StartDate: 2026-07-31 06:06:51+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 678364bc47497351bf4295df58ee914d8434cc09 CommitTime: 2026-07-30 20:53:37 +0200 CommitAuthor: Ziwei Chai CommitSubject: Implement tensorial DFT+U+J and self consistent MTLR (#5631) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=678364bc47497351bf4295df58ee914d8434cc09 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 424.2MB Step 1/46 : FROM nvidia/cuda:12.9.1-devel-ubuntu24.04 12.9.1-devel-ubuntu24.04: Pulling from nvidia/cuda 32f112e3802c: Pulling fs layer 644e9b203583: Pulling fs layer 02559cd4bc8d: Pulling fs layer 2cd52cbb1ebe: Pulling fs layer 6e8af4fd0a07: Pulling fs layer 15a17189b2df: Pulling fs layer 02cb0e091e33: Pulling fs layer 9c3d619183d2: Pulling fs layer 7f7602a82106: Pulling fs layer 5a2aba542b08: Pulling fs layer 6cb9b761b877: Pulling fs layer 15a17189b2df: Waiting 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 2cd52cbb1ebe: Waiting 6e8af4fd0a07: Waiting 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 644e9b203583: Verifying Checksum 644e9b203583: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Verifying Checksum 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 7f7602a82106: Verifying Checksum 7f7602a82106: Download complete 6cb9b761b877: Verifying Checksum 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: Verifying Checksum 15a17189b2df: Download complete 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/46 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/46 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/46 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/46 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/46 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/46 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> ae920e0abda3 Step 8/46 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 94839a704e2d Step 9/46 : RUN mkdir scripts ---> Using cache ---> 433a8b0a0499 Step 10/46 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./scripts/ ---> Using cache ---> c7e42de29b66 Step 11/46 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 1ec62cc7d3a3 Step 12/46 : 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 ---> c7d656c6eae5 Step 13/46 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> f7624467153c Step 14/46 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 0631998b9c97 Step 15/46 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> e777f875a22c Step 16/46 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 6d313bada6c8 Step 17/46 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 61760170fa62 Step 18/46 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 19c3800706ca Step 19/46 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> a3ef239b4ed4 Step 20/46 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> a9aacbe5ec3f Step 21/46 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> c38cbbd52945 Step 22/46 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> 697922a456c1 Step 23/46 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 7449afbb855a Step 24/46 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 53a93a057f2a Step 25/46 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> a39a86f77b44 Step 26/46 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> df29177b0cc1 Step 27/46 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> f0637ab9d2a4 Step 28/46 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> c25f915c149d Step 29/46 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> 2e57c561b637 Step 30/46 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 7dcc3f5c7514 Step 31/46 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> b00a59d03bd2 Step 32/46 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> 76150fbe8250 Step 33/46 : WORKDIR /opt/cp2k ---> Using cache ---> ff2648c9aec3 Step 34/46 : COPY ./src ./src ---> b6cb4a351089 Step 35/46 : COPY ./data ./data ---> 61ffeb128e9e Step 36/46 : COPY ./tools/build_utils ./tools/build_utils ---> 4ff7eae6688b Step 37/46 : COPY ./cmake ./cmake ---> 6f6c9eb757a4 Step 38/46 : COPY ./CMakeLists.txt . ---> 6b6113bf5114 Step 39/46 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 73ab469906c8 Step 40/46 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in b64588cef0c3 ==================== Building CP2K ==================== -- The Fortran compiler identification is GNU 13.3.0 -- The C compiler identification is GNU 13.3.0 -- The CXX compiler identification is GNU 13.3.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/bin/gfortran - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/gcc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/g++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found PkgConfig: /usr/bin/pkg-config (found version "1.8.1") -- Found Python: /usr/bin/python3.12 (found version "3.12.3") found components: Interpreter -- Found MPI_C: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so (found version "5.0") -- Found MPI_CXX: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so (found version "5.0") -- Found MPI_Fortran: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpifort.so (found version "5.0") -- Found MPI: TRUE (found version "5.0") found components: C CXX Fortran -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE -- Found MPI: TRUE (found version "5.0") found components: CXX C Fortran -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: CXX C Fortran -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS) -- Checking for module 'openblas' -- Found openblas, version 0.3.33 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.33/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 -- Using LIBXS + LIBXSMM for Small Matrix Multiplication -- CP2K_WITH_GPU is deprecated in favor of CMAKE_HIP_ARCHITECTURES or CMAKE_CUDA_ARCHITECTURES ------------------------------------------------------------ - DBCSR - ------------------------------------------------------------ -- Found MPI: TRUE (found version "5.0") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- The CUDA compiler identification is NVIDIA 12.9.86 with host compiler GNU 13.3.0 -- Detecting CUDA compiler ABI info -- Detecting CUDA compiler ABI info - done -- Check for working CUDA compiler: /usr/local/cuda/bin/nvcc - skipped -- Detecting CUDA compile features -- Detecting CUDA compile features - done -- Found CUDAToolkit: /usr/local/cuda/targets/x86_64-linux/include (found version "12.9.86") ----------------------------------------------------------- - CUDA - ----------------------------------------------------------- -- GPU architecture number: 70 -- GPU profiling enabled: OFF -- CUDA compiler and libraries found ------------------------------------------------------------ - OPENMP - ------------------------------------------------------------ -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Checking for one of the modules 'elpa_openmp' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "2.1.1") found components: C Fortran -- Found MPI: TRUE (found version "5.0") found components: CXX -- Found OPENBLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.33/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 -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- multicharge: Find installed package -- DFTD4: found version 4.2.0, using v4.2+ API -- toml-f: Find installed package -- s-dftd3: Find installed package -- DFTD4: found version 4.2.0, using v4.2+ API -- Found GSL: /opt/cp2k-toolchain/install/gsl-2.8/include (found version "2.8") -- Checking for one of the modules 'libxc>=3.0.0' -- Found LibXC: /opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxc.a (Required is at least version "3.0.0") -- Found LibSPG: /opt/cp2k-toolchain/install/spglib-2.7.0/lib/libsymspg.a -- Found HDF5: hdf5-shared (found version "2.1.1") 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-0.3.33/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-0.3.33/lib/libopenblas.so;-lm;-ldl -- Checking for one of the modules 'scalapack' -- Checking for one of the modules 'elpa;elpa_openmp;elpa-openmp-2019.05.001;elpa_openmp-2019.11.001;elpa_openmp-2020.05.001;elpa-2019.05.001;elpa-2019.11.001;elpa-2020.05.001' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so -- Checking for module 'libvdwxc>=0.5.0' -- Found libvdwxc, version 0.5.0 -- Checking for module 'fftw3' -- Found fftw3, version 3.3.11 -- Found LibVDWXC: vdwxc;fftw3 (Required is at least version "0.5.0") -- Setting build type to 'Release' as none was specified. -- Performing Test f2008-norm2 -- Performing Test f2008-norm2 - Success -- Performing Test f2008-block_construct -- Performing Test f2008-block_construct - Success -- Performing Test f2008-contiguous -- Performing Test f2008-contiguous - Success -- Performing Test f95-reshape-order-allocatable -- Performing Test f95-reshape-order-allocatable - Success -- FYPP preprocessor found. -- Adding libxs_jit.F from dependency libxs for compilation -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - Vendor: OpenBLAS - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.33/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so - LAPACK - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.33/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so - MPI - Include directories: /opt/cp2k-toolchain/install/mpich-5.0.1/include - Libraries: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so;/opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so - MPI_F08: Enabled - ScaLAPACK - Vendor: auto - Include directories: - Libraries: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a - Hardware acceleration - Backend: CUDA - GPU architectures: 70 - GPU profiling enabled: OFF - GPU-accelerated modules - ELPA: ON - GRID: ON - DBM: ON - PW: ON - LibXC - Include directories: /opt/cp2k-toolchain/install/libxc-7.1.2/include/ - Libraries: /opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxc.a - HDF5 - Include directories: /opt/cp2k-toolchain/install/hdf5-2.1.1/include - Libraries: hdf5-shared - FFTW3 - Include directories: /opt/cp2k-toolchain/install/fftw-3.3.11/include - Libraries: /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a - LIBXS - Include directories: - Libraries: - SpLA - Include directories: /opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include;/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla - Libraries: $;$;$;$;MPI::MPI_CXX;MPI::MPI_C;MPI::MPI_Fortran - SpLA GEMM offloading - DFTD4 - Enabled via TBLITE - Include directories: /opt/cp2k-toolchain/install/tblite-0.7.0/include;/opt/cp2k-toolchain/install/tblite-0.7.0/include/dftd4/GNU-13.3.0 - Libraries: - TBLITE - Include directories: - Libraries: - SIRIUS - Include directories: - Libraries: - COSMA - Include directories: /opt/cp2k-toolchain/install/COSMA-2.8.4-cuda/include - Libraries: MPI::MPI_CXX;costa::costa;$;$;$<$:cosma::BLAS::blas>;$;$<$:Tiled-MM::Tiled-MM>;$<$:Tiled-MM::Tiled-MM>;$<$:semiprof::semiprof>;$<$:cosma::scalapack::scalapack> - Libint2 - Include directories: - Libraries: - LibGint - include directories: /opt/cp2k-toolchain/install/libGint-v1/include - libraries: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a - ELPA - Include directories: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/include/elpa_openmp-2026.02.002 - Libraries: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -------------------------------------------------------------------- - - - Dependencies not included in this build - - - -------------------------------------------------------------------- - DeePMD - PEXSI - ACE (libpace) - Spglib - LibSMEAGOL - MiMiC - DLA-Future - PLUMED - LibFCI - GauXC - Libvori - LibTorch - TREXIO - OpenPMD - GreenX After building and installing CP2K, run the regtests with: /opt/cp2k/tests/do_regtest.py /opt/cp2k/bin psmp -- Configuring done (14.3s) -- Generating done (0.6s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container b64588cef0c3 ---> 53a6cb3799fd Step 41/46 : COPY ./benchmarks ./benchmarks ---> 1909e621a608 Step 42/46 : COPY ./tools/regtesting ./tools/regtesting ---> 956b4e73bfe7 Step 43/46 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 51e31e8a5009 Step 44/46 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 24b20f091d07 ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 cosma libxs libxsmm dbcsr_acc libdftd4 dftd4_v4_2 s_dftd3 mctc-lib tblite sirius offload_cuda spla_gemm_offloading libvdwxc hdf5 libGint ========== Checking Benchmark Inputs ========= Found 83 input files and 0 errors. ========== Running Performance Test ========== Plot: name="total_timings_6cpu_1gpu", title="Total Timings with 6 CPU Cores and 1 GPU", ylabel="time [s]" Running H2O-64.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.028 102.611 102.611 qs_mol_dyn_low 1 2.0 0.004 0.005 102.195 102.198 qs_forces 11 3.9 0.002 0.002 102.145 102.145 qs_energies 11 4.9 0.001 0.001 90.941 90.944 scf_env_do_scf 11 5.9 0.001 0.001 75.655 75.655 scf_env_do_scf_inner_loop 108 6.5 0.007 0.010 64.613 64.613 velocity_verlet 10 3.0 0.002 0.002 63.604 63.623 rebuild_ks_matrix 119 8.3 0.001 0.001 27.933 27.934 qs_ks_build_kohn_sham_matrix 119 9.3 0.021 0.021 27.932 27.933 dbcsr_multiply_generic 2286 12.5 0.155 0.157 25.915 26.030 qs_ks_update_qs_env 119 7.6 0.001 0.001 25.885 25.886 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.541 22.554 calculate_rho_elec 119 8.7 0.891 0.899 22.540 22.553 qs_scf_new_mos 108 7.5 0.001 0.001 21.242 21.242 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.241 21.241 ot_scf_mini 108 9.5 0.003 0.003 19.259 19.259 fft_wrap_pw1pw2 1201 11.6 0.025 0.025 17.297 17.328 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.914 14.931 sum_up_and_integrate 119 10.3 0.003 0.003 14.732 14.834 integrate_v_rspace 119 11.3 0.353 0.357 14.628 14.732 multiply_cannon 2286 13.5 0.353 0.354 12.856 12.877 multiply_cannon_loop 2286 14.5 0.280 0.283 11.722 11.747 density_rs2pw 119 9.7 0.009 0.009 11.234 11.365 make_m2s 4572 13.5 0.048 0.048 11.347 11.358 ot_mini 108 10.5 0.001 0.001 11.200 11.202 make_images 4572 14.5 1.175 1.179 11.164 11.173 init_scf_loop 11 6.9 0.000 0.001 10.957 10.957 grid_collocate_task_list 119 9.7 10.380 10.476 10.380 10.476 pw_gpu_r3dc1d_3d_ps 606 13.1 2.433 2.463 8.896 8.905 pw_gpu_c1dr3d_3d_ps 595 14.2 2.297 2.324 8.368 8.408 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.913 8.044 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.723 7.723 grid_integrate_task_list 119 12.3 7.609 7.713 7.609 7.713 prepare_preconditioner 11 7.9 0.000 0.000 7.567 7.573 make_preconditioner 11 8.9 0.000 0.000 7.567 7.572 init_scf_run 11 5.9 0.000 0.000 6.884 6.884 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.883 6.883 qs_ot_get_derivative 108 11.5 0.002 0.002 6.810 6.810 hybrid_alltoall_any 4725 16.4 4.948 4.953 6.713 6.739 potential_pw2rs 119 12.3 0.038 0.039 6.666 6.669 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.392 6.643 make_images_data 4572 15.5 0.059 0.061 6.607 6.614 multiply_cannon_multrec 4572 15.5 2.025 2.075 6.196 6.210 mp_alltoall_z22v 1201 15.6 4.357 4.445 4.357 4.445 ot_diis_step 108 11.5 0.006 0.007 4.367 4.367 wfi_extrapolate 11 7.9 0.001 0.001 4.149 4.149 build_core_ppl_forces 11 5.9 4.002 4.106 4.002 4.106 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.915 3.965 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.806 3.808 apply_single 119 13.6 0.001 0.001 3.806 3.807 dbcsr_mm_accdrv_process 9594 16.2 0.780 0.943 3.768 3.784 mp_waitall_1 64495 16.9 3.688 3.725 3.688 3.725 dbcsr_complete_redistribute 329 12.2 1.256 1.316 3.383 3.649 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.386 3.462 qs_ot_get_p 119 10.4 0.001 0.001 3.390 3.391 calculate_dm_sparse 119 9.5 0.001 0.001 3.355 3.360 multiply_cannon_sync_h2d 4572 15.5 3.108 3.178 3.108 3.178 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.156 3.157 transfer_rs2pw 487 10.6 0.009 0.009 2.683 2.842 pw_poisson_solve 119 10.3 0.003 0.003 2.788 2.796 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.765 2.765 yz_to_x 606 14.1 0.474 0.479 2.701 2.751 x_to_yz 595 15.2 0.519 0.524 2.649 2.677 qs_create_task_list 11 7.9 0.000 0.000 2.506 2.628 generate_qs_task_list 11 8.9 1.170 1.170 2.505 2.627 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.614 2.621 jit_kernel_multiply 12 15.7 2.379 2.532 2.379 2.532 cp_fm_cholesky_invert 11 10.9 2.414 2.414 2.414 2.414 transfer_rs2pw_140 130 11.5 1.587 1.603 2.239 2.407 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.359 2.360 pw_gpu_fg 606 14.1 2.309 2.314 2.309 2.314 calculate_first_density_matrix 1 7.0 0.000 0.000 2.294 2.294 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.238 2.240 qs_ot_p2m_diag 50 11.0 0.087 0.090 2.186 2.188 dbcsr_special_finalize 6858 15.5 0.042 0.042 2.143 2.149 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=102.611, yerr=0.0 Plot: name="H2O-64_timings_6cpu_1gpu", title="Timings of H2O-64 with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="rest", label="rest", y=71.315, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.38, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.609, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.948, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.357, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.002, 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 0.027 0.027 93.532 93.532 qs_mol_dyn_low 1 2.0 0.004 0.004 93.059 93.061 qs_forces 11 3.9 0.002 0.002 93.011 93.011 qs_energies 11 4.9 0.001 0.001 81.964 81.966 scf_env_do_scf 11 5.9 0.001 0.001 66.046 66.046 velocity_verlet 10 3.0 0.002 0.002 59.175 59.192 scf_env_do_scf_inner_loop 96 6.5 0.005 0.008 54.968 54.968 rebuild_ks_matrix 107 8.3 0.001 0.001 25.377 25.381 qs_ks_build_kohn_sham_matrix 107 9.3 0.018 0.018 25.376 25.380 dbcsr_multiply_generic 1966 12.4 0.129 0.130 23.669 23.686 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.183 23.186 qs_scf_new_mos 96 7.5 0.001 0.001 18.854 18.868 qs_scf_loop_do_ot 96 8.5 0.001 0.001 18.853 18.867 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.815 17.835 calculate_rho_elec 107 8.7 0.781 0.787 17.814 17.834 ot_scf_mini 96 9.5 0.003 0.003 17.071 17.075 fft_wrap_pw1pw2 1081 11.6 0.021 0.022 15.508 15.532 sum_up_and_integrate 107 10.3 0.002 0.002 13.597 13.610 integrate_v_rspace 107 11.3 0.318 0.320 13.510 13.524 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.346 13.379 multiply_cannon 1966 13.4 0.292 0.293 11.899 12.047 init_scf_loop 11 6.9 0.000 0.000 10.996 10.996 multiply_cannon_loop 1966 14.4 0.234 0.235 10.865 10.920 make_m2s 3932 13.4 0.040 0.040 10.270 10.379 make_images 3932 14.4 1.070 1.116 10.112 10.221 density_rs2pw 107 9.7 0.007 0.007 10.015 10.121 ot_mini 96 10.5 0.001 0.001 9.973 9.976 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.586 8.587 pw_gpu_r3dc1d_3d_ps 546 13.1 2.193 2.245 8.009 8.009 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.718 7.861 prepare_preconditioner 11 7.9 0.000 0.000 7.587 7.598 make_preconditioner 11 8.9 0.000 0.000 7.587 7.598 pw_gpu_c1dr3d_3d_ps 535 14.2 2.044 2.073 7.473 7.497 grid_integrate_task_list 107 12.3 7.251 7.264 7.251 7.264 grid_collocate_task_list 107 9.7 6.989 7.063 6.989 7.063 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.425 6.669 init_scf_run 11 5.9 0.000 0.000 6.661 6.661 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.660 6.660 hybrid_alltoall_any 4079 16.3 4.447 4.539 6.207 6.230 qs_ot_get_derivative 96 11.5 0.001 0.001 6.037 6.041 make_images_data 3932 15.4 0.049 0.050 6.020 6.025 multiply_cannon_multrec 3932 15.4 1.846 1.852 5.939 5.967 potential_pw2rs 107 12.3 0.033 0.034 5.941 5.944 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.289 4.459 mp_alltoall_z22v 1081 15.6 3.874 4.000 3.874 4.000 build_core_ppl_forces 11 5.9 3.865 3.979 3.865 3.979 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.877 3.926 ot_diis_step 96 11.5 0.005 0.005 3.915 3.915 wfi_extrapolate 11 7.9 0.001 0.001 3.842 3.842 dbcsr_mm_accdrv_process 8450 16.1 0.741 0.897 3.721 3.722 dbcsr_complete_redistribute 317 12.2 1.245 1.248 3.448 3.692 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.539 3.545 apply_single 107 13.6 0.001 0.001 3.539 3.545 qs_create_task_list 11 7.9 0.000 0.000 3.413 3.536 generate_qs_task_list 11 8.9 1.439 1.452 3.413 3.536 mp_waitall_1 55487 16.8 3.336 3.472 3.336 3.472 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.179 3.179 calculate_dm_sparse 107 9.5 0.001 0.001 3.157 3.175 qs_ot_get_p 107 10.4 0.001 0.001 2.905 2.912 multiply_cannon_sync_h2d 3932 15.4 2.830 2.837 2.830 2.837 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.775 2.801 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.769 2.772 jit_kernel_multiply 12 15.7 2.446 2.606 2.446 2.606 transfer_rs2pw 439 10.6 0.008 0.008 2.385 2.529 yz_to_x 546 14.1 0.421 0.425 2.410 2.493 pw_poisson_solve 107 10.3 0.003 0.003 2.452 2.455 x_to_yz 535 15.2 0.459 0.461 2.344 2.380 calculate_first_density_matrix 1 7.0 0.000 0.000 2.379 2.379 cp_fm_cholesky_invert 11 10.9 2.337 2.337 2.337 2.337 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.249 2.250 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.202 2.228 transfer_rs2pw_140 118 11.5 1.408 1.424 1.991 2.143 pw_gpu_fg 546 14.1 2.074 2.087 2.074 2.087 build_core_ppl 11 7.9 1.983 2.031 1.983 2.031 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.013 2.014 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.719 1.961 build_kinetic_matrix_low 22 6.9 1.813 1.829 1.914 1.932 qs_ot_p2m_diag 44 11.0 0.073 0.075 1.888 1.890 dbcsr_special_finalize 5898 15.4 0.036 0.037 1.882 1.883 build_overlap_matrix_low 22 6.9 1.775 1.780 1.867 1.872 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=93.532, yerr=0.0 Plot: name="H2O-64_nonortho_timings_6cpu_1gpu", title="Timings of H2O-64_nonortho with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="rest", label="rest", y=67.106, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.251, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.989, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.447, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=3.874, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=3.865, 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 0.047 244.872 244.872 qs_mol_dyn_low 1 2.0 0.004 0.005 244.146 244.149 qs_forces 11 3.9 0.002 0.002 244.096 244.096 qs_energies 11 4.9 0.001 0.001 212.787 212.787 velocity_verlet 10 3.0 0.002 0.002 192.163 192.181 scf_env_do_scf 11 5.9 0.001 0.002 191.982 191.983 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 167.772 167.772 rebuild_ks_matrix 117 8.5 0.001 0.001 127.102 127.106 qs_ks_build_kohn_sham_matrix 117 9.5 0.020 0.020 127.101 127.105 qs_ks_update_qs_env 120 7.8 0.001 0.001 113.167 113.172 fft_wrap_pw1pw2 2000 12.9 0.048 0.048 71.609 71.614 fft_wrap_pw1pw2_200 1298 14.3 0.009 0.009 67.914 67.940 qs_vxc_create 117 10.5 0.004 0.004 67.473 67.521 xc_vxc_pw_create 117 11.5 1.466 1.476 67.470 67.518 qs_rho_update_rho_low 117 7.9 0.001 0.001 62.226 62.234 calculate_rho_elec 117 8.9 1.219 1.221 62.225 62.233 sum_up_and_integrate 117 10.5 0.003 0.003 44.996 45.061 integrate_v_rspace 117 11.5 0.216 0.217 44.802 44.868 grid_collocate_task_list 117 9.9 42.148 42.248 42.148 42.248 xc_pw_derive 702 13.5 0.011 0.011 39.868 39.927 xc_rho_set_and_dset_create 117 12.5 0.947 0.950 39.134 39.175 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.751 10.779 38.388 38.388 grid_integrate_task_list 117 12.5 33.359 33.433 33.359 33.433 pw_gpu_r3dc1d_3d_ps 947 14.5 9.673 9.739 33.161 33.165 xc_pw_divergence 117 12.5 0.006 0.006 26.447 26.449 init_scf_loop 14 6.8 0.001 0.001 24.147 24.147 mp_alltoall_z22v 2000 16.9 18.909 19.090 18.909 19.090 density_rs2pw 117 9.9 0.009 0.009 18.826 18.922 dbcsr_multiply_generic 2035 12.5 0.144 0.144 18.201 18.261 xc_functional_eval 117 13.5 0.002 0.002 17.413 17.413 pbe_lda_eval 117 14.5 17.411 17.411 17.411 17.411 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 16.420 16.599 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.705 14.706 qs_scf_new_mos 106 7.8 0.001 0.001 13.543 13.546 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.542 13.545 x_to_yz 1053 16.2 2.605 2.610 12.740 12.847 ot_scf_mini 106 9.8 0.003 0.003 12.133 12.134 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.300 11.300 potential_pw2rs 117 12.5 0.059 0.059 11.226 11.233 yz_to_x 947 15.5 1.858 1.873 10.633 10.687 multiply_cannon 2035 13.5 0.304 0.306 9.125 9.142 init_scf_run 11 5.9 0.000 0.000 9.012 9.012 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.011 9.011 pw_gpu_sf 1053 16.2 8.570 8.605 8.570 8.605 build_core_ppl_forces 11 5.9 8.400 8.580 8.400 8.580 prepare_preconditioner 14 7.8 0.000 0.000 8.434 8.436 make_preconditioner 14 8.8 0.000 0.000 8.434 8.436 multiply_cannon_loop 2035 14.5 0.249 0.251 8.106 8.132 pw_gpu_fg 947 15.5 8.031 8.048 8.031 8.048 make_m2s 4070 13.5 0.045 0.046 7.568 7.582 make_images 4070 14.5 0.993 0.997 7.387 7.402 ot_mini 106 10.8 0.001 0.001 7.398 7.400 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.170 7.247 wfi_extrapolate 11 7.9 0.002 0.002 7.045 7.045 pw_gpu_ffc 1053 16.2 6.309 6.353 6.309 6.353 build_kinetic_matrix_low 22 6.9 5.136 5.157 5.227 5.250 build_overlap_matrix_low 22 6.9 5.000 5.012 5.081 5.094 pw_poisson_solve 117 10.5 0.003 0.003 4.807 4.816 pw_gpu_cff 947 15.5 4.763 4.765 4.763 4.765 qs_ot_get_derivative 106 11.8 0.002 0.002 4.589 4.591 transfer_rs2pw 479 10.8 0.009 0.010 4.353 4.540 multiply_cannon_multrec 4070 15.5 1.717 1.749 4.198 4.229 make_full_single_inverse 14 9.8 0.002 0.002 4.192 4.193 pw_derive 1053 13.8 4.138 4.140 4.138 4.140 make_images_data 4070 15.5 0.054 0.054 3.980 3.982 hybrid_alltoall_any 4213 16.4 2.796 2.815 3.968 3.968 transfer_rs2pw_200 128 11.7 2.617 2.637 3.628 3.819 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.744 3.797 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.484 3.633 mp_waitall_1 57459 16.9 3.394 3.448 3.394 3.448 build_core_ppl 11 7.9 3.231 3.288 3.231 3.288 transfer_pw2rs 479 13.4 0.007 0.007 3.133 3.136 pw_copy 1755 13.0 2.803 2.812 2.803 2.812 ot_diis_step 106 11.8 0.005 0.005 2.788 2.788 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.691 2.722 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.649 2.649 dbcsr_sym_matrix_vector_mult 1269 12.5 0.036 0.036 2.608 2.609 transfer_pw2rs_200 128 14.1 1.638 1.643 2.517 2.520 gev_build_subspace 23 11.5 0.010 0.011 2.445 2.445 qs_create_task_list 11 7.9 0.000 0.000 2.413 2.439 generate_qs_task_list 11 8.9 1.342 1.350 2.413 2.439 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.405 2.411 apply_single 120 13.8 0.001 0.001 2.404 2.411 dbcsr_complete_redistribute 323 11.8 0.905 0.930 2.179 2.370 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.268 2.276 2.274 2.282 pw_poisson_set 118 11.5 0.005 0.005 2.195 2.203 dbcsr_mm_accdrv_process 9388 16.2 0.466 0.610 2.200 2.202 calculate_dm_sparse 117 9.7 0.001 0.001 2.109 2.111 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.030 2.032 multiply_cannon_sync_h2d 4070 15.5 1.827 1.920 1.827 1.920 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.913 1.915 pw_integral_ab_c1d_c1d_gs 117 11.5 1.805 1.810 1.831 1.834 qs_ot_get_p 120 10.5 0.001 0.001 1.686 1.695 pw_axpy 1170 12.0 1.631 1.633 1.631 1.633 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.472 1.524 dbcsr_special_finalize 6105 15.5 0.035 0.035 1.503 1.506 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.310 1.461 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.429 1.432 mp_sendrecv_dv 479 12.8 1.232 1.400 1.232 1.400 dbcsr_merge_single_wm 4070 16.5 0.134 0.135 1.391 1.393 jit_kernel_multiply 13 15.1 1.233 1.372 1.233 1.372 calculate_rho_core 11 7.9 0.162 0.163 1.280 1.359 cp_fm_cholesky_invert 14 10.8 1.335 1.335 1.335 1.335 multiply_cannon_metrocomm1 4070 15.5 0.012 0.012 1.258 1.300 dbcsr_dot 1125 12.2 1.154 1.158 1.222 1.225 calculate_first_density_matrix 1 7.0 0.000 0.000 1.145 1.145 transfer_dbcsr_to_fm 14 10.8 0.001 0.001 0.981 1.025 dbcsr_sort_data 4070 17.5 0.988 0.989 0.988 0.989 dbcsr_finalize 4628 13.9 0.060 0.060 0.922 0.961 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.933 0.934 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.757 0.903 dbcsr_merge_all 4098 15.1 0.183 0.185 0.814 0.853 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.822 0.823 dbcsr_copy 7812 13.3 0.202 0.202 0.801 0.808 qs_ot_p2m_diag 19 11.0 0.036 0.037 0.791 0.791 build_core_ppnl_forces 11 5.9 0.770 0.781 0.770 0.781 mp_alltoall_d11v 1899 13.8 0.767 0.779 0.767 0.779 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.768 0.770 calculate_ptrace_kp 234 9.5 0.001 0.001 0.767 0.769 grid_create_task_list 11 9.9 0.752 0.761 0.752 0.761 cp_fm_cholesky_decompose 28 10.5 0.692 0.736 0.692 0.736 mp_sum_d 3821 11.6 0.468 0.709 0.468 0.709 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.696 0.699 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.667 0.667 cp_fm_uplo_to_full 47 13.4 0.507 0.660 0.507 0.660 make_images_pack 4070 15.5 0.637 0.638 0.651 0.652 qs_init_subsys 1 2.0 0.001 0.001 0.642 0.642 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 0.634 0.635 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.632 0.633 cp_fm_diag_elpa_base 19 14.0 0.622 0.624 0.631 0.632 pw_grid_setup 4 6.0 0.000 0.000 0.609 0.610 pw_grid_setup_internal 4 7.0 0.007 0.007 0.598 0.600 transfer_rs2pw_70 117 11.9 0.391 0.392 0.563 0.566 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.563 0.564 make_basis_sm 14 9.3 0.001 0.001 0.554 0.555 pw_zero 585 13.0 0.548 0.552 0.548 0.552 dbcsr_copy_into_existing 22 7.9 0.543 0.550 0.543 0.550 acc_transpose_blocks 4070 15.5 0.023 0.023 0.521 0.526 dbcsr_mm_accdrv_process_sort 9388 17.2 0.502 0.505 0.502 0.505 pw_grid_sort 4 8.0 0.356 0.359 0.481 0.486 transfer_pw2rs_70 117 14.5 0.314 0.315 0.477 0.477 calculate_ecore_overlap 22 5.9 0.001 0.001 0.244 0.450 dbcsr_sort_indices 10929 16.5 0.423 0.424 0.423 0.424 mp_sum_l 6134 13.5 0.334 0.421 0.334 0.421 parallel_gemm_fm_cosma 96 8.9 0.416 0.417 0.416 0.417 compute_matrix_w 11 5.9 0.000 0.000 0.404 0.406 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.404 0.406 dbcsr_data_copy_aa2 2343 15.5 0.387 0.401 0.387 0.401 ot_scf_init 14 7.8 0.002 0.002 0.388 0.391 reorthogonalize_vectors 10 9.0 0.000 0.000 0.390 0.391 mp_alltoall_i22 633 13.6 0.201 0.355 0.201 0.355 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.232 0.233 0.349 0.350 dbcsr_desymmetrize_deep 143 11.8 0.089 0.090 0.334 0.335 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.321 0.323 dbcsr_add_d 1795 13.1 0.003 0.003 0.319 0.320 dbcsr_add_anytype 1795 14.1 0.171 0.173 0.316 0.316 pw_scale 468 12.0 0.304 0.310 0.304 0.310 distribute_tasks 11 9.9 0.303 0.306 0.303 0.306 integrate_v_core_rspace 11 7.9 0.067 0.067 0.297 0.299 setup_rec_index_2d 4070 14.5 0.294 0.295 0.294 0.295 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.280 0.281 dbcsr_mm_multrec_finalize 2035 17.5 0.022 0.022 0.275 0.276 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.261 0.267 pw_multiply_with 117 11.5 0.262 0.263 0.262 0.263 dbcsr_mm_sched_finalize 2035 18.5 0.249 0.249 0.254 0.254 dbcsr_make_untransposed_blocks 2481 13.4 0.233 0.234 0.245 0.246 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=244.872, 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=122.29400000000001, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.148, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.359, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.909, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=17.411, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.751, 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 0.190 0.191 1019.447 1019.447 qs_mol_dyn_low 1 2.0 0.004 0.004 1017.207 1017.210 qs_forces 11 3.9 0.002 0.002 1017.158 1017.158 qs_energies 11 4.9 0.001 0.001 914.979 914.980 scf_env_do_scf 11 5.9 0.001 0.002 876.412 876.413 velocity_verlet 10 3.0 0.002 0.002 811.186 811.204 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 786.312 786.312 rebuild_ks_matrix 117 8.5 0.001 0.001 738.890 738.893 qs_ks_build_kohn_sham_matrix 117 9.5 0.021 0.021 738.889 738.892 qs_ks_update_qs_env 119 7.8 0.001 0.001 650.584 650.584 qs_vxc_create 117 10.5 0.004 0.004 499.051 499.064 xc_vxc_pw_create 117 11.5 4.566 4.567 499.047 499.061 fft_wrap_pw1pw2 3053 12.6 0.071 0.071 429.160 429.551 fft_wrap_pw1pw2_400 1649 13.9 0.010 0.011 411.264 411.659 xc_rho_set_and_dset_create 117 12.5 5.929 5.930 371.751 371.971 xc_functional_eval 234 13.5 0.003 0.004 269.931 270.186 libxc_lda_eval 234 14.5 269.921 270.176 269.927 270.182 qs_rho_update_rho_low 117 7.9 0.001 0.001 225.402 225.408 calculate_rho_elec 234 8.9 6.680 6.683 225.401 225.406 pw_gpu_c1dr3d_3d_ps 1521 15.1 118.522 118.723 214.783 214.861 pw_gpu_r3dc1d_3d_ps 1532 14.1 120.409 120.595 214.288 214.602 sum_up_and_integrate 117 10.5 0.005 0.005 186.329 186.564 integrate_v_rspace 234 11.5 0.430 0.434 185.457 185.694 xc_pw_derive 702 13.5 0.011 0.012 184.369 184.617 density_rs2pw 234 9.9 0.020 0.021 163.975 164.396 xc_pw_divergence 117 12.5 0.006 0.007 121.467 121.715 potential_pw2rs 234 12.5 0.286 0.291 96.675 96.782 init_scf_loop 13 6.8 0.001 0.001 90.035 90.036 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 89.057 89.058 grid_integrate_task_list 234 12.5 88.351 88.698 88.351 88.698 mp_alltoall_z22v 3053 16.6 70.887 70.972 70.887 70.972 grid_collocate_task_list 234 9.9 54.605 55.007 54.605 55.007 yz_to_x 1532 15.1 7.784 7.797 44.551 44.685 x_to_yz 1521 16.1 9.567 9.597 43.687 43.722 transfer_rs2pw 947 10.9 0.020 0.021 35.480 35.924 pw_gpu_sf 1521 16.1 31.917 31.999 31.917 31.999 pw_gpu_fg 1532 15.1 31.910 31.936 31.910 31.936 transfer_rs2pw_400 245 11.8 25.640 25.783 31.056 31.491 transfer_pw2rs 947 13.5 0.016 0.016 29.100 29.104 transfer_pw2rs_400 245 14.3 20.879 21.020 25.843 25.851 init_scf_run 11 5.9 0.000 0.000 24.719 24.719 scf_env_initial_rho_setup 11 6.9 0.000 0.001 24.718 24.718 wfi_extrapolate 11 7.9 0.002 0.002 21.050 21.050 pw_gpu_ffc 1521 16.1 20.630 20.636 20.630 20.636 dbcsr_multiply_generic 2100 12.6 0.143 0.144 18.597 18.838 pw_poisson_solve 117 10.5 0.004 0.004 17.557 17.561 pw_gpu_cff 1532 15.1 17.266 17.296 17.266 17.296 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.034 14.054 qs_scf_new_mos 106 7.8 0.001 0.001 13.451 13.454 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.451 13.453 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.358 13.358 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 12.986 13.116 pw_derive 1053 13.8 12.456 12.464 12.456 12.464 ot_scf_mini 106 9.8 0.003 0.003 12.059 12.060 pw_copy 2223 13.1 9.450 9.466 9.450 9.466 multiply_cannon 2100 13.6 0.303 0.303 9.201 9.216 mp_waitall_1 59747 17.0 8.382 8.498 8.382 8.498 pw_integral_ab_c1d_c1d_gs 117 11.5 8.010 8.147 8.208 8.213 multiply_cannon_loop 2100 14.6 0.250 0.252 8.194 8.195 prepare_preconditioner 13 7.8 0.000 0.000 8.065 8.068 make_preconditioner 13 8.8 0.000 0.000 8.065 8.068 make_m2s 4200 13.6 0.043 0.043 7.420 7.431 ot_mini 106 10.8 0.001 0.001 7.325 7.327 make_images 4200 14.6 0.986 0.988 7.242 7.253 mp_sendrecv_dv 947 12.9 6.580 7.151 6.580 7.151 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.028 7.071 pw_poisson_set 118 11.5 0.006 0.006 6.925 6.929 build_core_ppl_forces 11 5.9 6.053 6.171 6.053 6.171 pw_axpy 1638 11.7 6.061 6.062 6.061 6.062 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 5.960 5.999 calculate_rho_core 11 7.9 0.445 0.449 5.013 5.054 qs_ot_get_derivative 106 11.8 0.002 0.002 4.589 4.590 build_kinetic_matrix_low 22 6.9 4.418 4.431 4.502 4.514 build_overlap_matrix_low 22 6.9 4.323 4.325 4.401 4.403 multiply_cannon_multrec 4200 15.6 1.758 1.770 4.280 4.291 hybrid_alltoall_any 4338 16.5 2.731 2.734 3.914 3.927 make_images_data 4200 15.6 0.052 0.052 3.897 3.904 make_full_single_inverse 13 9.8 0.002 0.002 3.901 3.901 transfer_rs2pw_140 234 11.9 2.788 2.804 3.723 3.741 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.412 3.547 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.910 2.935 ot_diis_step 106 11.8 0.005 0.005 2.715 2.715 transfer_pw2rs_140 234 14.5 1.695 1.702 2.629 2.632 build_core_ppl 11 7.9 2.497 2.534 2.497 2.534 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.435 2.435 dbcsr_sym_matrix_vector_mult 1206 12.5 0.033 0.034 2.402 2.403 dbcsr_complete_redistribute 312 11.8 0.967 0.988 2.230 2.383 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.320 2.324 apply_single 119 13.8 0.001 0.001 2.320 2.323 dbcsr_mm_accdrv_process 9484 16.3 0.478 0.630 2.249 2.272 gev_build_subspace 22 11.5 0.010 0.010 2.246 2.246 pw_zero 702 12.6 2.221 2.226 2.221 2.226 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.114 2.115 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.098 2.104 2.103 2.109 calculate_dm_sparse 117 9.7 0.001 0.001 2.096 2.098 qs_init_subsys 1 2.0 0.001 0.001 1.976 1.976 qs_env_setup 1 3.0 0.000 0.000 1.969 1.970 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 1.968 1.969 pw_env_rebuild 1 5.0 0.000 0.000 1.968 1.969 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.940 1.943 pw_grid_setup 4 6.0 0.000 0.000 1.906 1.907 pw_grid_setup_internal 4 7.0 0.020 0.021 1.874 1.876 qs_create_task_list 11 7.9 0.000 0.000 1.779 1.868 generate_qs_task_list 11 8.9 0.902 0.912 1.779 1.868 multiply_cannon_sync_h2d 4200 15.6 1.814 1.827 1.814 1.827 qs_ot_get_p 119 10.6 0.001 0.001 1.690 1.691 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.644 1.669 pw_grid_sort 4 8.0 1.153 1.157 1.550 1.557 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.468 1.468 dbcsr_special_finalize 6300 15.6 0.034 0.035 1.457 1.462 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.295 1.429 jit_kernel_multiply 13 15.1 1.264 1.398 1.264 1.398 dbcsr_merge_single_wm 4200 16.6 0.130 0.133 1.345 1.350 integrate_v_core_rspace 11 7.9 0.149 0.150 1.326 1.327 multiply_cannon_metrocomm1 4200 15.6 0.012 0.012 1.247 1.256 mp_sum_d 3885 11.5 0.933 1.211 0.933 1.211 cp_fm_cholesky_invert 13 10.8 1.205 1.205 1.205 1.205 dbcsr_dot 1134 12.2 1.132 1.140 1.194 1.194 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.171 1.190 calculate_first_density_matrix 1 7.0 0.000 0.000 1.189 1.190 pw_scale 585 11.9 1.092 1.096 1.092 1.096 mp_sum_l 6329 13.5 0.824 1.059 0.824 1.059 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1019.447, yerr=0.0 Plot: name="w64SCAN_timings_6cpu_1gpu", title="Timings of w64SCAN with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="rest", label="rest", y=351.35699999999997, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_lda_eval", label="libxc_lda_eval", y=269.921, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=120.409, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=118.522, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.351, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=70.887, 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 0.019 0.021 102.180 102.180 qs_energies 1 2.0 0.000 0.000 101.834 101.835 mp2_main 1 3.0 0.000 0.000 95.199 95.200 mp2_gpw_main 1 4.0 0.000 0.000 93.480 93.481 rpa_ri_compute_en 1 5.0 0.000 0.000 86.381 86.382 rpa_num_int 1 6.0 0.001 0.001 86.372 86.374 dbt_total 2336 9.6 0.020 0.021 68.733 68.734 compute_mat_P_omega 1 7.0 0.002 0.002 68.631 68.632 compute_mat_P_omega_contract 10 8.0 5.336 5.357 68.313 68.325 dbt_contract 787 11.0 0.046 0.046 45.395 45.396 dbt_tas_total 1149 12.2 0.135 0.137 35.599 35.599 dbt_tas_multiply 807 12.1 0.003 0.003 34.897 34.897 dbt_tas_dbm 807 14.1 0.005 0.005 27.374 27.374 dbm_multiply 807 16.1 26.081 26.214 26.081 26.214 compute_mat_P_omega_calc_M_occ 250 9.0 5.320 5.346 23.911 23.911 dbt_copy 1107 10.7 0.065 0.066 23.687 23.690 dbt_tas_mm_1N 524 15.1 0.002 0.003 17.700 17.918 dbt_reshape 594 11.8 6.454 6.572 15.864 15.938 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 14.962 14.962 compute_QP_energies 1 7.0 0.000 0.000 12.031 12.031 compute_self_energy_cubic_gw 1 8.0 0.125 0.128 12.031 12.031 dbt_tas_reserve_blocks_index 3266 14.3 0.642 0.649 10.299 10.365 dbm_reserve_blocks 3634 15.3 9.940 9.996 9.940 9.996 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.789 8.789 dbt_crop 1042 12.0 6.386 6.432 8.555 8.637 dbt_reserve_blocks_index 2347 13.0 0.304 0.304 8.606 8.628 dbt_reserve_blocks_index_array 2289 12.1 0.011 0.011 8.411 8.452 mp_waitall_2 2656 15.9 7.634 7.644 7.634 7.644 dbt_tas_mm_2 251 15.0 0.002 0.003 7.501 7.501 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 7.089 7.089 dbt_communicate_buffer 594 12.8 0.011 0.011 6.947 6.949 scf_env_do_scf 1 3.0 0.000 0.000 6.092 6.092 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.092 6.092 contract_cubic_gw 21 9.0 0.000 0.000 5.711 5.711 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.402 5.404 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.309 5.321 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.476 4.509 dbt_tas_copy 511 11.5 2.458 2.468 4.284 4.383 multiply_cannon 30 9.1 0.006 0.007 4.285 4.314 multiply_cannon_loop 30 10.1 0.004 0.004 4.232 4.262 multiply_cannon_multrec 60 11.1 0.226 0.233 3.646 3.697 dbcsr_mm_accdrv_process 328 12.3 0.021 0.021 3.145 3.200 jit_kernel_multiply 17 11.6 3.118 3.173 3.118 3.173 qs_scf_new_mos 17 5.0 0.000 0.000 3.068 3.095 get_2c_integrals 1 6.0 0.000 0.000 2.839 2.839 trace_sigma_gw 21 9.0 0.351 0.357 2.616 2.616 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.503 2.503 qs_ks_build_kohn_sham_matrix 18 6.9 0.002 0.002 2.496 2.497 mp_sync 8688 11.6 2.443 2.487 2.443 2.487 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.466 2.467 rebuild_ks_matrix 17 6.0 0.000 0.000 2.458 2.459 convert_to_new_pgrid 2421 14.1 0.035 0.036 2.386 2.391 dbm_copy 1614 15.1 2.351 2.356 2.351 2.356 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.216 0.218 2.207 2.349 dbt_split_copyback 70 10.6 0.886 0.889 2.225 2.240 build_3c_integrals 5 6.0 1.414 1.450 2.034 2.176 compute_2c_integrals 1 7.0 0.000 0.000 2.083 2.083 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=102.18, 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=45.68500000000001, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=26.081, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=9.94, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=7.634, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=6.454, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.386, 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 0.020 0.021 190.359 190.359 qs_forces 1 2.0 0.000 0.000 189.915 189.915 rebuild_ks_matrix 7 6.6 0.000 0.000 185.974 185.974 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 185.974 185.974 hfx_ks_matrix 7 8.6 0.000 0.000 182.096 182.106 dbt_total 849 11.0 0.008 0.009 135.147 135.147 hfx_ri_update_ks 7 9.6 0.000 0.000 103.580 103.580 hfx_ri_update_ks_Pmat 7 10.6 21.469 21.505 103.575 103.575 qs_energies 1 3.0 0.000 0.000 98.783 98.783 scf_env_do_scf 1 4.0 0.000 0.000 96.877 96.877 qs_ks_update_qs_env 8 6.0 0.000 0.000 94.887 94.887 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 91.095 91.095 hfx_ri_update_forces 1 7.0 1.031 1.033 78.514 78.524 dbt_contract 207 12.4 0.048 0.049 76.545 76.546 dbt_tas_total 369 13.4 0.074 0.075 63.241 63.241 dbt_tas_multiply 216 13.5 0.001 0.001 60.514 60.514 dbt_copy 423 11.8 0.043 0.044 54.205 54.280 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 52.295 52.295 dbt_tas_dbm 216 15.5 0.002 0.002 47.498 47.498 hfx_ri_forces_Pmat_3c 1 8.0 3.523 3.530 45.383 45.410 dbm_multiply 216 17.5 44.793 45.119 44.793 45.119 init_scf_loop 2 5.0 0.000 0.000 44.581 44.581 dbt_reshape 175 13.2 18.100 18.160 41.115 41.321 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 29.078 29.078 precalc_derivatives 1 8.0 1.872 1.875 27.336 27.338 mp_waitall_2 1022 16.5 20.989 20.998 20.989 20.998 dbt_tas_mm_2 91 16.5 0.001 0.001 20.038 20.038 dbt_tas_reserve_blocks_index 1323 15.4 1.619 1.623 17.700 17.860 dbt_communicate_buffer 175 14.2 0.004 0.004 17.385 17.427 dbm_reserve_blocks 1491 16.3 16.691 16.851 16.691 16.851 dbt_crop 372 13.7 12.288 12.391 15.880 16.054 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 16.001 16.001 dbt_tas_mm_3T 77 17.1 0.000 0.001 14.937 15.221 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 14.547 14.547 build_3c_derivatives 3 9.0 2.169 2.209 14.538 14.540 dbt_reserve_blocks_index 889 14.5 0.572 0.573 14.193 14.204 dbt_reserve_blocks_index_array 859 13.5 0.007 0.007 13.919 13.936 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 13.750 13.750 dbt_tas_mm_3N 37 15.4 0.000 0.000 10.426 10.503 dbt_tas_copy 248 12.5 4.164 4.165 8.023 8.169 mp_sync 2901 12.8 5.861 6.136 5.861 6.136 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.257 5.257 dbt_tas_replicate 168 15.1 2.174 2.189 4.738 4.763 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.515 4.519 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.673 1.688 4.383 4.397 dbt_tas_reserve_blocks_templat 266 13.6 0.100 0.102 3.906 4.055 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=190.359, 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=68.31700000000001, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=44.793, 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=21.469, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=20.989, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=18.1, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=16.691, 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 0.010 0.011 104.131 104.131 qs_energies 1 2.0 0.000 0.000 103.947 103.947 mp2_main 1 3.0 0.000 0.000 96.906 96.906 mp2_gpw_main 1 4.0 0.001 0.001 96.503 96.503 mp2_ri_gpw_compute_in 1 5.0 0.557 0.563 51.676 51.719 mp2_ri_gpw_compute_en 1 5.0 0.094 0.094 44.766 44.808 mp2_ri_gpw_compute_in_loop 1 6.0 0.014 0.014 43.361 43.399 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.926 12.998 42.106 42.109 dbcsr_multiply_generic 2666 8.0 0.165 0.168 22.726 22.969 ao_to_mo_and_store_B_mult_1 1328 7.0 0.014 0.015 21.804 22.047 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.740 0.742 17.067 17.126 local_gemm 1040 8.0 16.327 16.387 16.327 16.387 mp2_eri_3c_integrate_gpw 1328 7.0 0.018 0.020 15.876 16.144 make_m2s 5332 9.0 0.057 0.059 12.674 13.085 make_images 5332 10.0 2.208 2.216 12.488 12.893 multiply_cannon 2666 9.0 0.413 0.415 9.373 10.034 hybrid_alltoall_any 6683 11.6 8.420 8.789 8.694 9.065 make_images_data 5332 11.0 0.070 0.070 8.604 8.979 multiply_cannon_loop 2666 10.0 0.203 0.207 8.142 8.731 integrate_v_rspace 1338 8.0 1.051 1.061 7.851 7.952 fft_wrap_pw1pw2 26668 10.4 0.144 0.147 7.778 7.948 get_2c_integrals 1 6.0 0.004 0.005 7.744 7.757 compute_2c_integrals 1 7.0 0.007 0.008 7.178 7.178 collocate_function 1328 8.0 4.964 4.971 6.927 7.080 compute_2c_integrals_loop_lm 1 8.0 0.014 0.023 6.982 7.000 mp2_eri_2c_integrate_gpw 1 9.0 2.097 2.112 6.969 6.977 scf_env_do_scf 1 3.0 0.000 0.000 6.165 6.167 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.165 6.166 mp2_ri_gpw_compute_en_comm 221 7.0 1.051 1.062 5.934 6.074 grid_integrate_task_list 1338 9.0 5.453 5.535 5.453 5.535 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.598 3.611 5.444 5.458 mp2_ri_gpw_compute_en_ener 1040 7.0 5.002 5.016 5.002 5.016 fft_wrap_pw1pw2_20 10647 11.4 0.023 0.023 4.464 4.648 qs_scf_new_mos 10 5.0 0.000 0.000 4.474 4.479 multiply_cannon_multrec 2676 11.0 1.910 2.252 4.000 4.333 mp_sendrecv_dm3 442 8.0 3.829 3.947 3.829 3.947 pw_gpu_r3dc1d_3d 13282 12.2 3.775 3.936 3.775 3.936 eigensolver 11 5.8 0.001 0.002 3.161 3.163 pw_gpu_c1dr3d_3d 13280 12.7 2.763 2.780 2.763 2.780 potential_pw2rs 2666 10.0 0.100 0.102 2.758 2.761 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.520 2.520 cp_fm_diag_elpa_base 11 7.8 2.436 2.453 2.519 2.519 fft_wrap_pw1pw2_10 15957 11.5 0.020 0.021 2.359 2.363 collocate_single_gaussian 1328 10.0 0.094 0.095 2.328 2.340 copy_dbcsr_to_fm 1351 8.0 0.034 0.035 2.272 2.275 fill_local_i_aL 884 7.5 2.232 2.246 2.232 2.246 replicate_iaK_2intgroup 1 6.0 2.100 2.101 2.242 2.245 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.219 2.227 multiply_cannon_sync_h2d 2676 11.0 1.949 2.223 1.949 2.223 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=104.131, 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=56.003, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=16.327, 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=12.926, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.42, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.453, 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=5.002, 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 0.074 0.076 204.594 204.594 qs_energies 1 2.0 0.000 0.000 203.472 203.472 scf_env_do_scf 1 3.0 0.000 0.000 190.252 190.253 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 190.252 190.253 qs_ks_update_qs_env 15 5.0 0.000 0.000 104.390 104.463 rebuild_ks_matrix 15 6.0 0.000 0.000 104.188 104.261 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 104.188 104.261 qs_vxc_create 15 8.0 0.042 0.084 61.246 61.289 qs_scf_new_mos 15 5.0 0.000 0.000 54.250 54.362 fft_wrap_pw1pw2 1086 10.0 0.029 0.029 54.127 54.272 calculate_dispersion_nonloc 15 9.0 10.895 10.973 52.387 52.395 eigensolver 15 6.0 0.002 0.002 44.912 44.963 sum_up_and_integrate 15 8.0 0.000 0.000 41.337 41.460 integrate_v_rspace 15 9.0 0.047 0.048 41.313 41.437 grid_integrate_task_list 15 10.0 34.063 34.134 34.063 34.134 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.044 29.046 calculate_rho_elec 16 6.0 0.184 0.185 29.044 29.046 fft_wrap_pw1pw2_150 765 11.0 0.005 0.005 28.095 28.207 pw_gpu_c1dr3d_3d_ps 585 12.1 5.769 5.925 28.074 28.084 cp_fm_diag_elpa 15 7.0 0.000 0.000 27.371 27.373 cp_fm_diag_elpa_base 15 8.0 25.508 26.106 27.365 27.369 pw_gpu_r3dc1d_3d_ps 501 11.9 5.208 5.690 26.018 26.152 grid_collocate_task_list 16 7.0 17.330 17.364 17.330 17.364 cp_fm_cholesky_restore 45 7.0 15.581 16.320 15.581 16.320 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 13.913 13.969 density_rs2pw 16 7.0 0.002 0.002 11.504 11.545 mp_alltoall_z22v 1086 14.0 10.024 10.804 10.024 10.804 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 9.815 9.815 vdW_energy 15 10.0 9.399 9.417 9.399 9.417 pw_gpu_ffc 585 13.1 8.967 8.971 8.967 8.971 xc_vxc_pw_create 15 9.0 0.179 0.181 8.817 8.824 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.535 8.557 pw_gpu_cff 501 12.9 8.396 8.429 8.396 8.429 potential_pw2rs 15 10.0 0.007 0.007 7.203 7.254 pw_gpu_sf 585 13.1 6.970 6.985 6.970 6.985 pw_gpu_fg 501 12.9 6.749 6.761 6.749 6.761 x_to_yz 585 13.1 1.050 1.061 6.335 6.521 copy_dbcsr_to_fm 16 5.9 0.001 0.001 6.335 6.442 yz_to_x 501 12.9 0.872 0.883 5.611 6.184 dbcsr_complete_redistribute 46 8.3 1.704 1.712 5.702 5.785 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.467 5.470 xc_pw_derive 90 11.0 0.001 0.001 5.295 5.296 cp_fm_uplo_to_full 30 8.0 3.815 5.096 3.815 5.096 xc_rho_set_and_dset_create 15 10.0 0.131 0.133 5.028 5.036 build_core_ppnl 1 5.0 4.808 4.841 4.808 4.841 gspace_mixing 14 5.0 0.126 0.127 4.196 4.196 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=204.594, 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=101.217, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.063, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=25.508, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.33, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=15.581, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=10.895, 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 2.047 2.067 161.881 161.881 qs_energies 1 2.0 0.000 0.000 159.730 159.733 ls_scf 1 3.0 0.000 0.000 152.376 152.380 ls_scf_main 1 4.0 0.001 0.001 140.917 140.917 density_matrix_trs4 5 5.0 0.004 0.004 112.477 112.497 dbcsr_multiply_generic 95 6.2 0.163 0.163 97.157 97.216 multiply_cannon 95 7.2 1.283 1.575 68.047 68.310 multiply_cannon_loop 95 8.2 0.171 0.172 56.892 57.131 multiply_cannon_multrec 190 9.2 43.350 43.667 48.584 48.945 ls_scf_dm_to_ks 5 5.0 0.000 0.000 26.589 26.614 make_m2s 190 7.2 0.015 0.015 24.520 24.530 make_images 190 8.2 5.572 5.753 23.965 23.977 matrix_ls_to_qs 5 6.0 0.000 0.000 17.478 17.504 dbcsr_complete_redistribute 11 7.5 10.475 10.531 14.901 14.992 matrix_decluster 5 7.0 0.000 0.000 13.593 13.679 arnoldi_extremal 6 6.2 0.000 0.000 11.670 11.671 arnoldi_normal_ev 6 7.2 0.005 0.005 11.670 11.671 build_subspace 12 8.2 0.032 0.032 11.432 11.432 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.031 11.032 rebuild_ks_matrix 6 7.2 0.000 0.000 10.606 10.608 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.606 10.608 dbcsr_matrix_vector_mult 310 9.0 0.075 0.076 10.353 10.550 build_dftb_coulomb 6 9.2 0.808 0.810 10.312 10.315 make_images_data 190 9.2 0.007 0.007 9.946 10.169 dbcsr_matrix_vector_mult_local 310 10.0 9.870 10.068 9.874 10.072 hybrid_alltoall_any 201 10.0 6.666 6.693 9.549 9.765 ls_scf_init_scf 1 4.0 0.000 0.000 9.750 9.751 tb_ewald_overlap 6 10.2 9.064 9.269 9.064 9.269 calculate_norms 380 9.2 7.693 7.863 7.693 7.863 ls_scf_init_matrix_S 1 5.0 0.000 0.000 7.793 7.797 dbcsr_finalize 277 7.6 0.091 0.094 7.619 7.660 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.294 7.295 matrix_sqrt_Newton_Schulz 1 6.0 0.001 0.001 7.054 7.055 dbcsr_merge_all 247 8.6 1.460 1.476 7.016 7.052 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.661 6.752 build_neighbor_lists_sab_tbe 1 5.0 6.473 6.563 6.473 6.563 dbcsr_data_new 3509 9.3 4.876 5.294 4.876 5.294 setup_rec_index_2d 190 8.2 5.000 5.010 5.000 5.010 dbcsr_copy 443 8.0 0.993 0.997 4.891 4.947 dbcsr_special_finalize 285 9.2 0.005 0.005 4.731 4.736 dbcsr_sort_indices 643 10.1 4.458 4.459 4.458 4.459 dbcsr_add_d 130 6.0 0.001 0.001 4.398 4.420 dbcsr_add_anytype 130 7.0 1.880 1.885 4.397 4.419 dbcsr_dot 66 6.3 3.853 3.868 4.133 4.225 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.932 4.205 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.932 4.205 dbcsr_mm_accdrv_process 8119 10.0 0.433 0.496 4.151 4.179 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.901 4.173 dbcsr_mm_accdrv_init 95 11.2 0.211 0.363 3.901 4.173 dbcsr_copy_into_existing 5 8.0 3.885 3.945 3.885 3.945 dbcsr_mm_accdrv_process_sort 8119 11.0 3.664 3.683 3.664 3.683 tree_to_linear_d 11 10.5 3.588 3.604 3.588 3.604 mp_waitall_1 2666 10.6 3.274 3.572 3.274 3.572 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=161.881, 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=81.429, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=43.35, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=10.475, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=9.87, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.064, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.693, yerr=0.0 Running dbcsr.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/dbcsr_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.004 0.005 48.623 48.623 lib_test 1 2.0 0.000 0.000 48.616 48.616 dbcsr_run_tests 3 3.0 0.000 0.000 48.615 48.616 test_multiplies_multiproc 3 4.0 0.001 0.001 37.680 37.688 dbcsr_multiply_generic 9 5.0 0.002 0.002 29.248 29.250 multiply_cannon 9 6.0 0.265 0.348 19.064 19.766 multiply_cannon_loop 9 7.0 0.003 0.003 17.676 18.247 multiply_cannon_multrec 18 8.0 9.459 10.024 16.485 17.046 dbcsr_make_random_matrix 9 4.0 7.558 7.561 10.800 10.805 dbcsr_finalize 27 5.7 0.001 0.001 7.388 7.390 dbcsr_merge_all 18 6.5 3.665 3.669 7.270 7.274 dbcsr_mm_accdrv_process 8199 9.0 1.238 1.280 6.805 6.814 dbcsr_redistribute 9 5.0 3.542 3.568 5.955 5.965 make_m2s 18 6.0 0.001 0.001 5.085 5.093 make_images 18 7.0 0.362 0.364 5.051 5.059 dbcsr_mm_accdrv_process_sort 8199 10.0 4.589 4.595 4.589 4.595 make_images_data 18 8.0 0.001 0.001 2.988 2.999 hybrid_alltoall_any 18 9.0 2.469 2.481 2.938 2.948 mp_alltoall_d11v 27 6.0 2.131 2.144 2.131 2.144 tree_to_linear_d 9 7.0 1.846 1.848 1.846 1.848 dbcsr_data_copy_aa2 18 7.5 1.621 1.630 1.621 1.630 mp_sum_l 61 4.9 0.710 1.412 0.710 1.412 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.709 1.411 dbcsr_data_release 507 7.7 1.400 1.405 1.400 1.405 dbcsr_data_new 354 7.4 1.047 1.086 1.047 1.086 dbcsr_checksum 6 5.0 0.997 1.010 1.010 1.010 jit_kernel_multiply 5 10.0 0.979 1.005 0.979 1.005 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=48.623, 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=19.81, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.459, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.558, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.589, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.665, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.542, 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 0.043 0.043 208.338 208.338 qs_mol_dyn_low 1 2.0 0.004 0.004 206.772 206.808 qs_forces 6 3.8 0.001 0.001 130.815 130.815 qs_energies 6 4.8 0.000 0.001 123.501 123.501 scf_env_do_scf 6 5.8 0.000 0.000 116.833 116.833 scf_env_do_scf_inner_loop 113 6.2 0.006 0.009 109.689 109.689 velocity_verlet 5 3.0 0.003 0.003 98.687 98.736 rebuild_ks_matrix 119 8.1 0.001 0.001 90.576 90.581 qs_ks_build_kohn_sham_matrix 119 9.1 0.020 0.020 90.576 90.581 qs_ks_update_qs_env 119 7.3 0.001 0.001 85.490 85.495 fft_wrap_pw1pw2 2059 12.4 0.044 0.044 71.718 71.741 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.010 68.799 68.859 qs_vxc_create 119 10.1 0.004 0.004 57.413 57.415 xc_vxc_pw_create 119 11.1 1.533 1.540 57.410 57.411 qmmm_el_coupling 6 3.8 0.000 0.000 40.431 40.433 qmmm_elec_with_gaussian 6 4.8 0.022 0.022 40.424 40.427 xc_pw_derive 714 13.1 0.010 0.010 40.330 40.357 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 38.795 39.236 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.710 10.828 38.634 38.645 qmmm_elec_gaussian_low_G 6 6.8 34.099 34.514 34.099 34.514 pw_gpu_r3dc1d_3d_ps 964 14.0 9.636 9.742 33.028 33.063 qmmm_forces 6 3.8 0.001 0.001 32.819 32.820 qmmm_forces_with_gaussian 6 4.8 0.023 0.023 32.063 32.446 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 30.729 31.105 xc_rho_set_and_dset_create 119 12.1 2.443 2.444 28.588 28.589 xc_pw_divergence 119 12.1 0.006 0.006 26.873 26.884 qmmm_forces_gaussian_low_G 6 6.8 25.623 25.944 25.623 25.944 qs_rho_update_rho_low 119 7.3 0.001 0.001 23.837 24.053 calculate_rho_elec 119 8.3 1.092 1.092 23.837 24.052 mp_alltoall_z22v 2059 16.4 18.149 18.339 18.149 18.339 density_rs2pw 119 9.3 0.008 0.008 17.599 17.825 sum_up_and_integrate 119 10.1 0.002 0.002 16.497 16.503 integrate_v_rspace 119 11.1 0.023 0.024 16.308 16.314 x_to_yz 1095 15.8 2.413 2.414 12.320 12.407 dbcsr_multiply_generic 2598 12.3 0.103 0.104 11.203 11.377 potential_pw2rs 119 12.1 0.034 0.034 10.570 10.571 yz_to_x 964 15.0 1.826 1.834 10.069 10.181 multiply_cannon 2598 13.3 0.228 0.231 9.538 9.832 qs_ks_ddapc 119 10.1 0.003 0.003 9.412 9.415 multiply_cannon_loop 2598 14.3 0.281 0.283 9.035 9.325 pw_gpu_sf 1095 15.8 8.909 8.935 8.909 8.935 pw_gpu_fg 964 15.0 8.060 8.092 8.060 8.092 init_scf_loop 6 6.8 0.000 0.000 7.141 7.141 qs_scf_new_mos 113 7.2 0.001 0.001 7.078 7.081 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.077 7.080 ot_scf_mini 113 9.2 0.002 0.002 6.783 6.786 pw_gpu_ffc 1095 15.8 6.677 6.683 6.677 6.683 multiply_cannon_multrec 5196 15.3 3.156 3.160 6.637 6.652 grid_integrate_task_list 119 12.1 5.715 5.721 5.715 5.721 xc_functional_eval 238 13.1 0.003 0.003 5.231 5.238 pw_gpu_cff 964 15.0 5.197 5.202 5.197 5.202 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.106 5.161 qmmm_forces_with_gaussian_LG 6 7.8 5.106 5.161 5.106 5.161 grid_collocate_task_list 119 9.3 5.113 5.124 5.113 5.124 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.118 5.118 pw_poisson_solve 125 9.9 0.003 0.004 4.835 4.836 ot_mini 113 10.2 0.001 0.001 4.742 4.747 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 4.696 4.722 qmmm_elec_with_gaussian_LG 6 7.8 4.696 4.722 4.696 4.722 init_scf_run 6 5.8 0.000 0.000 4.509 4.509 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.508 4.508 pw_derive 1089 13.4 4.204 4.205 4.204 4.205 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=208.338, 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=110.121, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=34.099, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=25.623, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.149, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.71, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.636, yerr=0.0 Summary: Performance test took 41 minutes. Status: OK ---> Removed intermediate container 24b20f091d07 ---> 4441c87968ae Step 45/46 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 8aa8d8fec39f ---> Removed intermediate container 8aa8d8fec39f ---> 8d3c4f1b11fa Step 46/46 : ENTRYPOINT [] ---> Running in 1fe346229362 ---> Removed intermediate container 1fe346229362 ---> 43f121d63e74 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 43f121d63e74 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: 2026-07-31 07:09:17+00:00