 7.962 7.908 7.962 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.642 7.723 make_m2s 4154 13.5 0.042 0.043 7.519 7.523 make_images 4154 14.5 1.020 1.033 7.338 7.341 ot_mini 106 10.8 0.001 0.001 7.167 7.168 wfi_extrapolate 11 7.9 0.001 0.002 7.010 7.010 build_kinetic_matrix_low 22 6.9 6.077 6.116 6.165 6.205 pw_gpu_ffc 1053 16.2 6.180 6.200 6.180 6.200 build_overlap_matrix_low 22 6.9 5.244 5.251 5.320 5.328 pw_gpu_cff 947 15.5 4.808 4.809 4.808 4.809 pw_poisson_solve 117 10.5 0.003 0.003 4.687 4.692 qs_ot_get_derivative 106 11.8 0.002 0.002 4.653 4.654 transfer_rs2pw 479 10.8 0.009 0.009 4.291 4.495 make_full_inverse_cholesky 14 9.8 0.000 0.000 4.159 4.309 multiply_cannon_multrec 4154 15.5 1.782 1.783 4.292 4.292 make_full_single_inverse 14 9.8 0.002 0.002 4.219 4.221 pw_derive 1053 13.8 4.015 4.016 4.015 4.016 make_images_data 4154 15.5 0.055 0.055 3.966 3.990 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.787 3.843 transfer_rs2pw_200 128 11.7 2.547 2.568 3.577 3.784 hybrid_alltoall_any 4154 16.5 2.741 2.754 3.741 3.764 build_core_ppl 11 7.9 3.379 3.436 3.379 3.436 mp_waitall_1 58635 17.0 3.389 3.425 3.389 3.425 transfer_pw2rs 479 13.4 0.006 0.006 3.030 3.031 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.663 2.683 pw_copy 1755 13.0 2.663 2.674 2.663 2.674 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.641 2.643 dbcsr_sym_matrix_vector_mult 1269 12.5 0.035 0.036 2.603 2.605 ot_diis_step 106 11.8 0.005 0.005 2.496 2.496 qs_create_task_list 11 7.9 0.000 0.000 2.442 2.468 generate_qs_task_list 11 8.9 1.367 1.372 2.442 2.467 gev_build_subspace 23 11.5 0.010 0.010 2.441 2.441 transfer_pw2rs_200 128 14.1 1.555 1.561 2.424 2.424 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.351 2.352 apply_single 120 13.8 0.001 0.001 2.351 2.351 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.225 2.229 2.231 2.234 dbcsr_mm_accdrv_process 9444 16.2 0.619 0.621 2.228 2.230 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.152 2.153 pw_poisson_set 118 11.5 0.004 0.004 2.113 2.118 copy_dbcsr_to_fm 143 10.8 0.085 0.086 2.094 2.102 calculate_dm_sparse 117 9.7 0.001 0.001 2.090 2.094 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.867 1.868 multiply_cannon_sync_h2d 4154 15.5 1.822 1.831 1.822 1.831 pw_integral_ab_c1d_c1d_gs 117 11.5 1.798 1.799 1.823 1.826 qs_ot_get_p 120 10.5 0.001 0.001 1.735 1.736 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 1.724 1.725 pw_axpy 1170 12.0 1.570 1.574 1.570 1.574 dbcsr_to_fm_plan_create 14 12.8 1.420 1.448 1.550 1.550 dbcsr_complete_redistribute 309 11.8 0.540 0.545 1.341 1.491 dbcsr_special_finalize 6231 15.5 0.034 0.035 1.450 1.452 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.441 1.441 mp_sendrecv_dv 479 12.8 1.251 1.437 1.251 1.437 cp_fm_cholesky_invert 14 10.8 1.376 1.376 1.376 1.376 calculate_rho_core 11 7.9 0.156 0.157 1.293 1.375 dbcsr_merge_single_wm 4154 16.5 0.131 0.132 1.339 1.340 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.140 1.290 multiply_cannon_metrocomm1 4154 15.5 0.012 0.012 1.225 1.232 calculate_first_density_matrix 1 7.0 0.000 0.000 1.143 1.144 jit_kernel_multiply 12 15.0 1.103 1.105 1.103 1.105 dbcsr_sort_data 4154 17.5 0.936 0.938 0.936 0.938 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.933 0.933 qs_ot_p2m_diag 19 11.0 0.035 0.036 0.832 0.832 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.819 0.819 build_core_ppnl_forces 11 5.9 0.789 0.807 0.789 0.807 dbcsr_copy 7924 13.4 0.198 0.198 0.797 0.800 mp_sum_d 3821 11.6 0.537 0.793 0.537 0.793 grid_create_task_list 11 9.9 0.743 0.752 0.743 0.752 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.574 0.720 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.703 0.708 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.708 0.708 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.679 0.679 cp_fm_diag_elpa_base 19 14.0 0.668 0.671 0.678 0.678 cp_fm_cholesky_decompose 28 10.5 0.658 0.659 0.658 0.659 make_images_pack 4154 15.5 0.633 0.638 0.646 0.652 qs_init_subsys 1 2.0 0.001 0.001 0.642 0.642 dbcsr_finalize 4569 14.0 0.057 0.058 0.634 0.636 qs_env_setup 1 3.0 0.000 0.000 0.634 0.635 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.634 0.635 pw_env_rebuild 1 5.0 0.000 0.000 0.633 0.634 dbcsr_dot 1125 12.2 0.553 0.553 0.621 0.625 pw_grid_setup 4 6.0 0.000 0.000 0.608 0.609 pw_grid_setup_internal 4 7.0 0.007 0.007 0.597 0.598 cp_fm_uplo_to_full 47 13.4 0.433 0.588 0.433 0.588 transfer_rs2pw_70 117 11.9 0.382 0.385 0.553 0.557 dbcsr_copy_into_existing 22 7.9 0.546 0.548 0.546 0.548 dbcsr_merge_all 4154 15.2 0.182 0.182 0.543 0.544 calculate_ecore_overlap 22 5.9 0.001 0.001 0.307 0.544 make_basis_sm 14 9.3 0.001 0.001 0.543 0.543 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.541 0.542 acc_transpose_blocks 4154 15.5 0.021 0.021 0.528 0.528 pw_zero 585 13.0 0.526 0.528 0.526 0.528 dbcsr_mm_accdrv_process_sort 9444 17.2 0.507 0.510 0.507 0.510 pw_grid_sort 4 8.0 0.354 0.356 0.479 0.483 transfer_pw2rs_70 117 14.5 0.305 0.305 0.469 0.470 mp_alltoall_d11v 1526 13.9 0.462 0.467 0.462 0.467 ot_scf_init 14 7.8 0.002 0.002 0.445 0.449 dbcsr_sort_indices 10944 16.6 0.419 0.419 0.419 0.419 parallel_gemm_fm_cosma 96 8.9 0.415 0.417 0.415 0.417 mp_sum_l 6260 13.5 0.353 0.412 0.353 0.412 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.408 0.410 calculate_ptrace_kp 234 9.5 0.001 0.001 0.408 0.409 compute_matrix_w 11 5.9 0.000 0.000 0.391 0.393 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.391 0.393 reorthogonalize_vectors 10 9.0 0.000 0.000 0.387 0.388 mp_alltoall_i22 504 14.0 0.203 0.352 0.203 0.352 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.218 0.219 0.341 0.341 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.326 0.328 distribute_tasks 11 9.9 0.316 0.321 0.316 0.321 dbcsr_add_d 1879 13.1 0.003 0.003 0.318 0.319 dbcsr_add_anytype 1879 14.1 0.170 0.170 0.315 0.316 setup_rec_index_2d 4154 14.5 0.297 0.298 0.297 0.298 pw_scale 468 12.0 0.296 0.297 0.296 0.297 multiply_cannon_multrec_finali 2077 16.5 0.005 0.005 0.281 0.281 dbcsr_mm_multrec_finalize 2077 17.5 0.020 0.021 0.276 0.276 integrate_v_core_rspace 11 7.9 0.057 0.057 0.268 0.268 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.261 0.262 dbcsr_mm_sched_finalize 2077 18.5 0.251 0.251 0.256 0.256 pw_multiply_with 117 11.5 0.251 0.252 0.251 0.252 acc_transpose_blocks_sync 12462 16.5 0.246 0.246 0.246 0.246 dbcsr_make_untransposed_blocks 2537 13.5 0.228 0.229 0.240 0.240 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=239.573, yerr=0.0 Plot: name="w64PBE_timings_6cpu_1gpu", title="Timings of w64PBE with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="rest", label="rest", y=122.64300000000001, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.211, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.394, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.712, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=12.103, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.51, 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 0.257 0.261 908.584 908.584 qs_mol_dyn_low 1 2.0 0.004 0.004 906.267 906.270 qs_forces 11 3.9 0.002 0.002 906.219 906.219 qs_energies 11 4.9 0.001 0.001 814.181 814.183 scf_env_do_scf 11 5.9 0.001 0.002 774.995 774.996 velocity_verlet 10 3.0 0.002 0.002 723.059 723.076 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 696.604 696.604 rebuild_ks_matrix 117 8.5 0.001 0.001 623.217 623.219 qs_ks_build_kohn_sham_matrix 117 9.5 0.027 0.027 623.216 623.218 qs_ks_update_qs_env 119 7.8 0.001 0.001 545.910 545.911 fft_wrap_pw1pw2 3053 12.6 0.068 0.068 438.130 438.436 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 420.026 420.317 qs_vxc_create 117 10.5 0.003 0.003 382.124 382.134 xc_vxc_pw_create 117 11.5 4.781 4.792 382.121 382.131 xc_rho_set_and_dset_create 117 12.5 6.078 6.095 251.348 251.356 qs_rho_update_rho_low 117 7.9 0.001 0.001 228.262 228.262 calculate_rho_elec 234 8.9 6.900 6.901 228.260 228.261 pw_gpu_c1dr3d_3d_ps 1521 15.1 121.826 122.045 219.535 219.562 pw_gpu_r3dc1d_3d_ps 1532 14.1 123.268 123.441 218.509 218.788 xc_pw_derive 702 13.5 0.011 0.011 188.519 188.545 sum_up_and_integrate 117 10.5 0.007 0.007 187.098 187.479 integrate_v_rspace 234 11.5 0.271 0.273 186.226 186.608 density_rs2pw 234 9.9 0.020 0.020 166.299 166.586 xc_functional_eval 234 13.5 0.004 0.004 147.502 147.517 libxc_spin_unpolarized_eval 234 14.5 147.062 147.076 147.498 147.513 xc_pw_divergence 117 12.5 0.006 0.006 124.654 124.682 potential_pw2rs 234 12.5 0.282 0.286 97.923 98.216 grid_integrate_task_list 234 12.5 88.030 88.703 88.030 88.703 init_scf_loop 13 6.8 0.001 0.001 78.342 78.342 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 77.730 77.730 mp_alltoall_z22v 3053 16.6 72.298 72.350 72.298 72.350 grid_collocate_task_list 234 9.9 54.911 55.206 54.911 55.206 yz_to_x 1532 15.1 7.892 7.921 44.999 45.094 x_to_yz 1521 16.1 9.299 9.311 44.490 44.596 transfer_rs2pw 947 10.9 0.019 0.020 35.609 35.945 pw_gpu_sf 1521 16.1 32.426 32.513 32.426 32.513 pw_gpu_fg 1532 15.1 32.467 32.471 32.467 32.471 transfer_rs2pw_400 245 11.8 25.635 25.676 31.133 31.457 transfer_pw2rs 947 13.5 0.016 0.016 29.190 29.191 transfer_pw2rs_400 245 14.3 20.883 20.931 25.945 25.946 init_scf_run 11 5.9 0.000 0.000 24.906 24.907 scf_env_initial_rho_setup 11 6.9 0.000 0.001 24.906 24.906 wfi_extrapolate 11 7.9 0.002 0.002 21.275 21.275 pw_gpu_ffc 1521 16.1 20.768 20.768 20.768 20.768 dbcsr_multiply_generic 2139 12.6 0.145 0.148 18.811 19.199 pw_gpu_cff 1532 15.1 17.626 17.629 17.626 17.629 pw_poisson_solve 117 10.5 0.003 0.003 17.471 17.480 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.240 14.309 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 14.087 14.300 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.792 13.792 qs_scf_new_mos 106 7.8 0.001 0.001 13.509 13.513 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.508 13.512 pw_derive 1053 13.8 12.534 12.537 12.534 12.537 ot_scf_mini 106 9.8 0.003 0.003 12.099 12.102 multiply_cannon 2139 13.6 0.312 0.313 9.339 9.352 pw_copy 2223 13.1 9.212 9.225 9.212 9.225 prepare_preconditioner 13 7.8 0.000 0.000 8.634 8.635 make_preconditioner 13 8.8 0.000 0.000 8.634 8.635 mp_waitall_1 60839 17.0 8.541 8.563 8.541 8.563 pw_integral_ab_c1d_c1d_gs 117 11.5 8.162 8.216 8.359 8.361 multiply_cannon_loop 2139 14.6 0.254 0.259 8.302 8.308 make_m2s 4278 13.6 0.043 0.044 7.479 7.488 make_images 4278 14.6 1.038 1.041 7.294 7.304 ot_mini 106 10.8 0.001 0.001 7.255 7.259 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.112 7.124 mp_sendrecv_dv 947 12.9 6.698 7.062 6.698 7.062 pw_poisson_set 118 11.5 0.006 0.006 6.759 6.768 build_core_ppl_forces 11 5.9 6.350 6.546 6.350 6.546 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.324 6.369 pw_axpy 1638 11.7 6.144 6.150 6.144 6.150 build_kinetic_matrix_low 22 6.9 5.199 5.208 5.281 5.290 calculate_rho_core 11 7.9 0.423 0.425 5.031 5.074 qs_ot_get_derivative 106 11.8 0.001 0.001 4.738 4.742 build_overlap_matrix_low 22 6.9 4.538 4.547 4.610 4.619 multiply_cannon_multrec 4278 15.6 1.823 1.824 4.362 4.373 make_full_inverse_cholesky 13 9.8 0.000 0.000 4.073 4.211 make_full_single_inverse 13 9.8 0.002 0.002 3.998 3.999 make_images_data 4278 15.6 0.055 0.055 3.890 3.895 transfer_rs2pw_140 234 11.9 2.804 2.819 3.762 3.787 hybrid_alltoall_any 4278 16.6 2.685 2.698 3.662 3.668 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.902 2.961 build_core_ppl 11 7.9 2.641 2.686 2.641 2.686 transfer_pw2rs_140 234 14.5 1.676 1.686 2.616 2.617 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.530 2.530 ot_diis_step 106 11.8 0.005 0.005 2.501 2.501 dbcsr_sym_matrix_vector_mult 1206 12.5 0.034 0.034 2.491 2.493 gev_build_subspace 22 11.5 0.010 0.010 2.335 2.336 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.325 2.326 apply_single 119 13.8 0.001 0.001 2.325 2.326 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.284 2.287 dbcsr_mm_accdrv_process 9536 16.3 0.766 0.774 2.267 2.274 pw_zero 702 12.6 2.192 2.196 2.192 2.196 copy_dbcsr_to_fm 138 10.8 0.082 0.082 2.163 2.168 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.142 2.156 2.147 2.161 calculate_dm_sparse 117 9.7 0.001 0.001 2.139 2.139 qs_init_subsys 1 2.0 0.001 0.001 1.967 1.967 qs_env_setup 1 3.0 0.000 0.000 1.959 1.960 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 1.959 1.960 pw_env_rebuild 1 5.0 0.000 0.000 1.959 1.960 qs_create_task_list 11 7.9 0.000 0.000 1.840 1.899 generate_qs_task_list 11 8.9 0.936 0.940 1.840 1.898 pw_grid_setup 4 6.0 0.000 0.000 1.895 1.896 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.879 1.881 pw_grid_setup_internal 4 7.0 0.019 0.019 1.863 1.863 multiply_cannon_sync_h2d 4278 15.6 1.830 1.833 1.830 1.833 transfer_dbcsr_to_fm 13 10.8 0.002 0.002 1.801 1.802 qs_ot_get_p 119 10.6 0.001 0.001 1.789 1.791 dbcsr_to_fm_plan_create 13 12.8 1.457 1.507 1.613 1.622 pw_grid_sort 4 8.0 1.135 1.136 1.542 1.543 dbcsr_complete_redistribute 299 11.7 0.547 0.552 1.321 1.458 dbcsr_special_finalize 6417 15.6 0.035 0.036 1.452 1.457 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.454 1.455 dbcsr_merge_single_wm 4278 16.6 0.130 0.132 1.337 1.341 mp_sum_d 3883 11.6 0.998 1.294 0.998 1.294 multiply_cannon_metrocomm1 4278 15.6 0.012 0.012 1.266 1.287 integrate_v_core_rspace 11 7.9 0.118 0.119 1.284 1.286 cp_fm_cholesky_invert 13 10.8 1.285 1.285 1.285 1.285 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.121 1.261 mp_sum_l 6446 13.6 0.815 1.183 0.815 1.183 pw_scale 585 11.9 1.167 1.173 1.167 1.173 calculate_first_density_matrix 1 7.0 0.000 0.000 1.171 1.171 jit_kernel_multiply 9 15.2 0.980 0.980 0.980 0.980 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.972 0.974 dbcsr_sort_data 4278 17.6 0.934 0.938 0.934 0.938 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=908.584, 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=356.0999999999999, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=147.062, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=123.268, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=121.826, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.03, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=72.298, yerr=0.0 Running ZnO.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/ZnO_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.027 0.029 88.304 88.304 qs_energies 1 2.0 0.001 0.001 86.798 86.799 scf_env_do_scf 1 3.0 0.000 0.000 85.706 85.706 scf_env_do_scf_inner_loop 10 4.0 0.004 0.005 85.706 85.706 qs_scf_new_mos_kp 10 5.0 0.000 0.000 83.198 83.273 do_general_diag_kp 10 6.0 33.571 33.881 83.198 83.273 cp_cfm_geeig_local 15098 7.0 31.077 31.112 31.077 31.112 kpoint_density_transform 10 7.0 0.014 0.014 16.906 16.923 kpoint_density_transform_regul 10 8.0 0.155 0.162 16.872 16.872 kp_density_fft 10 9.0 1.918 1.924 13.255 13.256 k_grid_to_cell_fft 910 10.0 2.541 2.563 9.405 9.494 fft3d_s 28881 11.0 6.839 6.951 6.865 6.976 mp_alltoall_z11v 910 10.0 1.932 2.026 1.932 2.026 qs_ks_update_qs_env 10 5.0 0.000 0.000 1.866 1.941 copy_fm_to_dbcsr 8860 9.0 0.049 0.050 1.801 1.812 rebuild_ks_matrix 10 6.0 0.000 0.000 1.723 1.798 qs_ks_build_kohn_sham_matrix 10 7.0 0.008 0.008 1.723 1.798 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="ZnO", label="ZnO", y=88.304, 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=12.344000000000008, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="do_general_diag_kp", label="do_general_diag_kp", y=33.571, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="cp_cfm_geeig_local", label="cp_cfm_geeig_local", y=31.077, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="fft3d_s", label="fft3d_s", y=6.839, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="k_grid_to_cell_fft", label="k_grid_to_cell_fft", y=2.541, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="mp_alltoall_z11v", label="mp_alltoall_z11v", y=1.932, 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 0.024 100.076 100.076 qs_energies 1 2.0 0.000 0.000 99.748 99.752 mp2_main 1 3.0 0.000 0.000 93.197 93.201 mp2_gpw_main 1 4.0 0.000 0.000 91.498 91.501 rpa_ri_compute_en 1 5.0 0.000 0.000 85.463 85.466 rpa_num_int 1 6.0 0.000 0.001 85.454 85.458 dbt_total 2336 9.6 0.021 0.021 68.284 68.284 compute_mat_P_omega 1 7.0 0.002 0.002 67.276 67.277 compute_mat_P_omega_contract 10 8.0 5.205 5.277 66.978 66.989 dbt_contract 787 11.0 0.049 0.050 45.888 45.889 dbt_tas_total 1149 12.2 0.139 0.140 35.819 35.819 dbt_tas_multiply 807 12.1 0.003 0.003 35.144 35.145 dbt_tas_dbm 807 14.1 0.006 0.006 27.079 27.079 dbm_multiply 807 16.1 24.752 26.610 24.752 26.610 compute_mat_P_omega_calc_M_occ 250 9.0 5.202 5.272 23.672 23.672 dbt_copy 1107 10.7 0.066 0.067 22.788 22.934 dbt_tas_mm_1N 524 15.1 0.003 0.003 16.282 18.157 dbt_reshape 594 11.8 6.808 6.854 14.973 15.041 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 14.810 14.810 compute_QP_energies 1 7.0 0.000 0.000 12.563 12.563 compute_self_energy_cubic_gw 1 8.0 0.118 0.119 12.562 12.562 dbt_tas_reserve_blocks_index 3266 14.3 0.652 0.654 10.510 10.678 dbm_reserve_blocks 3634 15.3 10.140 10.305 10.140 10.305 dbt_crop 1042 12.0 6.575 6.641 8.816 8.903 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.889 8.889 dbt_reserve_blocks_index 2347 13.0 0.328 0.329 8.820 8.867 dbt_reserve_blocks_index_array 2289 12.1 0.012 0.012 8.618 8.682 dbt_tas_mm_2 251 15.0 0.003 0.003 7.590 7.590 contract_cubic_gw 21 9.0 0.000 0.000 6.386 6.386 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 6.024 6.024 scf_env_do_scf 1 3.0 0.000 0.000 6.011 6.012 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.011 6.011 mp_sync 8688 11.6 3.549 5.682 3.549 5.682 exchange_matrix_buffers 595 12.8 2.584 2.602 5.633 5.645 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 4.902 4.931 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 4.831 4.842 dbcsr_multiply_generic 30 8.1 0.002 0.002 4.502 4.556 dbt_tas_copy 511 11.5 2.448 2.511 4.290 4.470 multiply_cannon 30 9.1 0.010 0.013 4.312 4.364 multiply_cannon_loop 30 10.1 0.004 0.004 4.258 4.312 multiply_cannon_multrec 60 11.1 0.263 0.266 3.709 3.720 mp_waitall_1 1493 13.0 3.165 3.202 3.165 3.202 dbcsr_mm_accdrv_process 328 12.3 0.021 0.021 3.173 3.174 qs_scf_new_mos 17 5.0 0.000 0.000 3.116 3.157 jit_kernel_multiply 17 11.6 3.146 3.147 3.146 3.147 trace_sigma_gw 21 9.0 0.374 0.380 2.573 2.573 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.217 0.219 2.401 2.549 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.484 2.489 convert_to_new_pgrid 2421 14.1 0.035 0.035 2.376 2.380 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.360 2.361 dbm_copy 1614 15.1 2.341 2.345 2.341 2.345 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.327 2.327 rebuild_ks_matrix 17 6.0 0.000 0.000 2.322 2.323 build_3c_integrals 5 6.0 1.466 1.503 2.113 2.261 dbt_split_copyback 70 10.6 0.886 0.894 2.193 2.204 dbt_tas_reserve_blocks_templat 551 12.6 0.064 0.065 1.897 2.015 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=100.076, 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=46.596, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=24.752, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.14, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=6.808, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.575, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="compute_mat_P_omega_contract", label="compute_mat_P_omega_contract", y=5.205, 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 0.024 196.549 196.549 qs_forces 1 2.0 0.000 0.000 196.104 196.104 rebuild_ks_matrix 7 6.6 0.000 0.000 192.080 192.081 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 192.080 192.081 hfx_ks_matrix 7 8.6 0.000 0.000 188.300 188.309 dbt_total 849 11.0 0.009 0.009 139.975 139.976 hfx_ri_update_ks 7 9.6 0.000 0.000 105.541 105.541 hfx_ri_update_ks_Pmat 7 10.6 21.730 21.769 105.538 105.538 qs_energies 1 3.0 0.000 0.000 100.695 100.696 scf_env_do_scf 1 4.0 0.000 0.000 98.788 98.788 qs_ks_update_qs_env 8 6.0 0.000 0.000 96.719 96.719 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 95.366 95.366 hfx_ri_update_forces 1 7.0 1.036 1.038 82.757 82.766 dbt_contract 207 12.4 0.050 0.051 81.498 81.499 dbt_tas_total 369 13.4 0.078 0.079 67.279 67.279 dbt_tas_multiply 216 13.5 0.001 0.001 64.426 64.426 dbt_copy 423 11.8 0.045 0.045 53.672 53.744 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 53.024 53.024 dbt_tas_dbm 216 15.5 0.002 0.002 50.212 50.212 hfx_ri_forces_Pmat_3c 1 8.0 3.494 3.533 49.330 49.332 dbm_multiply 216 17.5 47.301 47.318 47.301 47.318 init_scf_loop 2 5.0 0.000 0.000 45.763 45.763 dbt_reshape 175 13.2 18.752 18.899 40.319 40.535 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 29.795 29.795 precalc_derivatives 1 8.0 1.887 1.920 27.580 27.581 dbt_tas_mm_2 91 16.5 0.001 0.001 20.674 20.674 dbt_tas_reserve_blocks_index 1323 15.4 1.666 1.671 17.894 18.096 dbt_crop 372 13.7 13.101 13.193 16.928 17.124 dbm_reserve_blocks 1491 16.3 16.851 17.048 16.851 17.048 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 16.365 16.365 dbt_tas_mm_3T 77 17.1 0.000 0.000 15.870 16.044 exchange_matrix_buffers 175 14.2 9.738 9.854 15.875 15.880 build_3c_derivatives 3 9.0 2.448 2.486 14.653 14.654 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 14.572 14.572 dbt_reserve_blocks_index 889 14.5 0.631 0.641 14.496 14.557 dbt_reserve_blocks_index_array 859 13.5 0.007 0.007 14.210 14.276 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 14.254 14.254 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.387 11.397 dbt_tas_copy 248 12.5 4.223 4.256 8.008 8.186 mp_sync 2901 12.8 6.476 6.542 6.476 6.542 mp_waitall_1 4680 15.2 6.267 6.388 6.267 6.388 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.499 5.499 dbt_tas_replicate 168 15.1 2.342 2.452 5.457 5.489 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.767 4.773 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.693 1.733 4.298 4.338 dbt_tas_communicate_buffer 336 16.2 0.005 0.005 4.206 4.253 mp_waitall_2 672 17.2 4.196 4.242 4.196 4.242 dbt_tas_reserve_blocks_templat 266 13.6 0.104 0.105 3.847 3.983 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=196.549, 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=78.81400000000001, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=47.301, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=21.73, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=18.752, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=16.851, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=13.101, 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 0.014 103.421 103.422 qs_energies 1 2.0 0.000 0.000 103.219 103.219 mp2_main 1 3.0 0.000 0.000 96.055 96.055 mp2_gpw_main 1 4.0 0.001 0.002 95.554 95.554 mp2_ri_gpw_compute_in 1 5.0 0.575 0.575 50.827 50.837 mp2_ri_gpw_compute_en 1 5.0 0.092 0.093 44.660 44.671 mp2_ri_gpw_compute_in_loop 1 6.0 0.014 0.014 42.496 42.507 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.933 12.977 42.007 42.007 dbcsr_multiply_generic 2666 8.0 0.159 0.164 22.556 22.586 ao_to_mo_and_store_B_mult_1 1328 7.0 0.012 0.013 21.593 21.622 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.728 0.741 17.033 17.128 local_gemm 1040 8.0 16.305 16.387 16.305 16.387 mp2_eri_3c_integrate_gpw 1328 7.0 0.018 0.019 15.643 15.669 make_m2s 5332 9.0 0.056 0.056 12.469 12.481 make_images 5332 10.0 2.249 2.250 12.282 12.292 multiply_cannon 2666 9.0 0.410 0.411 9.415 9.464 make_images_data 5332 11.0 0.068 0.068 8.389 8.392 multiply_cannon_loop 2666 10.0 0.195 0.196 8.266 8.312 hybrid_alltoall_any 5332 12.0 8.196 8.198 8.221 8.224 fft_wrap_pw1pw2 26668 10.4 0.136 0.141 7.988 7.995 get_2c_integrals 1 6.0 0.004 0.005 7.754 7.758 integrate_v_rspace 1338 8.0 0.620 0.622 7.489 7.495 compute_2c_integrals 1 7.0 0.007 0.008 7.194 7.196 collocate_function 1328 8.0 4.960 4.970 7.087 7.103 compute_2c_integrals_loop_lm 1 8.0 0.022 0.022 7.020 7.021 mp2_eri_2c_integrate_gpw 1 9.0 2.055 2.062 6.997 6.998 scf_env_do_scf 1 3.0 0.000 0.000 6.262 6.263 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.262 6.263 mp2_ri_gpw_compute_en_comm 221 7.0 1.029 1.042 5.739 5.907 grid_integrate_task_list 1338 9.0 5.511 5.520 5.511 5.520 mp2_ri_gpw_compute_en_ener 1040 7.0 5.122 5.146 5.122 5.146 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.504 3.513 5.010 5.014 fft_wrap_pw1pw2_20 10647 11.4 0.022 0.023 4.632 4.641 qs_scf_new_mos 10 5.0 0.000 0.000 4.578 4.579 multiply_cannon_multrec 2676 11.0 1.987 2.003 4.114 4.139 pw_gpu_r3dc1d_3d 13282 12.2 3.992 4.004 3.992 4.004 mp_sendrecv_dm3 442 8.0 3.680 3.836 3.680 3.836 eigensolver 11 5.8 0.002 0.002 3.386 3.391 potential_pw2rs 2666 10.0 0.100 0.100 2.803 2.807 pw_gpu_c1dr3d_3d 13280 12.7 2.781 2.781 2.781 2.781 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.700 2.700 cp_fm_diag_elpa_base 11 7.8 2.613 2.631 2.699 2.699 fft_wrap_pw1pw2_10 15957 11.5 0.021 0.021 2.431 2.434 collocate_single_gaussian 1328 10.0 0.095 0.096 2.359 2.370 replicate_iaK_2intgroup 1 6.0 2.119 2.124 2.260 2.265 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.248 2.249 fill_local_i_aL 884 7.5 2.210 2.215 2.210 2.215 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=103.421, 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=55.354000000000006, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=16.305, 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=12.933, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.196, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.511, 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=5.122, 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 0.109 0.111 180.870 180.871 qs_energies 1 2.0 0.000 0.000 179.713 179.714 scf_env_do_scf 1 3.0 0.000 0.000 166.086 166.086 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 166.086 166.086 qs_ks_update_qs_env 15 5.0 0.000 0.000 85.514 85.587 rebuild_ks_matrix 15 6.0 0.000 0.000 85.387 85.461 qs_ks_build_kohn_sham_matrix 15 7.0 0.004 0.004 85.387 85.460 fft_wrap_pw1pw2 1071 10.6 0.028 0.028 54.862 54.898 qs_scf_new_mos 15 5.0 0.001 0.001 50.956 51.024 eigensolver 15 6.0 0.002 0.002 45.936 46.008 qs_vxc_create 15 8.0 0.162 0.170 42.369 42.370 sum_up_and_integrate 15 8.0 0.001 0.001 41.479 41.551 integrate_v_rspace 15 9.0 0.031 0.031 41.452 41.524 grid_integrate_task_list 15 10.0 34.010 34.084 34.010 34.084 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.315 29.316 calculate_rho_elec 16 6.0 0.184 0.184 29.315 29.315 cp_fm_diag_elpa 15 7.0 0.000 0.000 28.252 28.258 cp_fm_diag_elpa_base 15 8.0 26.487 27.047 28.247 28.247 fft_wrap_pw1pw2_150 735 11.9 0.005 0.005 27.846 27.877 pw_gpu_r3dc1d_3d_ps 516 12.6 6.135 6.162 27.426 27.457 pw_gpu_c1dr3d_3d_ps 555 12.7 5.452 5.457 27.402 27.407 calculate_vxc_nlvdw 15 9.0 1.075 1.088 27.372 27.374 grid_collocate_task_list 16 7.0 17.415 17.441 17.415 17.441 cp_fm_cholesky_restore 45 7.0 15.828 16.543 15.828 16.543 fft_wrap_pw1pw2_200 212 11.3 0.001 0.001 14.848 14.884 vdW_theta_forward 15 10.0 0.584 0.587 12.356 12.371 density_rs2pw 16 7.0 0.002 0.002 11.696 11.730 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.121 10.121 vdW_theta_inverse 15 10.0 0.402 0.404 9.960 9.960 mp_alltoall_z22v 1071 14.6 9.429 9.443 9.429 9.443 pw_gpu_ffc 555 13.7 9.048 9.053 9.048 9.053 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.783 8.868 pw_gpu_cff 516 13.6 8.739 8.739 8.739 8.739 xc_vxc_pw_create 15 9.0 0.183 0.184 8.006 8.006 potential_pw2rs 15 10.0 0.007 0.007 7.411 7.413 pw_gpu_fg 516 13.6 7.225 7.236 7.225 7.236 pw_gpu_sf 555 13.7 6.888 6.890 6.888 6.890 x_to_yz 555 13.7 0.934 0.936 5.981 5.984 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.489 5.495 yz_to_x 516 13.6 0.891 0.892 5.273 5.283 xc_pw_derive 90 11.0 0.001 0.001 5.150 5.159 prepare_nlvdw_density 15 9.0 0.070 0.070 5.086 5.087 build_core_ppnl 1 5.0 4.800 4.834 4.800 4.834 cp_fm_uplo_to_full 30 8.0 3.612 4.810 3.612 4.810 xc_rho_set_and_dset_create 15 10.0 0.133 0.133 4.339 4.345 calculate_dm_sparse 15 6.0 0.017 0.018 3.614 3.705 fft_wrap_pw1pw2_70 31 10.5 0.000 0.000 3.645 3.669 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=180.87, 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=77.70100000000001, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.01, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=26.487, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.415, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=15.828, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=9.429, 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 2.139 2.250 159.843 159.843 qs_energies 1 2.0 0.000 0.000 157.501 157.501 ls_scf 1 3.0 0.000 0.000 150.259 150.261 ls_scf_main 1 4.0 0.000 0.001 138.983 138.984 density_matrix_trs4 5 5.0 0.003 0.003 110.536 110.548 dbcsr_multiply_generic 95 6.2 0.159 0.161 97.987 98.008 multiply_cannon 95 7.2 2.267 2.454 68.544 68.657 multiply_cannon_loop 95 8.2 0.169 0.169 57.426 57.564 multiply_cannon_multrec 190 9.2 43.792 43.966 49.020 49.206 ls_scf_dm_to_ks 5 5.0 0.000 0.000 26.577 26.590 make_m2s 190 7.2 0.015 0.015 24.718 24.760 make_images 190 8.2 5.528 5.574 24.170 24.212 matrix_ls_to_qs 5 6.0 0.000 0.000 17.462 17.584 dbcsr_complete_redistribute 11 7.5 10.524 10.672 14.878 15.017 matrix_decluster 5 7.0 0.000 0.000 13.562 13.696 arnoldi_extremal 6 6.2 0.000 0.000 11.702 11.703 arnoldi_normal_ev 6 7.2 0.005 0.005 11.702 11.702 build_subspace 12 8.2 0.032 0.033 11.469 11.469 qs_ks_update_qs_env 6 6.2 0.000 0.000 10.915 11.051 rebuild_ks_matrix 6 7.2 0.000 0.000 10.665 10.666 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.665 10.666 dbcsr_matrix_vector_mult 310 9.0 0.077 0.079 10.382 10.507 build_dftb_coulomb 6 9.2 0.813 0.815 10.369 10.370 make_images_data 190 9.2 0.006 0.006 10.237 10.347 dbcsr_matrix_vector_mult_local 310 10.0 9.866 9.994 9.870 9.997 hybrid_alltoall_any 201 10.0 6.805 6.866 9.860 9.976 ls_scf_init_scf 1 4.0 0.000 0.000 9.594 9.595 tb_ewald_overlap 6 10.2 9.312 9.367 9.312 9.367 calculate_norms 380 9.2 7.670 7.935 7.670 7.935 ls_scf_init_matrix_S 1 5.0 0.000 0.000 7.751 7.758 dbcsr_finalize 277 7.6 0.088 0.090 7.535 7.611 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.182 7.182 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 7.014 7.014 dbcsr_merge_all 247 8.6 1.477 1.536 6.924 6.998 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.559 6.621 build_neighbor_lists_sab_tbe 1 5.0 6.374 6.434 6.374 6.434 setup_rec_index_2d 190 8.2 4.998 5.029 4.998 5.029 dbcsr_copy 443 8.0 0.936 0.950 4.847 4.873 dbcsr_special_finalize 285 9.2 0.005 0.005 4.721 4.737 dbcsr_sort_indices 643 10.1 4.479 4.498 4.479 4.498 dbcsr_add_d 130 6.0 0.001 0.001 4.329 4.386 dbcsr_add_anytype 130 7.0 1.830 1.833 4.329 4.385 dbcsr_mm_accdrv_process 8119 10.0 0.487 0.488 4.143 4.146 dbcsr_data_new 3509 9.3 3.848 3.915 3.848 3.915 dbcsr_copy_into_existing 5 8.0 3.900 3.912 3.900 3.912 dbcsr_mm_accdrv_process_sort 8119 11.0 3.655 3.658 3.655 3.658 mp_waitall_1 2666 10.6 3.563 3.573 3.563 3.573 tree_to_linear_d 11 10.5 3.515 3.521 3.515 3.521 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=159.843, 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=78.67899999999999, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=43.792, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=10.524, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=9.866, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.312, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.67, yerr=0.0 Running dbcsr.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/dbcsr_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.005 0.006 48.492 48.492 lib_test 1 2.0 0.000 0.000 48.483 48.485 dbcsr_run_tests 3 3.0 0.000 0.000 48.482 48.484 test_multiplies_multiproc 3 4.0 0.001 0.001 37.495 37.503 dbcsr_multiply_generic 9 5.0 0.002 0.002 29.090 29.091 multiply_cannon 9 6.0 0.117 0.216 19.053 19.490 multiply_cannon_loop 9 7.0 0.002 0.003 17.651 17.966 multiply_cannon_multrec 18 8.0 9.402 9.731 16.411 16.728 dbcsr_make_random_matrix 9 4.0 7.638 7.643 10.851 10.859 dbcsr_finalize 27 5.7 0.001 0.001 7.403 7.440 dbcsr_merge_all 18 6.5 3.697 3.741 7.288 7.322 dbcsr_mm_accdrv_process 8199 9.0 1.221 1.384 6.788 6.797 dbcsr_redistribute 9 5.0 3.526 3.531 5.896 5.898 make_m2s 18 6.0 0.001 0.001 5.133 5.140 make_images 18 7.0 0.376 0.392 5.097 5.102 dbcsr_mm_accdrv_process_sort 8199 10.0 4.593 4.595 4.593 4.595 make_images_data 18 8.0 0.001 0.001 3.020 3.030 hybrid_alltoall_any 18 9.0 2.494 2.500 2.978 2.988 mp_alltoall_d11v 27 6.0 2.114 2.118 2.114 2.118 tree_to_linear_d 9 7.0 1.839 1.840 1.839 1.840 dbcsr_data_copy_aa2 18 7.5 1.618 1.624 1.618 1.624 dbcsr_data_release 507 7.7 1.392 1.393 1.392 1.393 jit_kernel_multiply 6 10.0 0.974 1.147 0.974 1.147 dbcsr_checksum 6 5.0 1.022 1.022 1.035 1.035 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=48.492, yerr=0.0 Plot: name="dbcsr_timings_6cpu_1gpu", title="Timings of dbcsr with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="rest", label="rest", y=19.636, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.402, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.638, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.593, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.697, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.526, 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 0.045 0.045 212.573 212.573 qs_mol_dyn_low 1 2.0 0.004 0.004 211.003 211.037 qs_forces 6 3.8 0.001 0.001 131.630 131.630 qs_energies 6 4.8 0.001 0.001 124.132 124.133 scf_env_do_scf 6 5.8 0.000 0.000 117.077 117.077 scf_env_do_scf_inner_loop 113 6.2 0.006 0.008 109.795 109.795 velocity_verlet 5 3.0 0.003 0.003 102.096 102.148 rebuild_ks_matrix 119 8.1 0.001 0.001 90.602 90.603 qs_ks_build_kohn_sham_matrix 119 9.1 0.026 0.026 90.601 90.602 qs_ks_update_qs_env 119 7.3 0.001 0.001 85.493 85.493 fft_wrap_pw1pw2 2059 12.4 0.042 0.044 72.000 72.011 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 69.028 69.060 qs_vxc_create 119 10.1 0.002 0.002 57.450 57.452 xc_vxc_pw_create 119 11.1 1.558 1.560 57.448 57.449 qmmm_el_coupling 6 3.8 0.000 0.000 41.348 41.359 qmmm_elec_with_gaussian 6 4.8 0.037 0.037 41.342 41.353 xc_pw_derive 714 13.1 0.009 0.009 40.214 40.231 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 39.771 39.808 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.535 10.649 38.481 38.510 qmmm_forces 6 3.8 0.001 0.002 35.068 35.068 qmmm_elec_gaussian_low_G 6 6.8 34.845 34.957 34.845 34.957 qmmm_forces_with_gaussian 6 4.8 0.047 0.047 34.082 34.694 pw_gpu_r3dc1d_3d_ps 964 14.0 9.590 9.696 33.465 33.485 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 32.643 33.257 xc_rho_set_and_dset_create 119 12.1 2.471 2.488 28.507 28.530 qmmm_forces_gaussian_low_G 6 6.8 27.446 28.048 27.446 28.048 xc_pw_divergence 119 12.1 0.005 0.005 26.971 26.972 qs_rho_update_rho_low 119 7.3 0.001 0.001 23.957 24.192 calculate_rho_elec 119 8.3 1.115 1.118 23.956 24.191 mp_alltoall_z22v 2059 16.4 18.340 18.669 18.340 18.669 density_rs2pw 119 9.3 0.008 0.008 17.644 17.895 sum_up_and_integrate 119 10.1 0.005 0.005 16.555 16.577 integrate_v_rspace 119 11.1 0.018 0.018 16.374 16.397 x_to_yz 1095 15.8 2.303 2.312 12.272 12.459 dbcsr_multiply_generic 2616 12.3 0.103 0.104 11.288 11.453 potential_pw2rs 119 12.1 0.033 0.034 10.654 10.655 yz_to_x 964 15.0 1.767 1.781 10.139 10.274 multiply_cannon 2616 13.3 0.230 0.230 9.563 9.846 qs_ks_ddapc 119 10.1 0.002 0.002 9.391 9.399 multiply_cannon_loop 2616 14.3 0.274 0.276 9.047 9.330 pw_gpu_sf 1095 15.8 8.917 8.944 8.917 8.944 pw_gpu_fg 964 15.0 8.395 8.461 8.395 8.461 init_scf_loop 6 6.8 0.000 0.000 7.279 7.279 qs_scf_new_mos 113 7.2 0.001 0.001 7.204 7.204 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.204 7.204 ot_scf_mini 113 9.2 0.002 0.002 6.914 6.915 pw_gpu_ffc 1095 15.8 6.741 6.758 6.741 6.758 multiply_cannon_multrec 5232 15.3 3.154 3.187 6.649 6.670 grid_integrate_task_list 119 12.1 5.701 5.724 5.701 5.724 xc_functional_eval 238 13.1 0.003 0.003 5.377 5.383 pw_gpu_cff 964 15.0 5.273 5.289 5.273 5.289 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.197 5.209 qmmm_forces_with_gaussian_LG 6 7.8 5.197 5.209 5.197 5.209 grid_collocate_task_list 119 9.3 5.159 5.175 5.159 5.175 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.143 5.143 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 4.926 5.002 qmmm_elec_with_gaussian_LG 6 7.8 4.926 5.002 4.926 5.002 pw_poisson_solve 125 9.9 0.003 0.003 4.776 4.790 ot_mini 113 10.2 0.001 0.001 4.770 4.771 init_scf_run 6 5.8 0.000 0.000 4.621 4.621 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.621 4.621 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=212.573, 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=111.81700000000001, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=34.845, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=27.446, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.34, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.535, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.59, yerr=0.0 Summary: Performance test took 40 minutes. Status: OK ---> Removed intermediate container 454a0ec7745e ---> 36a592c1e048 Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 6c56e4239624 ---> Removed intermediate container 6c56e4239624 ---> b9fa0ca1531b Step 47/47 : ENTRYPOINT [] ---> Running in 07e060453ed6 ---> Removed intermediate container 07e060453ed6 ---> 2a3d682c62bd [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 2a3d682c62bd 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: 2026-10-15 01:10:51+00:00