StartDate: 2026-08-08 06:13:19+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 966235b268060496e96ace6d137cbbbeb92d7812 CommitTime: 2026-08-07 22:53:22 +0200 CommitAuthor: Dynamics of Condensed Matter CommitSubject: Enable Spglib in CUDA toolchain builds (#5685) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=966235b268060496e96ace6d137cbbbeb92d7812 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 424.9MB Step 1/47 : FROM nvidia/cuda:12.9.1-devel-ubuntu24.04 12.9.1-devel-ubuntu24.04: Pulling from nvidia/cuda 32f112e3802c: Pulling fs layer 644e9b203583: Pulling fs layer 02559cd4bc8d: Pulling fs layer 2cd52cbb1ebe: Pulling fs layer 6e8af4fd0a07: Pulling fs layer 15a17189b2df: Pulling fs layer 02cb0e091e33: Pulling fs layer 9c3d619183d2: Pulling fs layer 7f7602a82106: Pulling fs layer 5a2aba542b08: Pulling fs layer 6cb9b761b877: Pulling fs layer 02cb0e091e33: Waiting 9c3d619183d2: Waiting 15a17189b2df: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 2cd52cbb1ebe: Waiting 6e8af4fd0a07: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 2cd52cbb1ebe: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 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: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/47 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/47 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/47 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/47 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/47 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/47 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> ae920e0abda3 Step 8/47 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 94839a704e2d Step 9/47 : RUN mkdir scripts ---> Using cache ---> 433a8b0a0499 Step 10/47 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./scripts/ ---> Using cache ---> da60dbc45fc4 Step 11/47 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 49999c876b23 Step 12/47 : RUN ./install_cp2k_toolchain.sh --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --with-libgint=install --with-sirius=install --gpu-ver=V100 --dry-run ---> Using cache ---> 0e84855041d7 Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 7511592aadf5 Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 47a8c9244a17 Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> d924091bbd1f Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 3daa2c67d372 Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 735e8539abf8 Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> ce67811fa729 Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> eb9eae86c925 Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> dbf035bfbafe Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 7a2d3bd229b2 Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> 0a82d2ce1c8a Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 2709fd5d831d Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> df03e25206f8 Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> f21ce759fca0 Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> e2b160c1736e Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> ac5b8c19e1c4 Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> 3a211d6dceb9 Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> 09d4aec99c87 Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 43b61cd52f52 Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> 597abe219f62 Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> 76f5f496d9e4 Step 33/47 : WORKDIR /opt/cp2k ---> Using cache ---> 7579ab448957 Step 34/47 : COPY ./src ./src ---> 4fb9aed9b012 Step 35/47 : COPY ./data ./data ---> 27fe7acb1323 Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> aff76f8c7f94 Step 37/47 : COPY ./cmake ./cmake ---> 80073d8585ed Step 38/47 : COPY ./CMakeLists.txt . ---> fadbd7867834 Step 39/47 : COPY ./CMakePresets.json . ---> 1bd33d81ba51 Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> ed4028accbe8 Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in c22ad69b544e ==================== 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 0.3.34 -- 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 -- Using LIBXS + LIBXSMM for Small Matrix Multiplication -- CP2K_WITH_GPU is deprecated in favor of CMAKE_HIP_ARCHITECTURES or CMAKE_CUDA_ARCHITECTURES ------------------------------------------------------------ - DBCSR - ------------------------------------------------------------ -- Found MPI: TRUE (found version "5.0") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- The CUDA compiler identification is NVIDIA 12.9.86 with host compiler GNU 13.3.0 -- Detecting CUDA compiler ABI info -- Detecting CUDA compiler ABI info - done -- Check for working CUDA compiler: /usr/local/cuda/bin/nvcc - skipped -- Detecting CUDA compile features -- Detecting CUDA compile features - done -- Found CUDAToolkit: /usr/local/cuda/targets/x86_64-linux/include (found version "12.9.86") ----------------------------------------------------------- - CUDA - ----------------------------------------------------------- -- GPU architecture number: 70 -- GPU profiling enabled: OFF -- CUDA compiler and libraries found ------------------------------------------------------------ - OPENMP - ------------------------------------------------------------ -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Checking for one of the modules 'elpa_openmp' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "2.2.0") found components: C Fortran -- Found MPI: TRUE (found version "5.0") found components: CXX -- Found OPENBLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Checking for one of the modules 'fftw3' -- Checking for one of the modules 'fftw3f' -- Checking for one of the modules 'fftw3l' -- Checking for one of the modules 'fftw3q' -- Found Fftw: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Boost detected. satisfied by headers bundled with Libint2 distribution -- Found LibGint: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a -- Component omp of Spglib: NOT FOUND -- Component fortran of Spglib: FOUND (LIB_TYPE: static) -- Found package: Spglib -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- multicharge: Find installed package -- toml-f: Find installed package -- s-dftd3: Find installed package -- Found GSL: /opt/cp2k-toolchain/install/gsl-2.8/include (found version "2.8") -- Checking for one of the modules 'libxc>=3.0.0' -- Found LibXC: /opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxc.a (Required is at least version "3.0.0") -- Found LibSPG: /opt/cp2k-toolchain/install/spglib-2.7.0/lib/libsymspg.a -- Found HDF5: hdf5-shared (found version "2.2.0") found components: C -- Found FFTW: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Looking for Fortran sgemm -- Looking for Fortran sgemm - not found -- Found BLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_CUDA: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Checking for one of the modules 's-dftd3' -- Checking for one of the modules 'mctc-lib' -- Found DFTD3: /opt/cp2k-toolchain/install/tblite-0.7.0/lib/libs-dftd3.a -- Checking for one of the modules 'dftd4' -- Checking for one of the modules 'multicharge' -- Found DFTD4: /opt/cp2k-toolchain/install/tblite-0.7.0/lib/libdftd4.a -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so;-lm;-ldl -- Checking for one of the modules 'scalapack' -- Checking for one of the modules 'elpa;elpa_openmp;elpa-openmp-2019.05.001;elpa_openmp-2019.11.001;elpa_openmp-2020.05.001;elpa-2019.05.001;elpa-2019.11.001;elpa-2020.05.001' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so -- Checking for module 'libvdwxc>=0.5.0' -- Found libvdwxc, version 0.5.0 -- Checking for module 'fftw3' -- Found fftw3, version 3.3.11 -- Found LibVDWXC: vdwxc;fftw3 (Required is at least version "0.5.0") -- Setting build type to 'Release' as none was specified. -- Performing Test f2008-norm2 -- Performing Test f2008-norm2 - Success -- Performing Test f2008-block_construct -- Performing Test f2008-block_construct - Success -- Performing Test f2008-contiguous -- Performing Test f2008-contiguous - Success -- Performing Test f95-reshape-order-allocatable -- Performing Test f95-reshape-order-allocatable - Success -- FYPP preprocessor found. -- Adding libxs_jit.F from dependency libxs for compilation -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - Vendor: OpenBLAS - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.34/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so - LAPACK - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.34/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so - MPI - Include directories: /opt/cp2k-toolchain/install/mpich-5.0.1/include - Libraries: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so;/opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so - MPI_F08: Enabled - ScaLAPACK - Vendor: auto - Include directories: - Libraries: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a - Hardware acceleration - Backend: CUDA - GPU architectures: 70 - GPU profiling enabled: OFF - GPU-accelerated modules - ELPA: ON - GRID: ON - DBM: ON - PW: ON - LibXC - Include directories: /opt/cp2k-toolchain/install/libxc-7.1.2/include/ - Libraries: /opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxc.a - Spglib - Include directories: /opt/cp2k-toolchain/install/spglib-2.7.0/include;$ - HDF5 - Include directories: /opt/cp2k-toolchain/install/hdf5-2.2.0/include - Libraries: hdf5-shared - FFTW3 - Include directories: /opt/cp2k-toolchain/install/fftw-3.3.11/include - Libraries: /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a - LIBXS - Include directories: - Libraries: - SpLA - Include directories: /opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include;/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla - Libraries: $;$;$;$;MPI::MPI_CXX;MPI::MPI_C;MPI::MPI_Fortran - SpLA GEMM offloading - DFTD4 - Enabled via TBLITE - Include directories: /opt/cp2k-toolchain/install/tblite-0.7.0/include;/opt/cp2k-toolchain/install/tblite-0.7.0/include/dftd4/GNU-13.3.0 - Libraries: - TBLITE - Include directories: - Libraries: - SIRIUS - Include directories: - Libraries: - COSMA - Include directories: /opt/cp2k-toolchain/install/COSMA-2.8.4-cuda/include - Libraries: MPI::MPI_CXX;costa::costa;$;$;$<$:cosma::BLAS::blas>;$;$<$:Tiled-MM::Tiled-MM>;$<$:Tiled-MM::Tiled-MM>;$<$:semiprof::semiprof>;$<$:cosma::scalapack::scalapack> - Libint2 - Include directories: - Libraries: - LibGint - include directories: /opt/cp2k-toolchain/install/libGint-v1/include - libraries: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a - ELPA - Include directories: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/include/elpa_openmp-2026.02.002 - Libraries: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -------------------------------------------------------------------- - - - Dependencies not included in this build - - - -------------------------------------------------------------------- - DeePMD - PEXSI - ACE (libpace) - LibSMEAGOL - MiMiC - DLA-Future - PLUMED - LibFCI - GauXC - Libvori - LibTorch - TREXIO - OpenPMD - GreenX After building and installing CP2K, run the regtests with: /opt/cp2k/tests/do_regtest.py /opt/cp2k/bin psmp -- Configuring done (16.0s) -- Generating done (0.7s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container c22ad69b544e ---> 0fc4a973a8b7 Step 42/47 : COPY ./benchmarks ./benchmarks ---> bd67107bdd0a Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> d2abefdd9550 Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> a68b3b2523ac Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 5fd97cc3876c ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 cosma libxs libxsmm dbcsr_acc spglib openblas libdftd4 s_dftd3 mctc-lib tblite sirius offload_cuda spla_gemm_offloading libvdwxc hdf5 libGint ========== Checking Benchmark Inputs ========= Found 83 input files and 0 errors. ========== Running Performance Test ========== Plot: name="total_timings_6cpu_1gpu", title="Total Timings with 6 CPU Cores and 1 GPU", ylabel="time [s]" Running H2O-64.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.032 0.032 115.548 115.548 qs_mol_dyn_low 1 2.0 0.005 0.006 115.043 115.046 qs_forces 11 3.9 0.002 0.003 114.985 114.985 qs_energies 11 4.9 0.002 0.002 102.354 102.354 scf_env_do_scf 11 5.9 0.001 0.001 84.896 84.897 scf_env_do_scf_inner_loop 108 6.5 0.007 0.010 72.415 72.415 velocity_verlet 10 3.0 0.002 0.002 71.110 71.131 rebuild_ks_matrix 119 8.3 0.001 0.001 31.389 31.391 qs_ks_build_kohn_sham_matrix 119 9.3 0.028 0.028 31.388 31.390 dbcsr_multiply_generic 2286 12.5 0.189 0.191 30.142 30.216 qs_ks_update_qs_env 119 7.6 0.002 0.002 29.118 29.120 qs_scf_new_mos 108 7.5 0.001 0.001 24.656 24.661 qs_scf_loop_do_ot 108 8.5 0.001 0.001 24.655 24.659 qs_rho_update_rho_low 119 7.7 0.001 0.001 24.271 24.277 calculate_rho_elec 119 8.7 1.010 1.020 24.270 24.276 ot_scf_mini 108 9.5 0.004 0.004 22.319 22.321 fft_wrap_pw1pw2 1201 11.6 0.031 0.031 19.311 19.320 fft_wrap_pw1pw2_140 487 12.2 0.004 0.004 16.617 16.627 sum_up_and_integrate 119 10.3 0.006 0.006 15.749 15.823 integrate_v_rspace 119 11.3 0.404 0.408 15.575 15.650 multiply_cannon 2286 13.5 0.456 0.463 14.614 14.638 make_m2s 4572 13.5 0.058 0.059 13.529 13.555 make_images 4572 14.5 1.410 1.433 13.317 13.343 multiply_cannon_loop 2286 14.5 0.328 0.328 13.248 13.254 ot_mini 108 10.5 0.001 0.001 13.039 13.039 density_rs2pw 119 9.7 0.011 0.011 12.780 12.844 init_scf_loop 11 6.9 0.001 0.001 12.383 12.383 grid_collocate_task_list 119 9.7 10.447 10.492 10.447 10.492 pw_gpu_r3dc1d_3d_ps 606 13.1 2.838 2.865 9.820 9.825 pw_gpu_c1dr3d_3d_ps 595 14.2 2.706 2.731 9.452 9.467 build_core_hamiltonian_matrix_ 11 4.9 0.002 0.002 8.946 9.113 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.780 8.780 prepare_preconditioner 11 7.9 0.000 0.000 8.488 8.499 make_preconditioner 11 8.9 0.000 0.000 8.488 8.499 qs_ot_get_derivative 108 11.5 0.002 0.002 8.019 8.020 init_scf_run 11 5.9 0.000 0.000 7.869 7.869 scf_env_initial_rho_setup 11 6.9 0.001 0.001 7.868 7.868 grid_integrate_task_list 119 12.3 7.630 7.706 7.630 7.706 hybrid_alltoall_any 4725 16.4 5.502 5.551 7.617 7.621 potential_pw2rs 119 12.3 0.045 0.046 7.539 7.543 make_images_data 4572 15.5 0.071 0.072 7.495 7.502 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.196 7.493 multiply_cannon_multrec 4572 15.5 2.182 2.189 7.185 7.189 ot_diis_step 108 11.5 0.008 0.008 4.995 4.995 mp_alltoall_z22v 1201 15.6 4.800 4.873 4.800 4.873 build_core_ppl_forces 11 5.9 4.564 4.702 4.564 4.702 wfi_extrapolate 11 7.9 0.002 0.002 4.588 4.588 dbcsr_mm_accdrv_process 9594 16.2 1.264 1.425 4.527 4.534 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.417 4.465 mp_waitall_1 64495 16.9 4.309 4.413 4.309 4.413 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 4.355 4.359 apply_single 119 13.6 0.001 0.001 4.355 4.359 dbcsr_complete_redistribute 329 12.2 1.400 1.441 3.739 4.045 calculate_dm_sparse 119 9.5 0.002 0.002 3.994 3.998 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.913 3.930 qs_ot_get_p 119 10.4 0.002 0.002 3.811 3.815 pw_poisson_solve 119 10.3 0.004 0.004 3.721 3.730 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.512 3.512 multiply_cannon_sync_h2d 4572 15.5 3.267 3.298 3.267 3.298 transfer_rs2pw 487 10.6 0.011 0.012 3.130 3.227 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.187 3.189 x_to_yz 595 15.2 0.766 0.772 3.143 3.167 yz_to_x 606 14.1 0.692 0.697 3.115 3.153 qs_create_task_list 11 7.9 0.000 0.000 2.925 2.986 generate_qs_task_list 11 8.9 1.307 1.319 2.924 2.985 copy_dbcsr_to_fm 153 11.3 0.005 0.005 2.921 2.937 qs_ot_get_derivative_taylor 59 13.0 0.004 0.004 2.790 2.790 calculate_first_density_matrix 1 7.0 0.000 0.000 2.769 2.770 cp_fm_cholesky_invert 11 10.9 2.756 2.756 2.756 2.756 dbcsr_special_finalize 6858 15.5 0.051 0.053 2.741 2.748 jit_kernel_multiply 10 15.5 2.579 2.736 2.579 2.736 transfer_rs2pw_140 130 11.5 1.905 1.911 2.602 2.707 dbcsr_merge_single_wm 4572 16.5 0.191 0.194 2.586 2.592 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.571 2.572 qs_ot_p2m_diag 50 11.0 0.094 0.095 2.454 2.454 pw_gpu_fg 606 14.1 2.360 2.367 2.360 2.367 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=115.548, 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=82.605, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.447, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.63, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=5.502, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.8, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.564, 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 0.032 0.032 107.855 107.855 qs_mol_dyn_low 1 2.0 0.005 0.005 107.333 107.336 qs_forces 11 3.9 0.002 0.002 107.275 107.275 qs_energies 11 4.9 0.002 0.002 94.662 94.662 scf_env_do_scf 11 5.9 0.001 0.001 75.894 75.895 velocity_verlet 10 3.0 0.002 0.002 68.590 68.610 scf_env_do_scf_inner_loop 96 6.5 0.007 0.010 62.857 62.857 rebuild_ks_matrix 107 8.3 0.001 0.001 28.828 28.829 qs_ks_build_kohn_sham_matrix 107 9.3 0.024 0.025 28.827 28.828 dbcsr_multiply_generic 1966 12.4 0.167 0.168 28.591 28.600 qs_ks_update_qs_env 107 7.6 0.001 0.001 26.364 26.365 qs_scf_new_mos 96 7.5 0.001 0.001 22.445 22.467 qs_scf_loop_do_ot 96 8.5 0.001 0.001 22.444 22.466 ot_scf_mini 96 9.5 0.003 0.003 20.408 20.410 qs_rho_update_rho_low 107 7.7 0.001 0.001 19.567 19.591 calculate_rho_elec 107 8.7 0.899 0.907 19.566 19.590 fft_wrap_pw1pw2 1081 11.6 0.027 0.027 17.618 17.662 fft_wrap_pw1pw2_140 439 12.2 0.003 0.004 15.137 15.197 sum_up_and_integrate 107 10.3 0.005 0.006 14.605 14.624 integrate_v_rspace 107 11.3 0.371 0.372 14.450 14.470 multiply_cannon 1966 13.4 0.384 0.387 13.724 14.120 make_m2s 3932 13.4 0.052 0.052 13.114 13.473 make_images 3932 14.4 1.367 1.521 12.925 13.284 init_scf_loop 11 6.9 0.001 0.001 12.937 12.937 multiply_cannon_loop 1966 14.4 0.280 0.281 12.243 12.293 ot_mini 96 10.5 0.001 0.001 11.957 11.957 density_rs2pw 107 9.7 0.010 0.010 11.617 11.726 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 9.908 9.908 pw_gpu_r3dc1d_3d_ps 546 13.1 2.634 2.758 9.092 9.095 build_core_hamiltonian_matrix_ 11 4.9 0.002 0.002 8.880 9.025 prepare_preconditioner 11 7.9 0.000 0.000 8.948 8.967 make_preconditioner 11 8.9 0.000 0.000 8.948 8.967 pw_gpu_c1dr3d_3d_ps 535 14.2 2.425 2.449 8.492 8.533 init_scf_run 11 5.9 0.000 0.000 8.048 8.048 scf_env_initial_rho_setup 11 6.9 0.001 0.001 8.047 8.047 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.610 7.907 hybrid_alltoall_any 4079 16.3 5.245 5.615 7.666 7.715 make_images_data 3932 15.4 0.061 0.061 7.444 7.480 grid_integrate_task_list 107 12.3 7.277 7.295 7.277 7.295 qs_ot_get_derivative 96 11.5 0.002 0.002 7.178 7.179 grid_collocate_task_list 107 9.7 7.016 7.083 7.016 7.083 multiply_cannon_multrec 3932 15.4 1.889 1.929 6.805 6.824 potential_pw2rs 107 12.3 0.040 0.041 6.801 6.802 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.931 5.079 mp_waitall_1 55487 16.8 4.320 4.815 4.320 4.815 ot_diis_step 96 11.5 0.006 0.007 4.757 4.757 mp_alltoall_z22v 1081 15.6 4.495 4.667 4.495 4.667 build_core_ppl_forces 11 5.9 4.528 4.639 4.528 4.639 wfi_extrapolate 11 7.9 0.002 0.002 4.615 4.615 dbcsr_mm_accdrv_process 8450 16.1 1.220 1.389 4.498 4.560 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.468 4.520 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 4.357 4.358 apply_single 107 13.6 0.001 0.001 4.357 4.357 dbcsr_complete_redistribute 317 12.2 1.449 1.511 3.985 4.286 qs_create_task_list 11 7.9 0.000 0.000 3.908 4.003 generate_qs_task_list 11 8.9 1.642 1.654 3.907 4.003 calculate_dm_sparse 107 9.5 0.001 0.001 3.773 3.797 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.581 3.582 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.492 3.492 qs_ot_get_p 107 10.4 0.001 0.001 3.317 3.319 pw_poisson_solve 107 10.3 0.004 0.004 3.266 3.270 copy_dbcsr_to_fm 147 11.2 0.005 0.005 3.202 3.256 yz_to_x 546 14.1 0.602 0.606 2.946 3.085 transfer_rs2pw 439 10.6 0.010 0.010 2.849 2.990 calculate_first_density_matrix 1 7.0 0.000 0.000 2.930 2.931 multiply_cannon_sync_h2d 3932 15.4 2.907 2.921 2.907 2.921 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.873 2.875 cp_fm_cholesky_invert 11 10.9 2.848 2.848 2.848 2.848 x_to_yz 535 15.2 0.671 0.675 2.822 2.848 jit_kernel_multiply 10 15.4 2.663 2.772 2.663 2.772 transfer_dbcsr_to_fm 11 10.9 0.002 0.002 2.502 2.551 transfer_rs2pw_140 118 11.5 1.695 1.703 2.376 2.523 dbcsr_special_finalize 5898 15.4 0.046 0.047 2.445 2.446 qs_ot_get_derivative_taylor 53 13.0 0.003 0.004 2.366 2.367 build_core_ppl 11 7.9 2.292 2.323 2.292 2.323 dbcsr_merge_single_wm 3932 16.4 0.169 0.170 2.309 2.309 copy_fm_to_dbcsr 170 11.1 0.002 0.002 2.010 2.305 build_kinetic_matrix_low 22 6.9 2.044 2.070 2.162 2.188 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=107.855, 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=79.29400000000001, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.277, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=7.016, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=5.245, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.528, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.495, 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 0.054 0.055 273.306 273.306 qs_mol_dyn_low 1 2.0 0.005 0.006 272.464 272.469 qs_forces 11 3.9 0.002 0.002 272.402 272.402 qs_energies 11 4.9 0.002 0.002 236.769 236.769 velocity_verlet 10 3.0 0.002 0.002 214.676 214.698 scf_env_do_scf 11 5.9 0.001 0.002 213.149 213.150 scf_env_do_scf_inner_loop 106 6.8 0.008 0.011 185.033 185.033 rebuild_ks_matrix 117 8.5 0.001 0.001 142.529 142.531 qs_ks_build_kohn_sham_matrix 117 9.5 0.028 0.029 142.528 142.530 qs_ks_update_qs_env 120 7.8 0.002 0.002 127.158 127.159 fft_wrap_pw1pw2 2000 12.9 0.064 0.064 81.200 81.229 qs_vxc_create 117 10.5 0.003 0.003 77.740 77.770 xc_vxc_pw_create 117 11.5 1.760 1.763 77.737 77.767 fft_wrap_pw1pw2_200 1298 14.3 0.011 0.011 76.923 76.946 qs_rho_update_rho_low 117 7.9 0.001 0.001 65.477 65.484 calculate_rho_elec 117 8.9 1.384 1.387 65.476 65.483 sum_up_and_integrate 117 10.5 0.007 0.007 47.043 47.127 integrate_v_rspace 117 11.5 0.247 0.249 46.736 46.821 xc_pw_derive 702 13.5 0.015 0.015 46.142 46.163 xc_rho_set_and_dset_create 117 12.5 1.200 1.212 44.749 44.811 pw_gpu_c1dr3d_3d_ps 1053 15.2 12.772 12.806 43.513 43.522 grid_collocate_task_list 117 9.9 42.255 42.353 42.255 42.353 pw_gpu_r3dc1d_3d_ps 947 14.5 11.565 11.567 37.606 37.645 grid_integrate_task_list 117 12.5 33.472 33.558 33.472 33.558 xc_pw_divergence 117 12.5 0.009 0.009 30.634 30.681 init_scf_loop 14 6.8 0.001 0.001 28.039 28.040 density_rs2pw 117 9.9 0.012 0.012 21.794 21.893 mp_alltoall_z22v 2000 16.9 21.784 21.796 21.784 21.796 dbcsr_multiply_generic 2035 12.5 0.183 0.184 21.390 21.479 build_core_hamiltonian_matrix_ 11 4.9 0.002 0.002 19.179 19.364 xc_functional_eval 117 13.5 0.002 0.002 19.272 19.299 pbe_lda_eval 117 14.5 19.270 19.296 19.270 19.296 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 16.246 16.247 qs_scf_new_mos 106 7.8 0.001 0.001 15.818 15.821 qs_scf_loop_do_ot 106 8.8 0.001 0.001 15.817 15.820 x_to_yz 1053 16.2 3.708 3.712 15.261 15.274 ot_scf_mini 106 9.8 0.004 0.004 14.178 14.178 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.086 13.086 potential_pw2rs 117 12.5 0.071 0.071 13.017 13.017 yz_to_x 947 15.5 2.579 2.582 12.810 12.842 multiply_cannon 2035 13.5 0.398 0.406 10.464 10.464 prepare_preconditioner 14 7.8 0.000 0.000 10.285 10.286 make_preconditioner 14 8.8 0.000 0.000 10.285 10.286 build_core_ppl_forces 11 5.9 9.739 9.936 9.739 9.936 init_scf_run 11 5.9 0.000 0.000 9.926 9.926 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.925 9.925 multiply_cannon_loop 2035 14.5 0.295 0.299 9.213 9.220 make_m2s 4070 13.5 0.058 0.058 9.177 9.177 make_images 4070 14.5 1.150 1.160 8.962 8.963 pw_gpu_sf 1053 16.2 8.943 8.947 8.943 8.947 ot_mini 106 10.8 0.001 0.001 8.596 8.597 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 8.235 8.296 pw_gpu_fg 947 15.5 8.259 8.278 8.259 8.278 wfi_extrapolate 11 7.9 0.002 0.002 7.625 7.625 pw_gpu_ffc 1053 16.2 6.515 6.557 6.515 6.557 pw_poisson_solve 117 10.5 0.005 0.005 6.351 6.352 build_kinetic_matrix_low 22 6.9 5.938 5.950 6.043 6.055 build_overlap_matrix_low 22 6.9 5.895 5.925 6.001 6.030 pw_derive 1053 13.8 5.996 6.004 5.996 6.004 transfer_rs2pw 479 10.8 0.012 0.012 5.245 5.413 qs_ot_get_derivative 106 11.8 0.002 0.002 5.348 5.349 make_full_single_inverse 14 9.8 0.003 0.003 5.182 5.182 pw_gpu_cff 947 15.5 4.899 4.910 4.899 4.910 multiply_cannon_multrec 4070 15.5 1.835 1.839 4.771 4.771 make_images_data 4070 15.5 0.065 0.066 4.637 4.647 hybrid_alltoall_any 4213 16.4 3.230 3.239 4.615 4.624 transfer_rs2pw_200 128 11.7 3.123 3.135 4.332 4.505 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.368 4.394 make_full_inverse_cholesky 14 9.8 0.001 0.001 4.202 4.381 mp_waitall_1 57459 16.9 4.000 4.005 4.000 4.005 pw_copy 1755 13.0 3.925 3.925 3.925 3.925 build_core_ppl 11 7.9 3.736 3.795 3.736 3.795 transfer_pw2rs 479 13.4 0.009 0.009 3.705 3.706 arnoldi_generalized_ev 14 10.8 0.001 0.001 3.285 3.285 ot_diis_step 106 11.8 0.006 0.007 3.226 3.227 dbcsr_sym_matrix_vector_mult 1269 12.5 0.050 0.050 3.220 3.221 pw_poisson_set 118 11.5 0.008 0.008 3.170 3.172 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 3.130 3.140 gev_build_subspace 23 11.5 0.015 0.015 3.025 3.025 transfer_pw2rs_200 128 14.1 1.921 1.929 2.946 2.949 qs_create_task_list 11 7.9 0.000 0.000 2.838 2.880 generate_qs_task_list 11 8.9 1.542 1.551 2.838 2.880 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.785 2.791 apply_single 120 13.8 0.001 0.001 2.785 2.790 dbcsr_complete_redistribute 323 11.8 1.081 1.096 2.563 2.756 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.703 2.730 2.712 2.739 dbcsr_mm_accdrv_process 9388 16.2 0.764 0.907 2.613 2.614 calculate_dm_sparse 117 9.7 0.002 0.002 2.484 2.487 qs_ot_get_derivative_taylor 89 12.9 0.005 0.005 2.370 2.371 pw_axpy 1170 12.0 2.340 2.343 2.340 2.343 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 2.275 2.280 pw_integral_ab_c1d_c1d_gs 117 11.5 2.035 2.036 2.074 2.076 multiply_cannon_sync_h2d 4070 15.5 1.983 1.993 1.983 1.993 dbcsr_special_finalize 6105 15.5 0.043 0.043 1.986 1.989 qs_ot_get_p 120 10.5 0.002 0.002 1.975 1.980 dbcsr_merge_single_wm 4070 16.5 0.169 0.171 1.847 1.849 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.575 1.758 copy_dbcsr_to_fm 143 10.8 0.005 0.005 1.714 1.741 cp_fm_cholesky_invert 14 10.8 1.707 1.707 1.707 1.707 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.695 1.695 mp_sendrecv_dv 479 12.8 1.483 1.640 1.483 1.640 calculate_rho_core 11 7.9 0.187 0.187 1.469 1.536 multiply_cannon_metrocomm1 4070 15.5 0.016 0.016 1.484 1.508 jit_kernel_multiply 11 15.1 1.268 1.418 1.268 1.418 dbcsr_dot 1125 12.2 1.312 1.313 1.389 1.399 calculate_first_density_matrix 1 7.0 0.000 0.000 1.392 1.393 dbcsr_sort_data 4070 17.5 1.376 1.379 1.376 1.379 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 1.121 1.141 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 1.134 1.134 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.901 1.079 dbcsr_finalize 4628 13.9 0.072 0.073 1.063 1.076 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.975 0.975 dbcsr_merge_all 4098 15.1 0.203 0.205 0.934 0.947 build_core_ppnl_forces 11 5.9 0.914 0.945 0.914 0.945 grid_create_task_list 11 9.9 0.919 0.944 0.919 0.944 dbcsr_copy 7812 13.3 0.279 0.279 0.941 0.943 qs_ot_p2m_diag 19 11.0 0.038 0.039 0.940 0.941 mp_alltoall_d11v 1899 13.8 0.914 0.925 0.914 0.925 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.874 0.876 calculate_ptrace_kp 234 9.5 0.001 0.001 0.873 0.875 make_images_pack 4070 15.5 0.854 0.855 0.872 0.873 cp_fm_cholesky_decompose 28 10.5 0.801 0.822 0.801 0.822 cp_dbcsr_syevd 19 12.0 0.003 0.003 0.802 0.802 fft_wrap_pw1pw2_30 234 13.2 0.002 0.002 0.794 0.795 cp_fm_uplo_to_full 47 13.4 0.608 0.792 0.608 0.792 pw_zero 585 13.0 0.785 0.787 0.785 0.787 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.760 0.761 cp_fm_diag_elpa_base 19 14.0 0.748 0.751 0.759 0.760 qs_init_subsys 1 2.0 0.001 0.001 0.733 0.733 qs_env_setup 1 3.0 0.000 0.000 0.724 0.725 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.724 0.725 pw_env_rebuild 1 5.0 0.000 0.000 0.724 0.725 mp_sum_d 3821 11.6 0.517 0.725 0.517 0.725 transfer_rs2pw_70 117 11.9 0.502 0.502 0.716 0.721 pw_grid_setup 4 6.0 0.000 0.000 0.695 0.696 pw_grid_setup_internal 4 7.0 0.008 0.008 0.682 0.684 make_basis_sm 14 9.3 0.001 0.001 0.657 0.658 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.634 0.634 acc_transpose_blocks 4070 15.5 0.030 0.031 0.615 0.616 transfer_pw2rs_70 117 14.5 0.388 0.388 0.590 0.592 dbcsr_copy_into_existing 22 7.9 0.586 0.589 0.587 0.590 dbcsr_mm_accdrv_process_sort 9388 17.2 0.581 0.589 0.581 0.589 pw_grid_sort 4 8.0 0.407 0.408 0.549 0.550 compute_matrix_w 11 5.9 0.000 0.000 0.499 0.500 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.499 0.500 parallel_gemm_fm_cosma 96 8.9 0.494 0.495 0.494 0.495 calculate_ecore_overlap 22 5.9 0.002 0.002 0.255 0.481 dbcsr_sort_indices 10929 16.5 0.479 0.480 0.479 0.480 ot_scf_init 14 7.8 0.002 0.002 0.468 0.469 reorthogonalize_vectors 10 9.0 0.000 0.000 0.467 0.467 dbcsr_data_copy_aa2 2343 15.5 0.454 0.465 0.454 0.465 pw_scale 468 12.0 0.454 0.463 0.454 0.463 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.427 0.433 mp_sum_l 6134 13.5 0.340 0.425 0.340 0.425 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.282 0.282 0.418 0.419 mp_alltoall_i22 633 13.6 0.233 0.410 0.233 0.410 dbcsr_desymmetrize_deep 143 11.8 0.103 0.103 0.386 0.387 dbcsr_add_d 1795 13.1 0.004 0.004 0.377 0.379 dbcsr_add_anytype 1795 14.1 0.208 0.211 0.373 0.375 pw_multiply_with 117 11.5 0.373 0.374 0.373 0.374 distribute_tasks 11 9.9 0.360 0.361 0.360 0.361 integrate_v_core_rspace 11 7.9 0.082 0.082 0.353 0.355 setup_rec_index_2d 4070 14.5 0.332 0.337 0.332 0.337 multiply_cannon_multrec_finali 2035 16.5 0.006 0.006 0.322 0.324 dbcsr_mm_multrec_finalize 2035 17.5 0.033 0.033 0.316 0.317 acc_transpose_blocks_kernels 4070 16.5 0.065 0.065 0.294 0.294 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.289 0.294 dbcsr_make_untransposed_blocks 2481 13.4 0.274 0.274 0.288 0.288 dbcsr_mm_sched_finalize 2035 18.5 0.277 0.278 0.283 0.284 dbcsr_create_new 22975 14.8 0.134 0.134 0.278 0.279 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=273.306, 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=143.753, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.255, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.472, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=21.784, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=19.27, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=12.772, 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 0.222 0.226 1113.901 1113.901 qs_mol_dyn_low 1 2.0 0.004 0.004 1111.368 1111.371 qs_forces 11 3.9 0.002 0.003 1111.313 1111.313 qs_energies 11 4.9 0.002 0.002 1000.765 1000.766 scf_env_do_scf 11 5.9 0.001 0.002 959.078 959.079 velocity_verlet 10 3.0 0.002 0.002 879.610 879.629 scf_env_do_scf_inner_loop 106 6.8 0.007 0.010 859.438 859.438 rebuild_ks_matrix 117 8.5 0.001 0.001 810.561 810.562 qs_ks_build_kohn_sham_matrix 117 9.5 0.028 0.028 810.560 810.561 qs_ks_update_qs_env 119 7.8 0.002 0.002 716.141 716.144 qs_vxc_create 117 10.5 0.003 0.003 555.809 555.835 xc_vxc_pw_create 117 11.5 5.154 5.187 555.806 555.832 fft_wrap_pw1pw2 3053 12.6 0.086 0.087 465.868 466.499 fft_wrap_pw1pw2_400 1649 13.9 0.012 0.013 446.599 447.241 xc_rho_set_and_dset_create 117 12.5 6.591 6.600 416.321 416.804 xc_functional_eval 234 13.5 0.004 0.004 305.110 305.585 libxc_spin_unpolarized_eval 234 14.5 305.100 305.574 305.106 305.581 qs_rho_update_rho_low 117 7.9 0.002 0.002 240.871 240.879 calculate_rho_elec 234 8.9 7.500 7.503 240.869 240.877 pw_gpu_c1dr3d_3d_ps 1521 15.1 131.114 131.363 233.279 233.353 pw_gpu_r3dc1d_3d_ps 1532 14.1 133.137 133.308 232.480 233.038 xc_pw_derive 702 13.5 0.015 0.015 201.132 201.587 sum_up_and_integrate 117 10.5 0.009 0.009 195.891 196.066 integrate_v_rspace 234 11.5 0.473 0.473 194.867 195.041 density_rs2pw 234 9.9 0.025 0.026 178.685 179.107 xc_pw_divergence 117 12.5 0.008 0.009 132.860 133.373 potential_pw2rs 234 12.5 0.325 0.333 105.535 105.622 init_scf_loop 13 6.8 0.001 0.001 99.567 99.568 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 95.257 95.257 grid_integrate_task_list 234 12.5 88.858 89.120 88.858 89.120 mp_alltoall_z22v 3053 16.6 79.472 79.510 79.472 79.510 grid_collocate_task_list 234 9.9 54.522 54.905 54.522 54.905 yz_to_x 1532 15.1 8.806 8.820 49.989 50.274 x_to_yz 1521 16.1 11.005 11.025 49.294 49.509 transfer_rs2pw 947 10.9 0.023 0.024 39.157 39.584 transfer_rs2pw_400 245 11.8 27.657 28.161 34.100 34.485 transfer_pw2rs 947 13.5 0.020 0.021 32.257 32.272 pw_gpu_sf 1521 16.1 32.092 32.095 32.092 32.095 pw_gpu_fg 1532 15.1 31.527 31.604 31.527 31.604 transfer_pw2rs_400 245 14.3 22.636 23.045 28.569 28.608 init_scf_run 11 5.9 0.000 0.000 26.404 26.404 scf_env_initial_rho_setup 11 6.9 0.000 0.001 26.403 26.404 wfi_extrapolate 11 7.9 0.002 0.002 22.435 22.435 pw_gpu_ffc 1521 16.1 20.747 20.788 20.747 20.788 dbcsr_multiply_generic 2100 12.6 0.169 0.173 20.537 20.732 pw_poisson_solve 117 10.5 0.005 0.005 19.888 19.893 pw_gpu_cff 1532 15.1 17.662 17.685 17.662 17.685 build_core_hamiltonian_matrix_ 11 4.9 0.002 0.002 15.118 15.284 fft_wrap_pw1pw2_140 468 13.2 0.004 0.004 15.108 15.178 qs_scf_new_mos 106 7.8 0.001 0.001 15.055 15.060 qs_scf_loop_do_ot 106 8.8 0.001 0.001 15.054 15.059 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 14.730 14.730 pw_derive 1053 13.8 14.461 14.465 14.461 14.465 ot_scf_mini 106 9.8 0.003 0.003 13.510 13.510 pw_copy 2223 13.1 10.789 10.810 10.789 10.810 mp_waitall_1 59747 17.0 9.796 10.140 9.796 10.140 multiply_cannon 2100 13.6 0.367 0.372 10.009 10.011 prepare_preconditioner 13 7.8 0.000 0.000 9.414 9.417 make_preconditioner 13 8.8 0.000 0.000 9.414 9.417 pw_integral_ab_c1d_c1d_gs 117 11.5 8.792 9.066 9.190 9.200 multiply_cannon_loop 2100 14.6 0.287 0.293 8.822 8.831 mp_sendrecv_dv 947 12.9 7.835 8.768 7.835 8.768 make_m2s 4200 13.6 0.052 0.052 8.471 8.476 make_images 4200 14.6 1.114 1.114 8.266 8.271 ot_mini 106 10.8 0.001 0.001 8.228 8.229 pw_poisson_set 118 11.5 0.008 0.008 7.940 7.945 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.631 7.649 build_core_ppl_forces 11 5.9 7.031 7.177 7.031 7.177 pw_axpy 1638 11.7 6.966 6.973 6.966 6.973 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 6.690 6.729 calculate_rho_core 11 7.9 0.487 0.488 5.356 5.393 build_kinetic_matrix_low 22 6.9 5.074 5.080 5.165 5.170 qs_ot_get_derivative 106 11.8 0.002 0.002 5.149 5.151 build_overlap_matrix_low 22 6.9 5.003 5.006 5.093 5.095 multiply_cannon_multrec 4200 15.6 1.846 1.876 4.710 4.716 make_full_single_inverse 13 9.8 0.002 0.002 4.590 4.591 hybrid_alltoall_any 4338 16.5 3.029 3.034 4.355 4.356 make_images_data 4200 15.6 0.062 0.063 4.342 4.344 transfer_rs2pw_140 234 11.9 3.135 3.136 4.263 4.317 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.954 4.107 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 3.095 3.164 ot_diis_step 106 11.8 0.006 0.006 3.058 3.058 transfer_pw2rs_140 234 14.5 1.880 1.885 2.974 2.999 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.923 2.924 build_core_ppl 11 7.9 2.830 2.873 2.830 2.873 dbcsr_sym_matrix_vector_mult 1206 12.5 0.045 0.046 2.870 2.871 dbcsr_complete_redistribute 312 11.8 1.101 1.117 2.534 2.706 gev_build_subspace 22 11.5 0.013 0.014 2.700 2.700 dbcsr_mm_accdrv_process 9484 16.3 0.873 1.037 2.574 2.595 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.582 2.582 apply_single 119 13.8 0.001 0.001 2.582 2.582 pw_zero 702 12.6 2.523 2.530 2.523 2.530 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.440 2.468 2.448 2.476 calculate_dm_sparse 117 9.7 0.001 0.001 2.379 2.382 qs_ot_get_derivative_taylor 89 12.9 0.004 0.005 2.330 2.330 qs_init_subsys 1 2.0 0.001 0.001 2.200 2.200 qs_env_setup 1 3.0 0.000 0.000 2.191 2.192 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.191 2.192 pw_env_rebuild 1 5.0 0.000 0.000 2.191 2.192 pw_grid_setup 4 6.0 0.000 0.000 2.122 2.123 pw_grid_setup_internal 4 7.0 0.022 0.022 2.088 2.088 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 2.084 2.085 qs_create_task_list 11 7.9 0.000 0.000 2.011 2.063 generate_qs_task_list 11 8.9 1.016 1.017 2.010 2.063 qs_ot_get_p 119 10.6 0.001 0.001 1.910 1.911 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.842 1.865 multiply_cannon_sync_h2d 4200 15.6 1.797 1.827 1.797 1.827 dbcsr_special_finalize 6300 15.6 0.041 0.041 1.745 1.746 pw_grid_sort 4 8.0 1.268 1.269 1.726 1.729 mp_sum_d 3885 11.5 1.218 1.666 1.218 1.666 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.487 1.641 dbcsr_merge_single_wm 4200 16.6 0.151 0.152 1.613 1.614 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.563 1.565 cp_fm_cholesky_invert 13 10.8 1.477 1.478 1.477 1.478 integrate_v_core_rspace 11 7.9 0.174 0.174 1.467 1.471 multiply_cannon_metrocomm1 4200 15.6 0.015 0.015 1.378 1.419 dbcsr_dot 1134 12.2 1.276 1.280 1.353 1.358 calculate_first_density_matrix 1 7.0 0.000 0.000 1.336 1.336 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.304 1.322 jit_kernel_multiply 12 15.1 1.128 1.313 1.128 1.313 pw_scale 585 11.9 1.287 1.290 1.287 1.290 dbcsr_sort_data 4200 17.6 1.166 1.166 1.166 1.166 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1113.901, 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=376.22, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=305.1, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=133.137, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=131.114, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.858, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=79.472, yerr=0.0 Running GW_PBE_4benzene.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/GW_PBE_4benzene_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.023 111.211 111.211 qs_energies 1 2.0 0.000 0.000 110.837 110.839 mp2_main 1 3.0 0.000 0.000 103.624 103.626 mp2_gpw_main 1 4.0 0.000 0.000 101.736 101.737 rpa_ri_compute_en 1 5.0 0.000 0.000 92.710 92.712 rpa_num_int 1 6.0 0.001 0.001 92.701 92.703 compute_mat_P_omega 1 7.0 0.002 0.002 73.464 73.468 compute_mat_P_omega_contract 10 8.0 5.790 5.883 73.126 73.135 dbt_total 2336 9.6 0.023 0.023 73.102 73.103 dbt_contract 787 11.0 0.051 0.052 47.843 47.845 dbt_tas_total 1149 12.2 0.153 0.156 37.203 37.203 dbt_tas_multiply 807 12.1 0.003 0.003 36.442 36.442 dbt_tas_dbm 807 14.1 0.006 0.006 28.416 28.417 dbm_multiply 807 16.1 27.060 27.353 27.060 27.353 dbt_copy 1107 10.7 0.071 0.072 25.559 25.776 compute_mat_P_omega_calc_M_occ 250 9.0 5.839 5.908 25.738 25.738 dbt_tas_mm_1N 524 15.1 0.003 0.003 18.479 18.843 dbt_reshape 594 11.8 7.044 7.247 17.019 17.101 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.974 15.975 compute_QP_energies 1 7.0 0.000 0.000 12.658 12.658 compute_self_energy_cubic_gw 1 8.0 0.138 0.141 12.657 12.657 dbt_tas_reserve_blocks_index 3266 14.3 0.711 0.712 10.944 10.971 dbm_reserve_blocks 3634 15.3 10.533 10.561 10.533 10.561 dbt_crop 1042 12.0 7.072 7.209 9.373 9.538 dbt_reserve_blocks_index 2347 13.0 0.349 0.352 9.061 9.067 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 9.034 9.034 mp2_ri_gpw_compute_in 1 5.0 0.001 0.002 9.014 9.014 dbt_reserve_blocks_index_array 2289 12.1 0.012 0.012 8.850 8.862 mp_waitall_2 2656 15.9 8.116 8.137 8.116 8.137 dbt_tas_mm_2 251 15.0 0.003 0.003 7.673 7.673 dbt_communicate_buffer 594 12.8 0.014 0.014 7.364 7.388 scf_env_do_scf 1 3.0 0.000 0.000 6.576 6.576 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.576 6.576 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.872 5.888 contract_cubic_gw 21 9.0 0.000 0.000 5.865 5.865 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.721 5.736 dbcsr_multiply_generic 30 8.1 0.003 0.003 5.023 5.070 multiply_cannon 30 9.1 0.010 0.015 4.815 4.859 dbt_tas_copy 511 11.5 2.711 2.763 4.762 4.847 multiply_cannon_loop 30 10.1 0.005 0.005 4.756 4.801 get_2c_integrals 1 6.0 0.000 0.000 4.215 4.215 multiply_cannon_multrec 60 11.1 0.264 0.268 4.143 4.146 dbcsr_mm_accdrv_process 328 12.3 0.023 0.023 3.573 3.579 jit_kernel_multiply 17 11.6 3.543 3.550 3.543 3.550 qs_scf_new_mos 17 5.0 0.000 0.000 3.371 3.408 compute_2c_integrals 1 7.0 0.000 0.000 3.371 3.371 mp_sync 8688 11.6 2.649 3.218 2.649 3.218 trace_sigma_gw 21 9.0 0.400 0.416 2.885 2.885 fill_fm_L_from_L_loc_non_block 1 8.0 0.000 0.000 2.684 2.750 fft_wrap_pw1pw2 301 10.2 0.006 0.006 2.694 2.701 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.650 2.652 fill_fm_L_from_L_loc_non_block 1 9.0 2.573 2.636 2.573 2.636 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.251 0.257 2.497 2.635 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.619 2.620 rebuild_ks_matrix 17 6.0 0.000 0.000 2.611 2.612 convert_to_new_pgrid 2421 14.1 0.039 0.039 2.503 2.507 dbm_copy 1614 15.1 2.464 2.468 2.464 2.468 build_3c_integrals 5 6.0 1.606 1.656 2.292 2.431 dbt_split_copyback 70 10.6 0.934 0.951 2.355 2.380 rpa_num_int_RPA_matrix_operati 10 7.0 0.000 0.000 2.261 2.262 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=111.211, 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=51.386, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=27.06, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.533, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=8.116, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=7.072, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=7.044, 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 0.028 0.030 212.792 212.792 qs_forces 1 2.0 0.000 0.000 212.289 212.289 rebuild_ks_matrix 7 6.6 0.000 0.000 207.884 207.884 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 207.884 207.884 hfx_ks_matrix 7 8.6 0.000 0.000 203.676 203.677 dbt_total 849 11.0 0.010 0.010 149.636 149.636 hfx_ri_update_ks 7 9.6 0.000 0.000 115.127 115.127 hfx_ri_update_ks_Pmat 7 10.6 24.314 24.625 115.122 115.122 qs_energies 1 3.0 0.000 0.000 109.912 109.912 scf_env_do_scf 1 4.0 0.000 0.000 107.776 107.776 qs_ks_update_qs_env 8 6.0 0.000 0.000 105.558 105.558 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 102.335 102.335 hfx_ri_update_forces 1 7.0 1.216 1.259 88.547 88.547 dbt_contract 207 12.4 0.052 0.052 85.561 85.561 dbt_tas_total 369 13.4 0.083 0.085 69.469 69.469 dbt_tas_multiply 216 13.5 0.001 0.001 66.436 66.436 dbt_copy 423 11.8 0.047 0.048 59.311 59.577 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 58.198 58.198 dbt_tas_dbm 216 15.5 0.002 0.002 51.724 51.724 hfx_ri_forces_Pmat_3c 1 8.0 3.991 4.024 50.737 50.760 init_scf_loop 2 5.0 0.000 0.000 49.576 49.576 dbm_multiply 216 17.5 48.742 49.064 48.742 49.064 dbt_reshape 175 13.2 19.599 19.658 44.912 45.115 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 32.403 32.403 precalc_derivatives 1 8.0 2.117 2.140 30.925 30.927 mp_waitall_2 1022 16.5 23.612 23.650 23.612 23.650 dbt_tas_mm_2 91 16.5 0.001 0.001 21.567 21.567 dbt_crop 372 13.7 14.502 15.172 18.478 19.325 dbt_communicate_buffer 175 14.2 0.005 0.005 19.287 19.324 dbt_tas_reserve_blocks_index 1323 15.4 1.811 1.813 19.128 19.292 dbm_reserve_blocks 1491 16.3 17.984 18.135 17.984 18.135 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 17.668 17.668 build_3c_derivatives 3 9.0 2.723 2.775 16.474 16.475 dbt_tas_mm_3T 77 17.1 0.001 0.001 16.087 16.412 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 16.038 16.038 dbt_reserve_blocks_index 889 14.5 0.668 0.672 15.482 15.660 dbt_reserve_blocks_index_array 859 13.5 0.008 0.008 15.166 15.349 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 15.224 15.224 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.616 11.820 dbt_tas_copy 248 12.5 4.571 4.573 8.640 8.651 mp_sync 2901 12.8 6.705 7.356 6.705 7.356 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.847 5.847 dbt_tas_replicate 168 15.1 2.486 2.490 5.600 5.622 hfx_ri_pre_scf_calc_tensors 1 14.0 0.004 0.004 5.060 5.062 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.878 1.880 4.866 4.867 dbt_tas_communicate_buffer 336 16.2 0.006 0.006 4.346 4.347 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=212.792, 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=78.541, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=48.742, 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=24.314, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=23.612, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=19.599, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=17.984, 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 0.011 0.012 112.073 112.073 qs_energies 1 2.0 0.000 0.000 111.855 111.855 mp2_main 1 3.0 0.000 0.001 104.285 104.285 mp2_gpw_main 1 4.0 0.001 0.001 103.852 103.852 mp2_ri_gpw_compute_in 1 5.0 0.602 0.603 55.674 55.691 mp2_ri_gpw_compute_en 1 5.0 0.109 0.113 48.109 48.127 mp2_ri_gpw_compute_in_loop 1 6.0 0.017 0.018 46.820 46.838 mp2_ri_gpw_compute_en_RI_loop 1 6.0 13.266 13.288 45.203 45.205 dbcsr_multiply_generic 2666 8.0 0.187 0.188 25.115 25.225 ao_to_mo_and_store_B_mult_1 1328 7.0 0.017 0.017 24.076 24.187 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.964 0.968 17.740 17.821 local_gemm 1040 8.0 16.776 16.853 16.776 16.853 mp2_eri_3c_integrate_gpw 1328 7.0 0.021 0.022 16.725 16.841 make_m2s 5332 9.0 0.064 0.065 14.680 14.761 make_images 5332 10.0 2.428 2.438 14.470 14.551 hybrid_alltoall_any 6683 11.6 9.920 9.986 10.217 10.283 make_images_data 5332 11.0 0.082 0.082 10.136 10.205 multiply_cannon 2666 9.0 0.458 0.459 9.679 9.873 multiply_cannon_loop 2666 10.0 0.222 0.223 8.389 8.585 get_2c_integrals 1 6.0 0.005 0.006 8.249 8.251 integrate_v_rspace 1338 8.0 1.124 1.127 8.008 8.027 fft_wrap_pw1pw2 26668 10.4 0.173 0.174 7.844 7.953 compute_2c_integrals 1 7.0 0.007 0.009 7.622 7.623 collocate_function 1328 8.0 5.543 5.578 7.550 7.601 compute_2c_integrals_loop_lm 1 8.0 0.014 0.024 7.378 7.428 mp2_eri_2c_integrate_gpw 1 9.0 2.315 2.319 7.364 7.404 mp2_ri_gpw_compute_en_comm 221 7.0 1.197 1.197 6.740 6.885 scf_env_do_scf 1 3.0 0.000 0.000 6.587 6.588 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.587 6.588 mp2_ri_gpw_compute_en_ener 1040 7.0 6.256 6.346 6.256 6.346 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.785 3.802 5.766 5.775 grid_integrate_task_list 1338 9.0 5.438 5.440 5.438 5.440 qs_scf_new_mos 10 5.0 0.000 0.000 4.840 4.841 fft_wrap_pw1pw2_20 10647 11.4 0.026 0.026 4.518 4.618 mp_sendrecv_dm3 442 8.0 4.383 4.526 4.383 4.526 multiply_cannon_multrec 2676 11.0 1.820 1.938 4.155 4.246 pw_gpu_r3dc1d_3d 13282 12.2 3.761 3.776 3.761 3.776 eigensolver 11 5.8 0.002 0.002 3.374 3.375 potential_pw2rs 2666 10.0 0.115 0.116 2.837 2.889 pw_gpu_c1dr3d_3d 13280 12.7 2.713 2.799 2.713 2.799 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.660 2.661 cp_fm_diag_elpa_base 11 7.8 2.562 2.582 2.659 2.659 replicate_iaK_2intgroup 1 6.0 2.298 2.318 2.445 2.465 copy_dbcsr_to_fm 1351 8.0 0.039 0.039 2.450 2.453 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.005 0.006 2.318 2.373 collocate_single_gaussian 1328 10.0 0.112 0.112 2.371 2.372 fill_local_i_aL 884 7.5 2.360 2.365 2.360 2.365 fft_wrap_pw1pw2_10 15957 11.5 0.024 0.025 2.293 2.295 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=112.073, 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=60.31199999999999, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=16.776, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="mp2_ri_gpw_compute_en_RI_loop", label="mp2_ri_gpw_compute_en_RI_loop", y=13.266, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=9.92, 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=6.256, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="collocate_function", label="collocate_function", y=5.543, 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 0.088 0.088 216.845 216.845 qs_energies 1 2.0 0.000 0.000 215.627 215.627 scf_env_do_scf 1 3.0 0.000 0.000 201.292 201.292 scf_env_do_scf_inner_loop 15 4.0 0.002 0.002 201.292 201.292 qs_ks_update_qs_env 15 5.0 0.000 0.000 108.852 108.865 rebuild_ks_matrix 15 6.0 0.000 0.000 108.628 108.640 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 108.628 108.640 qs_vxc_create 15 8.0 0.114 0.119 64.509 64.515 qs_scf_new_mos 15 5.0 0.001 0.001 59.212 59.218 fft_wrap_pw1pw2 1086 10.0 0.031 0.031 57.167 57.233 calculate_dispersion_nonloc 15 9.0 11.557 11.588 55.398 55.402 eigensolver 15 6.0 0.002 0.003 48.625 48.713 sum_up_and_integrate 15 8.0 0.001 0.001 42.497 42.498 integrate_v_rspace 15 9.0 0.051 0.051 42.467 42.469 grid_integrate_task_list 15 10.0 34.383 34.395 34.383 34.395 qs_rho_update_rho_low 16 5.0 0.000 0.000 30.378 30.379 calculate_rho_elec 16 6.0 0.199 0.200 30.378 30.379 cp_fm_diag_elpa 15 7.0 0.000 0.000 29.642 29.647 cp_fm_diag_elpa_base 15 8.0 27.641 28.283 29.636 29.637 pw_gpu_c1dr3d_3d_ps 585 12.1 6.056 6.083 29.551 29.570 fft_wrap_pw1pw2_150 765 11.0 0.005 0.005 29.163 29.236 pw_gpu_r3dc1d_3d_ps 501 11.9 5.857 6.035 27.578 27.625 cp_fm_cholesky_restore 45 7.0 16.905 17.697 16.905 17.697 grid_collocate_task_list 16 7.0 17.412 17.424 17.412 17.424 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 14.372 14.443 density_rs2pw 16 7.0 0.002 0.002 12.755 12.760 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.763 10.763 mp_alltoall_z22v 1086 14.0 10.050 10.337 10.050 10.337 vdW_energy 15 10.0 10.188 10.242 10.188 10.242 pw_gpu_ffc 585 13.1 9.664 9.712 9.664 9.712 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 9.334 9.389 pw_gpu_cff 501 12.9 9.204 9.233 9.204 9.233 xc_vxc_pw_create 15 9.0 0.198 0.200 8.997 9.001 potential_pw2rs 15 10.0 0.008 0.008 8.033 8.044 pw_gpu_sf 585 13.1 7.230 7.236 7.230 7.236 copy_dbcsr_to_fm 16 5.9 0.001 0.001 7.215 7.226 pw_gpu_fg 501 12.9 6.841 6.843 6.841 6.843 x_to_yz 585 13.1 1.201 1.202 6.566 6.654 dbcsr_complete_redistribute 46 8.3 1.856 1.905 6.217 6.291 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 6.162 6.167 yz_to_x 501 12.9 0.933 0.933 5.618 5.815 cp_fm_uplo_to_full 30 8.0 4.070 5.410 4.070 5.410 build_core_ppnl 1 5.0 5.241 5.262 5.241 5.262 xc_pw_derive 90 11.0 0.001 0.001 5.232 5.235 xc_rho_set_and_dset_create 15 10.0 0.140 0.140 5.162 5.172 gspace_mixing 14 5.0 0.144 0.145 4.480 4.480 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=216.845, 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=108.947, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.383, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=27.641, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.412, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=16.905, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=11.557, 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 2.315 2.317 177.622 177.622 qs_energies 1 2.0 0.000 0.000 175.214 175.214 ls_scf 1 3.0 0.000 0.000 167.208 167.208 ls_scf_main 1 4.0 0.001 0.001 154.783 154.786 density_matrix_trs4 5 5.0 0.004 0.004 123.715 123.779 dbcsr_multiply_generic 95 6.2 0.185 0.185 106.759 106.892 multiply_cannon 95 7.2 2.437 2.819 75.395 75.531 multiply_cannon_loop 95 8.2 0.191 0.197 62.910 62.920 multiply_cannon_multrec 190 9.2 47.998 48.084 53.900 54.000 ls_scf_dm_to_ks 5 5.0 0.000 0.000 28.986 29.034 make_m2s 190 7.2 0.016 0.016 26.493 26.589 make_images 190 8.2 5.795 6.142 25.877 25.971 matrix_ls_to_qs 5 6.0 0.000 0.000 19.023 19.089 dbcsr_complete_redistribute 11 7.5 11.608 11.635 16.334 16.341 matrix_decluster 5 7.0 0.000 0.000 14.850 14.854 arnoldi_extremal 6 6.2 0.000 0.000 13.048 13.048 arnoldi_normal_ev 6 7.2 0.006 0.006 13.048 13.048 build_subspace 12 8.2 0.036 0.036 12.789 12.789 qs_ks_update_qs_env 6 6.2 0.000 0.000 12.063 12.177 dbcsr_matrix_vector_mult 310 9.0 0.084 0.084 11.614 11.754 rebuild_ks_matrix 6 7.2 0.000 0.000 11.652 11.653 build_dftb_ks_matrix 6 8.2 0.001 0.001 11.651 11.653 make_images_data 190 9.2 0.008 0.008 11.070 11.465 build_dftb_coulomb 6 9.2 0.908 0.914 11.322 11.324 dbcsr_matrix_vector_mult_local 310 10.0 11.057 11.198 11.062 11.202 hybrid_alltoall_any 201 10.0 6.966 7.049 10.635 11.033 ls_scf_init_scf 1 4.0 0.000 0.000 10.556 10.556 tb_ewald_overlap 6 10.2 10.010 10.089 10.010 10.089 calculate_norms 380 9.2 8.395 8.452 8.395 8.452 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.414 8.415 dbcsr_finalize 277 7.6 0.101 0.106 8.069 8.206 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.943 7.943 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.001 7.635 7.639 dbcsr_merge_all 247 8.6 1.525 1.653 7.408 7.521 build_qs_neighbor_lists 1 4.0 0.000 0.000 7.136 7.347 build_neighbor_lists_sab_tbe 1 5.0 6.929 7.129 6.929 7.129 setup_rec_index_2d 190 8.2 5.591 5.616 5.591 5.616 dbcsr_copy 443 8.0 1.038 1.050 5.224 5.275 dbcsr_special_finalize 285 9.2 0.006 0.006 5.191 5.210 dbcsr_sort_indices 643 10.1 4.979 4.992 4.979 4.992 dbcsr_mm_accdrv_process 8119 10.0 0.559 0.572 4.776 4.799 dbcsr_add_d 130 6.0 0.001 0.001 4.606 4.754 dbcsr_add_anytype 130 7.0 1.980 1.994 4.605 4.754 dbcsr_data_new 3509 9.3 4.309 4.592 4.309 4.592 dbcsr_dot 66 6.3 4.194 4.225 4.464 4.484 mp_waitall_1 2666 10.6 4.044 4.398 4.044 4.398 dbcsr_copy_into_existing 5 8.0 4.173 4.235 4.173 4.235 dbcsr_mm_accdrv_process_sort 8119 11.0 4.217 4.226 4.217 4.226 tree_to_linear_d 11 10.5 3.795 3.808 3.795 3.808 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.343 3.648 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.343 3.648 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.311 3.616 dbcsr_mm_accdrv_init 95 11.2 0.293 0.319 3.311 3.616 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=177.622, 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=88.55400000000002, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=47.998, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=11.608, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=11.057, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=10.01, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=8.395, 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 53.212 53.212 lib_test 1 2.0 0.000 0.000 53.195 53.206 dbcsr_run_tests 3 3.0 0.000 0.001 53.194 53.204 test_multiplies_multiproc 3 4.0 0.001 0.001 40.934 40.979 dbcsr_multiply_generic 9 5.0 0.002 0.002 31.477 31.483 multiply_cannon 9 6.0 0.112 0.201 20.722 21.289 multiply_cannon_loop 9 7.0 0.003 0.003 19.303 19.882 multiply_cannon_multrec 18 8.0 10.277 10.836 18.052 18.615 dbcsr_make_random_matrix 9 4.0 8.438 8.535 12.107 12.155 dbcsr_finalize 27 5.7 0.001 0.001 8.096 8.223 dbcsr_merge_all 18 6.5 3.918 3.932 7.969 8.090 dbcsr_mm_accdrv_process 8199 9.0 1.407 1.527 7.557 7.561 dbcsr_redistribute 9 5.0 3.858 3.890 6.485 6.504 make_m2s 18 6.0 0.001 0.001 5.457 5.473 make_images 18 7.0 0.394 0.398 5.418 5.431 dbcsr_mm_accdrv_process_sort 8199 10.0 5.123 5.123 5.123 5.123 make_images_data 18 8.0 0.001 0.001 3.199 3.204 hybrid_alltoall_any 18 9.0 2.635 2.640 3.150 3.155 mp_alltoall_d11v 27 6.0 2.313 2.334 2.313 2.334 dbcsr_data_copy_aa2 18 7.5 1.883 2.038 1.883 2.038 tree_to_linear_d 9 7.0 2.013 2.027 2.013 2.027 dbcsr_data_release 507 7.7 1.543 1.560 1.543 1.560 mp_sum_l 61 4.9 0.605 1.204 0.605 1.204 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.604 1.203 jit_kernel_multiply 5 10.0 1.028 1.152 1.028 1.152 dbcsr_checksum 6 5.0 1.096 1.126 1.126 1.126 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=53.212, 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=21.598000000000003, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=10.277, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=8.438, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=5.123, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.918, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.858, 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 0.049 0.049 223.155 223.155 qs_mol_dyn_low 1 2.0 0.005 0.005 221.368 221.408 qs_forces 6 3.8 0.001 0.001 137.672 137.672 qs_energies 6 4.8 0.001 0.001 129.795 129.795 scf_env_do_scf 6 5.8 0.001 0.001 122.311 122.311 scf_env_do_scf_inner_loop 113 6.2 0.007 0.011 114.537 114.537 velocity_verlet 5 3.0 0.004 0.004 106.893 106.947 rebuild_ks_matrix 119 8.1 0.001 0.001 94.844 94.845 qs_ks_build_kohn_sham_matrix 119 9.1 0.024 0.025 94.843 94.844 qs_ks_update_qs_env 119 7.3 0.002 0.002 89.494 89.494 fft_wrap_pw1pw2 2059 12.4 0.049 0.050 74.112 74.167 fft_wrap_pw1pw2_150 1321 13.9 0.010 0.011 70.996 71.013 qs_vxc_create 119 10.1 0.002 0.002 60.064 60.065 xc_vxc_pw_create 119 11.1 1.687 1.691 60.061 60.062 qmmm_el_coupling 6 3.8 0.000 0.000 44.283 44.291 qmmm_elec_with_gaussian 6 4.8 0.025 0.025 44.276 44.284 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 42.306 42.521 xc_pw_derive 714 13.1 0.012 0.012 41.741 41.775 pw_gpu_c1dr3d_3d_ps 1095 14.8 11.262 11.352 39.837 39.933 qmmm_elec_gaussian_low_G 6 6.8 36.994 37.200 36.994 37.200 qmmm_forces 6 3.8 0.002 0.002 36.279 36.279 qmmm_forces_with_gaussian 6 4.8 0.024 0.025 35.576 35.659 pw_gpu_r3dc1d_3d_ps 964 14.0 10.107 10.184 34.211 34.254 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 34.024 34.084 xc_rho_set_and_dset_create 119 12.1 2.652 2.667 30.042 30.057 qmmm_forces_gaussian_low_G 6 6.8 28.419 28.437 28.419 28.437 xc_pw_divergence 119 12.1 0.007 0.007 27.884 27.901 qs_rho_update_rho_low 119 7.3 0.001 0.001 24.808 25.060 calculate_rho_elec 119 8.3 1.218 1.221 24.807 25.059 mp_alltoall_z22v 2059 16.4 19.414 19.418 19.414 19.418 density_rs2pw 119 9.3 0.010 0.010 18.398 18.617 sum_up_and_integrate 119 10.1 0.005 0.005 17.027 17.028 integrate_v_rspace 119 11.1 0.022 0.023 16.800 16.801 x_to_yz 1095 15.8 2.594 2.608 13.147 13.185 dbcsr_multiply_generic 2598 12.3 0.123 0.125 12.130 12.330 potential_pw2rs 119 12.1 0.037 0.037 11.066 11.068 yz_to_x 964 15.0 1.959 1.960 10.820 10.849 multiply_cannon 2598 13.3 0.267 0.267 10.298 10.605 multiply_cannon_loop 2598 14.3 0.288 0.290 9.718 10.018 qs_ks_ddapc 119 10.1 0.003 0.003 9.918 9.943 pw_gpu_sf 1095 15.8 8.652 8.660 8.652 8.660 pw_gpu_fg 964 15.0 8.261 8.428 8.261 8.428 init_scf_loop 6 6.8 0.000 0.000 7.769 7.770 qs_scf_new_mos 113 7.2 0.001 0.001 7.408 7.409 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.407 7.408 multiply_cannon_multrec 5196 15.3 3.240 3.283 7.161 7.194 ot_scf_mini 113 9.2 0.002 0.003 7.108 7.109 pw_gpu_ffc 1095 15.8 6.756 6.793 6.756 6.793 xc_functional_eval 238 13.1 0.004 0.004 5.786 5.786 grid_integrate_task_list 119 12.1 5.711 5.713 5.711 5.713 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.606 5.647 qmmm_forces_with_gaussian_LG 6 7.8 5.606 5.647 5.606 5.647 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.384 5.384 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 5.313 5.320 qmmm_elec_with_gaussian_LG 6 7.8 5.312 5.320 5.312 5.320 pw_poisson_solve 125 9.9 0.004 0.004 5.231 5.233 grid_collocate_task_list 119 9.3 5.152 5.177 5.152 5.177 init_scf_run 6 5.8 0.000 0.000 5.084 5.084 scf_env_initial_rho_setup 6 6.8 0.000 0.000 5.084 5.084 pw_gpu_cff 964 15.0 4.953 4.971 4.953 4.971 ot_mini 113 10.2 0.001 0.001 4.953 4.954 pw_derive 1089 13.4 4.550 4.559 4.550 4.559 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=223.155, 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=116.959, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=36.994, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=28.419, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.414, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=11.262, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=10.107, yerr=0.0 Summary: Performance test took 45 minutes. Status: OK ---> Removed intermediate container 5fd97cc3876c ---> 75c70b28065f Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 2a3e0c56bce6 ---> Removed intermediate container 2a3e0c56bce6 ---> f7b6e9d9f073 Step 47/47 : ENTRYPOINT [] ---> Running in 80799ddc1ab3 ---> Removed intermediate container 80799ddc1ab3 ---> 8369b4bb97d5 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 8369b4bb97d5 Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-perf-cuda-volta:master Pushing new image... done. #################### Running Image cp2k-perf-cuda-volta #################### Uploading artifacts... done EndDate: 2026-08-08 07:22:48+00:00