StartDate: 2026-08-03 06:12:01+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: a145afa2ea7c27009b8e160df8b50401226a94fb CommitTime: 2026-08-02 20:41:57 +0200 CommitAuthor: Dynamics of Condensed Matter CommitSubject: Document Skala density representations and validate native-grid NLCC (#5645) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=a145afa2ea7c27009b8e160df8b50401226a94fb 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 1/47 : 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 2cd52cbb1ebe: Waiting 6cb9b761b877: Pulling fs layer 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Verifying Checksum 9c3d619183d2: Download complete 7f7602a82106: Verifying Checksum 7f7602a82106: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 6cb9b761b877: Verifying Checksum 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: Verifying Checksum 15a17189b2df: Download complete 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/47 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/47 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/47 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/47 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/47 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/47 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> ae920e0abda3 Step 8/47 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 94839a704e2d Step 9/47 : RUN mkdir scripts ---> Using cache ---> 433a8b0a0499 Step 10/47 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./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 ---> 39561f0f7ff0 Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 6b05b40f3b62 Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> 9a3e506c4b30 Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> 772d3cc3b73f Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> a666c3eb8a4e Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 830a2b1ec80d Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> c61ea4d2a10b Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> 2dc7691a3809 Step 33/47 : WORKDIR /opt/cp2k ---> Using cache ---> 82b854f176e5 Step 34/47 : COPY ./src ./src ---> f9be783d26b4 Step 35/47 : COPY ./data ./data ---> be23b1db1e92 Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> 85079f6064e8 Step 37/47 : COPY ./cmake ./cmake ---> 47b12d45f1fa Step 38/47 : COPY ./CMakeLists.txt . ---> a535941d153b Step 39/47 : COPY ./CMakePresets.json . ---> 961920346067 Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 4e80e2df0b36 Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 0e49a3a9529d ==================== 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 -- 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 "2.2.0") 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 - 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) - 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 (13.7s) -- Generating done (0.6s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 0e49a3a9529d ---> e952cd7832b5 Step 42/47 : COPY ./benchmarks ./benchmarks ---> be7be40e703b Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> 339ee50faadc Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> e45e525bdb39 Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 537513f83729 ============== 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 0.029 0.029 100.237 100.237 qs_mol_dyn_low 1 2.0 0.004 0.004 99.809 99.811 qs_forces 11 3.9 0.002 0.002 99.761 99.761 qs_energies 11 4.9 0.001 0.001 88.795 88.798 scf_env_do_scf 11 5.9 0.001 0.001 73.844 73.844 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 63.187 63.187 velocity_verlet 10 3.0 0.001 0.002 61.631 61.649 rebuild_ks_matrix 119 8.3 0.001 0.001 27.349 27.350 qs_ks_build_kohn_sham_matrix 119 9.3 0.020 0.020 27.348 27.349 dbcsr_multiply_generic 2286 12.5 0.146 0.147 25.423 25.497 qs_ks_update_qs_env 119 7.6 0.001 0.001 25.337 25.337 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.033 22.047 calculate_rho_elec 119 8.7 0.874 0.879 22.032 22.047 qs_scf_new_mos 108 7.5 0.001 0.001 20.802 20.804 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.801 20.803 ot_scf_mini 108 9.5 0.003 0.003 18.858 18.858 fft_wrap_pw1pw2 1201 11.6 0.022 0.022 16.681 16.724 sum_up_and_integrate 119 10.3 0.002 0.002 14.446 14.514 integrate_v_rspace 119 11.3 0.349 0.352 14.354 14.423 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.362 14.410 multiply_cannon 2286 13.5 0.330 0.338 12.698 12.720 multiply_cannon_loop 2286 14.5 0.263 0.266 11.594 11.599 make_m2s 4572 13.5 0.044 0.045 11.075 11.113 ot_mini 108 10.5 0.001 0.001 10.935 10.936 make_images 4572 14.5 1.164 1.187 10.897 10.934 density_rs2pw 119 9.7 0.008 0.008 10.789 10.910 init_scf_loop 11 6.9 0.000 0.000 10.574 10.575 grid_collocate_task_list 119 9.7 10.332 10.409 10.332 10.409 pw_gpu_r3dc1d_3d_ps 606 13.1 2.348 2.364 8.532 8.540 pw_gpu_c1dr3d_3d_ps 595 14.2 2.228 2.248 8.119 8.155 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.743 7.862 grid_integrate_task_list 119 12.3 7.566 7.636 7.566 7.636 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.528 7.528 prepare_preconditioner 11 7.9 0.000 0.000 7.234 7.238 make_preconditioner 11 8.9 0.000 0.000 7.234 7.238 init_scf_run 11 5.9 0.000 0.000 6.776 6.776 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.775 6.775 hybrid_alltoall_any 4725 16.4 4.816 4.889 6.607 6.622 qs_ot_get_derivative 108 11.5 0.002 0.002 6.610 6.611 make_images_data 4572 15.5 0.056 0.057 6.491 6.497 potential_pw2rs 119 12.3 0.036 0.037 6.439 6.440 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.123 6.378 multiply_cannon_multrec 4572 15.5 2.070 2.086 6.235 6.236 ot_diis_step 108 11.5 0.006 0.006 4.302 4.302 mp_alltoall_z22v 1201 15.6 4.213 4.288 4.213 4.288 build_core_ppl_forces 11 5.9 3.983 4.077 3.983 4.077 wfi_extrapolate 11 7.9 0.001 0.001 3.999 3.999 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.822 3.849 dbcsr_mm_accdrv_process 9594 16.2 0.768 0.938 3.791 3.798 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.755 3.756 apply_single 119 13.6 0.001 0.001 3.754 3.756 mp_waitall_1 64495 16.9 3.624 3.733 3.624 3.733 dbcsr_complete_redistribute 329 12.2 1.234 1.236 3.224 3.459 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.346 3.384 calculate_dm_sparse 119 9.5 0.001 0.001 3.337 3.341 qs_ot_get_p 119 10.4 0.001 0.001 3.307 3.309 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.101 3.101 multiply_cannon_sync_h2d 4572 15.5 3.047 3.076 3.047 3.076 pw_poisson_solve 119 10.3 0.003 0.003 2.699 2.701 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.690 2.691 yz_to_x 606 14.1 0.467 0.468 2.616 2.657 transfer_rs2pw 487 10.6 0.008 0.008 2.535 2.656 x_to_yz 595 15.2 0.518 0.521 2.582 2.611 jit_kernel_multiply 12 15.7 2.424 2.588 2.424 2.588 qs_create_task_list 11 7.9 0.000 0.000 2.523 2.588 generate_qs_task_list 11 8.9 1.131 1.134 2.523 2.588 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.523 2.533 calculate_first_density_matrix 1 7.0 0.000 0.000 2.321 2.321 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.276 2.277 cp_fm_cholesky_invert 11 10.9 2.270 2.270 2.270 2.270 transfer_rs2pw_140 130 11.5 1.508 1.526 2.098 2.228 pw_gpu_fg 606 14.1 2.160 2.179 2.160 2.179 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.177 2.177 qs_ot_p2m_diag 50 11.0 0.087 0.090 2.136 2.139 dbcsr_special_finalize 6858 15.5 0.039 0.040 2.027 2.029 build_core_ppl 11 7.9 1.996 2.020 1.996 2.020 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=100.237, 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=69.327, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.332, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.566, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.816, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.213, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=3.983, 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 92.052 92.052 qs_mol_dyn_low 1 2.0 0.004 0.004 91.621 91.624 qs_forces 11 3.9 0.002 0.002 91.574 91.574 qs_energies 11 4.9 0.001 0.001 80.609 80.610 scf_env_do_scf 11 5.9 0.001 0.001 64.993 64.993 velocity_verlet 10 3.0 0.001 0.002 58.272 58.288 scf_env_do_scf_inner_loop 96 6.5 0.005 0.007 54.068 54.068 rebuild_ks_matrix 107 8.3 0.001 0.001 25.014 25.015 qs_ks_build_kohn_sham_matrix 107 9.3 0.017 0.017 25.014 25.014 dbcsr_multiply_generic 1966 12.4 0.127 0.127 23.167 23.185 qs_ks_update_qs_env 107 7.6 0.001 0.001 22.860 22.862 qs_scf_new_mos 96 7.5 0.001 0.001 18.500 18.511 qs_scf_loop_do_ot 96 8.5 0.001 0.001 18.499 18.510 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.497 17.517 calculate_rho_elec 107 8.7 0.778 0.788 17.496 17.516 ot_scf_mini 96 9.5 0.003 0.003 16.773 16.776 fft_wrap_pw1pw2 1081 11.6 0.020 0.020 15.065 15.112 sum_up_and_integrate 107 10.3 0.002 0.002 13.403 13.432 integrate_v_rspace 107 11.3 0.316 0.316 13.320 13.349 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 12.985 13.010 multiply_cannon 1966 13.4 0.286 0.288 11.604 11.731 init_scf_loop 11 6.9 0.000 0.000 10.844 10.844 multiply_cannon_loop 1966 14.4 0.220 0.221 10.589 10.614 make_m2s 3932 13.4 0.038 0.039 10.112 10.227 make_images 3932 14.4 1.077 1.134 9.955 10.069 density_rs2pw 107 9.7 0.007 0.007 9.719 9.830 ot_mini 96 10.5 0.001 0.001 9.778 9.779 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.476 8.476 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.710 7.835 pw_gpu_r3dc1d_3d_ps 546 13.1 2.128 2.161 7.754 7.767 prepare_preconditioner 11 7.9 0.000 0.000 7.484 7.489 make_preconditioner 11 8.9 0.000 0.000 7.484 7.489 pw_gpu_c1dr3d_3d_ps 535 14.2 1.987 2.003 7.285 7.345 grid_integrate_task_list 107 12.3 7.201 7.230 7.201 7.230 grid_collocate_task_list 107 9.7 6.968 7.044 6.968 7.044 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.334 6.586 init_scf_run 11 5.9 0.000 0.000 6.495 6.496 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.495 6.495 hybrid_alltoall_any 4079 16.3 4.380 4.490 6.109 6.128 make_images_data 3932 15.4 0.048 0.048 5.942 5.943 qs_ot_get_derivative 96 11.5 0.002 0.002 5.890 5.892 multiply_cannon_multrec 3932 15.4 1.839 1.878 5.825 5.872 potential_pw2rs 107 12.3 0.033 0.033 5.803 5.803 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.243 4.421 build_core_ppl_forces 11 5.9 3.964 4.073 3.964 4.073 ot_diis_step 96 11.5 0.005 0.005 3.867 3.867 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.808 3.863 mp_alltoall_z22v 1081 15.6 3.753 3.797 3.753 3.797 wfi_extrapolate 11 7.9 0.001 0.001 3.767 3.767 dbcsr_mm_accdrv_process 8450 16.1 0.966 1.050 3.655 3.659 dbcsr_complete_redistribute 317 12.2 1.239 1.265 3.407 3.655 qs_create_task_list 11 7.9 0.000 0.000 3.390 3.516 generate_qs_task_list 11 8.9 1.426 1.436 3.390 3.516 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.487 3.489 apply_single 107 13.6 0.001 0.001 3.487 3.488 mp_waitall_1 55487 16.8 3.245 3.380 3.245 3.380 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.123 3.124 calculate_dm_sparse 107 9.5 0.001 0.001 3.084 3.101 qs_ot_get_p 107 10.4 0.001 0.001 2.873 2.874 multiply_cannon_sync_h2d 3932 15.4 2.786 2.829 2.786 2.829 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.714 2.737 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.689 2.690 transfer_rs2pw 439 10.6 0.007 0.007 2.326 2.472 pw_poisson_solve 107 10.3 0.003 0.003 2.410 2.414 yz_to_x 546 14.1 0.419 0.425 2.342 2.373 cp_fm_cholesky_invert 11 10.9 2.335 2.335 2.335 2.335 calculate_first_density_matrix 1 7.0 0.000 0.000 2.310 2.310 x_to_yz 535 15.2 0.461 0.464 2.292 2.295 jit_kernel_multiply 10 15.7 2.158 2.248 2.158 2.248 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.176 2.177 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.151 2.173 transfer_rs2pw_140 118 11.5 1.359 1.377 1.934 2.086 build_core_ppl 11 7.9 1.998 2.048 1.998 2.048 pw_gpu_fg 546 14.1 2.004 2.027 2.004 2.027 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.692 1.943 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 1.942 1.943 qs_ot_p2m_diag 44 11.0 0.075 0.077 1.874 1.875 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=92.052, 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=65.786, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.201, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.968, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.38, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=3.964, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=3.753, 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 0.043 0.044 239.475 239.475 qs_mol_dyn_low 1 2.0 0.004 0.005 238.765 238.767 qs_forces 11 3.9 0.002 0.002 238.715 238.716 qs_energies 11 4.9 0.001 0.001 207.663 207.663 velocity_verlet 10 3.0 0.001 0.002 188.144 188.162 scf_env_do_scf 11 5.9 0.001 0.002 187.227 187.228 scf_env_do_scf_inner_loop 106 6.8 0.006 0.008 163.649 163.649 rebuild_ks_matrix 117 8.5 0.001 0.001 123.865 123.868 qs_ks_build_kohn_sham_matrix 117 9.5 0.019 0.020 123.864 123.867 qs_ks_update_qs_env 120 7.8 0.001 0.001 110.240 110.244 fft_wrap_pw1pw2 2000 12.9 0.044 0.044 68.679 68.770 qs_vxc_create 117 10.5 0.004 0.004 65.334 65.356 xc_vxc_pw_create 117 11.5 1.455 1.464 65.330 65.352 fft_wrap_pw1pw2_200 1298 14.3 0.008 0.008 65.096 65.212 qs_rho_update_rho_low 117 7.9 0.001 0.001 61.101 61.113 calculate_rho_elec 117 8.9 1.212 1.212 61.100 61.112 sum_up_and_integrate 117 10.5 0.003 0.003 44.279 44.343 integrate_v_rspace 117 11.5 0.213 0.215 44.094 44.157 grid_collocate_task_list 117 9.9 41.838 41.980 41.838 41.980 xc_pw_derive 702 13.5 0.010 0.010 38.332 38.381 xc_rho_set_and_dset_create 117 12.5 0.928 0.936 38.005 38.086 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.420 10.445 36.861 36.875 grid_integrate_task_list 117 12.5 33.072 33.134 33.072 33.134 pw_gpu_r3dc1d_3d_ps 947 14.5 9.361 9.430 31.762 31.838 xc_pw_divergence 117 12.5 0.005 0.006 25.482 25.542 init_scf_loop 14 6.8 0.000 0.001 23.515 23.516 density_rs2pw 117 9.9 0.009 0.009 18.025 18.179 mp_alltoall_z22v 2000 16.9 17.928 17.983 17.928 17.983 dbcsr_multiply_generic 2035 12.5 0.139 0.140 17.729 17.790 xc_functional_eval 117 13.5 0.002 0.002 17.099 17.154 pbe_lda_eval 117 14.5 17.097 17.152 17.097 17.152 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 16.456 16.657 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.375 14.376 qs_scf_new_mos 106 7.8 0.001 0.001 13.092 13.097 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.091 13.096 x_to_yz 1053 16.2 2.583 2.586 12.106 12.137 ot_scf_mini 106 9.8 0.003 0.003 11.725 11.725 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.040 11.040 potential_pw2rs 117 12.5 0.058 0.058 10.808 10.809 yz_to_x 947 15.5 1.826 1.831 10.232 10.253 init_scf_run 11 5.9 0.000 0.000 8.924 8.924 scf_env_initial_rho_setup 11 6.9 0.000 0.001 8.923 8.923 multiply_cannon 2035 13.5 0.298 0.298 8.906 8.909 build_core_ppl_forces 11 5.9 8.444 8.605 8.444 8.605 pw_gpu_sf 1053 16.2 8.394 8.399 8.394 8.399 prepare_preconditioner 14 7.8 0.000 0.000 8.114 8.117 make_preconditioner 14 8.8 0.000 0.000 8.114 8.117 multiply_cannon_loop 2035 14.5 0.230 0.231 7.911 7.913 pw_gpu_fg 947 15.5 7.480 7.499 7.480 7.499 make_m2s 4070 13.5 0.042 0.042 7.347 7.347 make_images 4070 14.5 0.983 0.991 7.170 7.171 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.043 7.146 ot_mini 106 10.8 0.001 0.001 7.132 7.132 wfi_extrapolate 11 7.9 0.001 0.001 6.949 6.950 pw_gpu_ffc 1053 16.2 5.923 5.949 5.923 5.949 build_kinetic_matrix_low 22 6.9 5.048 5.089 5.134 5.176 build_overlap_matrix_low 22 6.9 4.974 4.990 5.047 5.063 pw_poisson_solve 117 10.5 0.003 0.003 4.737 4.749 pw_gpu_cff 947 15.5 4.629 4.637 4.629 4.637 transfer_rs2pw 479 10.8 0.009 0.009 4.192 4.452 qs_ot_get_derivative 106 11.8 0.001 0.001 4.414 4.416 multiply_cannon_multrec 4070 15.5 1.719 1.742 4.172 4.201 pw_derive 1053 13.8 4.117 4.133 4.117 4.133 make_full_single_inverse 14 9.8 0.002 0.002 4.037 4.039 make_images_data 4070 15.5 0.053 0.054 3.864 3.881 hybrid_alltoall_any 4213 16.4 2.711 2.713 3.856 3.875 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.653 3.758 transfer_rs2pw_200 128 11.7 2.481 2.534 3.491 3.757 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.339 3.482 build_core_ppl 11 7.9 3.227 3.293 3.227 3.293 mp_waitall_1 57459 16.9 3.253 3.253 3.253 3.253 transfer_pw2rs 479 13.4 0.005 0.005 3.021 3.021 pw_copy 1755 13.0 2.761 2.769 2.761 2.769 ot_diis_step 106 11.8 0.005 0.005 2.698 2.698 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.604 2.627 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.511 2.512 dbcsr_sym_matrix_vector_mult 1269 12.5 0.034 0.034 2.478 2.479 transfer_pw2rs_200 128 14.1 1.575 1.576 2.422 2.422 qs_create_task_list 11 7.9 0.000 0.000 2.336 2.336 generate_qs_task_list 11 8.9 1.311 1.315 2.335 2.336 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.310 2.311 apply_single 120 13.8 0.001 0.001 2.310 2.311 gev_build_subspace 23 11.5 0.009 0.009 2.308 2.308 dbcsr_complete_redistribute 323 11.8 0.874 0.897 2.113 2.294 dbcsr_mm_accdrv_process 9388 16.2 0.592 0.599 2.195 2.201 pw_poisson_set 118 11.5 0.005 0.005 2.167 2.179 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.162 2.170 2.167 2.175 calculate_dm_sparse 117 9.7 0.001 0.001 2.038 2.043 qs_ot_get_derivative_taylor 89 12.9 0.003 0.003 1.960 1.962 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.919 1.921 multiply_cannon_sync_h2d 4070 15.5 1.770 1.816 1.770 1.816 pw_integral_ab_c1d_c1d_gs 117 11.5 1.780 1.780 1.796 1.796 qs_ot_get_p 120 10.5 0.001 0.001 1.631 1.635 pw_axpy 1170 12.0 1.606 1.618 1.606 1.618 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.416 1.466 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.440 1.441 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.287 1.433 dbcsr_special_finalize 6105 15.5 0.033 0.033 1.429 1.430 mp_sendrecv_dv 479 12.8 1.220 1.428 1.220 1.428 calculate_rho_core 11 7.9 0.161 0.162 1.268 1.373 dbcsr_merge_single_wm 4070 16.5 0.129 0.131 1.321 1.322 cp_fm_cholesky_invert 14 10.8 1.293 1.293 1.293 1.293 multiply_cannon_metrocomm1 4070 15.5 0.011 0.011 1.184 1.203 dbcsr_dot 1125 12.2 1.133 1.135 1.196 1.201 calculate_first_density_matrix 1 7.0 0.000 0.000 1.152 1.152 jit_kernel_multiply 12 15.0 1.105 1.108 1.105 1.108 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 0.929 0.973 dbcsr_sort_data 4070 17.5 0.925 0.926 0.925 0.926 dbcsr_finalize 4628 13.9 0.059 0.059 0.874 0.905 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.896 0.897 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.738 0.876 dbcsr_merge_all 4098 15.1 0.178 0.178 0.768 0.800 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.795 0.797 build_core_ppnl_forces 11 5.9 0.776 0.796 0.776 0.796 dbcsr_copy 7812 13.3 0.196 0.197 0.788 0.794 mp_alltoall_d11v 1899 13.8 0.768 0.786 0.768 0.786 qs_ot_p2m_diag 19 11.0 0.035 0.036 0.761 0.762 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.749 0.750 calculate_ptrace_kp 234 9.5 0.001 0.001 0.748 0.749 cp_fm_cholesky_decompose 28 10.5 0.682 0.725 0.682 0.725 grid_create_task_list 11 9.9 0.705 0.716 0.705 0.716 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.680 0.683 make_images_pack 4070 15.5 0.629 0.634 0.643 0.648 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.640 0.640 qs_init_subsys 1 2.0 0.001 0.001 0.626 0.626 qs_env_setup 1 3.0 0.000 0.000 0.618 0.619 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.618 0.619 pw_env_rebuild 1 5.0 0.000 0.000 0.618 0.619 cp_fm_uplo_to_full 47 13.4 0.466 0.613 0.466 0.613 mp_sum_d 3821 11.6 0.414 0.611 0.414 0.611 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.607 0.607 cp_fm_diag_elpa_base 19 14.0 0.596 0.598 0.606 0.606 pw_grid_setup 4 6.0 0.000 0.000 0.593 0.594 pw_grid_setup_internal 4 7.0 0.007 0.007 0.582 0.583 pw_zero 585 13.0 0.547 0.553 0.547 0.553 transfer_rs2pw_70 117 11.9 0.379 0.380 0.543 0.549 dbcsr_copy_into_existing 22 7.9 0.539 0.545 0.539 0.545 make_basis_sm 14 9.3 0.001 0.001 0.542 0.543 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.536 0.537 acc_transpose_blocks 4070 15.5 0.022 0.022 0.506 0.506 dbcsr_mm_accdrv_process_sort 9388 17.2 0.498 0.502 0.498 0.502 pw_grid_sort 4 8.0 0.345 0.346 0.466 0.468 transfer_pw2rs_70 117 14.5 0.308 0.308 0.467 0.468 calculate_ecore_overlap 22 5.9 0.001 0.001 0.245 0.445 dbcsr_sort_indices 10929 16.5 0.420 0.421 0.420 0.421 parallel_gemm_fm_cosma 96 8.9 0.405 0.407 0.405 0.407 mp_sum_l 6134 13.5 0.344 0.404 0.344 0.404 ot_scf_init 14 7.8 0.002 0.002 0.397 0.402 compute_matrix_w 11 5.9 0.000 0.000 0.389 0.391 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.389 0.391 reorthogonalize_vectors 10 9.0 0.000 0.000 0.383 0.384 dbcsr_data_copy_aa2 2343 15.5 0.365 0.379 0.365 0.379 mp_alltoall_i22 633 13.6 0.195 0.341 0.195 0.341 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.212 0.213 0.328 0.330 dbcsr_desymmetrize_deep 143 11.8 0.088 0.090 0.328 0.328 dbcsr_add_d 1795 13.1 0.003 0.003 0.315 0.315 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.315 0.315 dbcsr_add_anytype 1795 14.1 0.168 0.170 0.312 0.312 pw_scale 468 12.0 0.301 0.307 0.301 0.307 distribute_tasks 11 9.9 0.305 0.306 0.305 0.306 setup_rec_index_2d 4070 14.5 0.293 0.294 0.293 0.294 integrate_v_core_rspace 11 7.9 0.067 0.067 0.275 0.276 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.258 0.259 pw_multiply_with 117 11.5 0.257 0.257 0.257 0.257 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.255 0.256 dbcsr_mm_multrec_finalize 2035 17.5 0.021 0.022 0.253 0.254 dbcsr_make_untransposed_blocks 2481 13.4 0.231 0.231 0.242 0.242 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=239.475, 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=119.11999999999999, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=41.838, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.072, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=17.928, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=17.097, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.42, 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 0.193 1032.057 1032.057 qs_mol_dyn_low 1 2.0 0.004 0.004 1029.824 1029.827 qs_forces 11 3.9 0.002 0.002 1029.773 1029.773 qs_energies 11 4.9 0.001 0.001 926.243 926.244 scf_env_do_scf 11 5.9 0.001 0.002 887.794 887.795 velocity_verlet 10 3.0 0.002 0.002 823.148 823.166 scf_env_do_scf_inner_loop 106 6.8 0.007 0.010 796.810 796.810 rebuild_ks_matrix 117 8.5 0.001 0.001 751.045 751.050 qs_ks_build_kohn_sham_matrix 117 9.5 0.021 0.021 751.044 751.049 qs_ks_update_qs_env 119 7.8 0.001 0.001 662.032 662.036 qs_vxc_create 117 10.5 0.004 0.004 510.611 510.620 xc_vxc_pw_create 117 11.5 4.687 4.696 510.607 510.616 fft_wrap_pw1pw2 3053 12.6 0.069 0.070 431.122 431.714 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 413.506 414.121 xc_rho_set_and_dset_create 117 12.5 5.990 6.017 382.053 382.856 xc_functional_eval 234 13.5 0.004 0.004 279.555 280.318 libxc_lda_eval 234 14.5 279.545 280.308 279.552 280.314 qs_rho_update_rho_low 117 7.9 0.001 0.001 225.416 225.422 calculate_rho_elec 234 8.9 6.826 6.835 225.414 225.421 pw_gpu_c1dr3d_3d_ps 1521 15.1 120.821 120.891 216.095 216.115 pw_gpu_r3dc1d_3d_ps 1532 14.1 122.345 122.345 214.940 215.553 sum_up_and_integrate 117 10.5 0.005 0.005 186.802 186.889 xc_pw_derive 702 13.5 0.011 0.012 185.815 186.552 integrate_v_rspace 234 11.5 0.430 0.431 185.921 186.008 density_rs2pw 234 9.9 0.022 0.022 163.980 164.366 xc_pw_divergence 117 12.5 0.007 0.007 122.595 123.306 potential_pw2rs 234 12.5 0.284 0.287 96.678 96.831 init_scf_loop 13 6.8 0.000 0.000 90.918 90.919 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 89.767 89.768 grid_integrate_task_list 234 12.5 88.811 88.877 88.811 88.877 mp_alltoall_z22v 3053 16.6 71.641 72.517 71.641 72.517 grid_collocate_task_list 234 9.9 54.475 54.885 54.475 54.885 yz_to_x 1532 15.1 7.818 7.849 44.790 45.458 x_to_yz 1521 16.1 9.454 9.502 44.123 44.254 transfer_rs2pw 947 10.9 0.020 0.020 35.268 35.761 transfer_rs2pw_400 245 11.8 25.529 25.557 30.924 31.404 pw_gpu_sf 1521 16.1 31.201 31.281 31.201 31.281 pw_gpu_fg 1532 15.1 30.318 30.330 30.318 30.330 transfer_pw2rs 947 13.5 0.016 0.016 29.237 29.240 transfer_pw2rs_400 245 14.3 20.991 21.109 25.998 26.000 init_scf_run 11 5.9 0.000 0.000 24.594 24.594 scf_env_initial_rho_setup 11 6.9 0.000 0.001 24.593 24.594 wfi_extrapolate 11 7.9 0.002 0.002 21.104 21.104 pw_gpu_ffc 1521 16.1 19.922 19.923 19.922 19.923 dbcsr_multiply_generic 2100 12.6 0.142 0.144 18.261 18.363 pw_poisson_solve 117 10.5 0.003 0.003 17.603 17.639 pw_gpu_cff 1532 15.1 17.337 17.379 17.337 17.379 fft_wrap_pw1pw2_140 468 13.2 0.003 0.004 13.867 13.878 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 13.570 13.757 qs_scf_new_mos 106 7.8 0.001 0.001 13.406 13.408 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.405 13.407 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.369 13.369 pw_derive 1053 13.8 12.493 12.522 12.493 12.522 ot_scf_mini 106 9.8 0.003 0.003 12.018 12.022 pw_copy 2223 13.1 9.412 9.471 9.412 9.471 multiply_cannon 2100 13.6 0.299 0.303 9.037 9.063 mp_waitall_1 59747 17.0 8.387 8.492 8.387 8.492 pw_integral_ab_c1d_c1d_gs 117 11.5 8.114 8.212 8.298 8.318 multiply_cannon_loop 2100 14.6 0.244 0.246 8.019 8.025 prepare_preconditioner 13 7.8 0.000 0.000 8.013 8.016 make_preconditioner 13 8.8 0.000 0.000 8.013 8.016 make_m2s 4200 13.6 0.042 0.042 7.389 7.405 ot_mini 106 10.8 0.001 0.001 7.298 7.301 make_images 4200 14.6 0.999 1.005 7.211 7.227 mp_sendrecv_dv 947 12.9 6.544 7.059 6.544 7.059 qs_env_update_s_mstruct 11 6.9 0.000 0.000 6.991 7.017 pw_poisson_set 118 11.5 0.006 0.006 6.879 6.915 build_core_ppl_forces 11 5.9 6.370 6.534 6.370 6.534 pw_axpy 1638 11.7 6.097 6.119 6.097 6.119 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.008 6.077 calculate_rho_core 11 7.9 0.444 0.445 4.989 5.060 build_kinetic_matrix_low 22 6.9 4.523 4.546 4.603 4.625 qs_ot_get_derivative 106 11.8 0.002 0.002 4.541 4.546 build_overlap_matrix_low 22 6.9 4.445 4.446 4.514 4.515 multiply_cannon_multrec 4200 15.6 1.773 1.792 4.211 4.235 hybrid_alltoall_any 4338 16.5 2.702 2.721 3.880 3.898 make_images_data 4200 15.6 0.053 0.054 3.868 3.887 make_full_single_inverse 13 9.8 0.002 0.002 3.858 3.858 transfer_rs2pw_140 234 11.9 2.719 2.726 3.641 3.662 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.410 3.544 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.811 2.841 ot_diis_step 106 11.8 0.005 0.005 2.737 2.737 build_core_ppl 11 7.9 2.573 2.624 2.573 2.624 transfer_pw2rs_140 234 14.5 1.692 1.698 2.615 2.617 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.420 2.420 dbcsr_sym_matrix_vector_mult 1206 12.5 0.033 0.033 2.391 2.391 dbcsr_complete_redistribute 312 11.8 0.964 0.974 2.221 2.367 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.319 2.324 apply_single 119 13.8 0.001 0.001 2.319 2.324 gev_build_subspace 22 11.5 0.009 0.009 2.235 2.236 pw_zero 702 12.6 2.208 2.220 2.208 2.220 dbcsr_mm_accdrv_process 9484 16.3 0.459 0.600 2.181 2.184 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.103 2.107 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.084 2.098 2.089 2.103 calculate_dm_sparse 117 9.7 0.001 0.001 2.064 2.067 qs_init_subsys 1 2.0 0.001 0.001 1.966 1.966 qs_env_setup 1 3.0 0.000 0.000 1.958 1.959 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 1.958 1.959 pw_env_rebuild 1 5.0 0.000 0.000 1.958 1.959 pw_grid_setup 4 6.0 0.000 0.000 1.896 1.897 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.885 1.887 pw_grid_setup_internal 4 7.0 0.019 0.019 1.865 1.866 multiply_cannon_sync_h2d 4200 15.6 1.773 1.834 1.773 1.834 qs_create_task_list 11 7.9 0.000 0.000 1.768 1.816 generate_qs_task_list 11 8.9 0.905 0.912 1.768 1.816 qs_ot_get_p 119 10.6 0.001 0.001 1.700 1.703 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.647 1.660 pw_grid_sort 4 8.0 1.128 1.131 1.528 1.537 mp_sum_d 3885 11.5 0.953 1.467 0.953 1.467 dbcsr_special_finalize 6300 15.6 0.035 0.036 1.434 1.441 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.284 1.418 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.408 1.412 jit_kernel_multiply 13 15.1 1.203 1.342 1.203 1.342 integrate_v_core_rspace 11 7.9 0.152 0.152 1.334 1.335 dbcsr_merge_single_wm 4200 16.6 0.128 0.130 1.321 1.326 multiply_cannon_metrocomm1 4200 15.6 0.012 0.012 1.219 1.244 cp_fm_cholesky_invert 13 10.8 1.219 1.219 1.219 1.219 dbcsr_dot 1134 12.2 1.150 1.154 1.212 1.219 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.171 1.183 calculate_first_density_matrix 1 7.0 0.000 0.000 1.110 1.110 pw_scale 585 11.9 1.101 1.104 1.101 1.104 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1032.057, 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=348.894, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_lda_eval", label="libxc_lda_eval", y=279.545, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=122.345, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=120.821, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.811, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=71.641, 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 0.018 0.020 103.115 103.115 qs_energies 1 2.0 0.000 0.000 102.804 102.805 mp2_main 1 3.0 0.000 0.000 96.234 96.236 mp2_gpw_main 1 4.0 0.000 0.000 94.564 94.566 rpa_ri_compute_en 1 5.0 0.000 0.000 86.390 86.391 rpa_num_int 1 6.0 0.001 0.001 86.381 86.383 dbt_total 2336 9.6 0.020 0.020 68.761 68.761 compute_mat_P_omega 1 7.0 0.001 0.002 68.551 68.551 compute_mat_P_omega_contract 10 8.0 5.225 5.236 68.230 68.239 dbt_contract 787 11.0 0.047 0.047 45.431 45.432 dbt_tas_total 1149 12.2 0.138 0.138 35.525 35.526 dbt_tas_multiply 807 12.1 0.003 0.003 34.812 34.812 dbt_tas_dbm 807 14.1 0.006 0.006 27.287 27.287 dbm_multiply 807 16.1 25.950 26.176 25.950 26.176 compute_mat_P_omega_calc_M_occ 250 9.0 5.222 5.225 23.841 23.841 dbt_copy 1107 10.7 0.066 0.067 23.501 23.828 dbt_tas_mm_1N 524 15.1 0.003 0.003 17.606 17.883 dbt_reshape 594 11.8 6.495 6.661 15.819 15.920 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.095 15.096 compute_QP_energies 1 7.0 0.000 0.000 11.849 11.849 compute_self_energy_cubic_gw 1 8.0 0.125 0.126 11.849 11.849 dbt_tas_reserve_blocks_index 3266 14.3 0.683 0.684 10.107 10.545 dbm_reserve_blocks 3634 15.3 9.708 10.146 9.708 10.146 dbt_crop 1042 12.0 6.517 6.587 8.744 8.853 dbt_reserve_blocks_index 2347 13.0 0.328 0.331 8.460 8.761 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.760 8.760 dbt_reserve_blocks_index_array 2289 12.1 0.011 0.011 8.263 8.577 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 8.164 8.164 mp_waitall_2 2656 15.9 7.545 7.557 7.545 7.557 dbt_tas_mm_2 251 15.0 0.002 0.002 7.476 7.476 dbt_communicate_buffer 594 12.8 0.011 0.012 6.855 6.874 scf_env_do_scf 1 3.0 0.000 0.000 5.966 5.966 scf_env_do_scf_inner_loop 17 4.0 0.001 0.002 5.966 5.966 contract_cubic_gw 21 9.0 0.000 0.000 5.616 5.616 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.466 5.479 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.252 5.263 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.435 4.478 dbt_tas_copy 511 11.5 2.470 2.528 4.266 4.456 multiply_cannon 30 9.1 0.013 0.014 4.241 4.279 multiply_cannon_loop 30 10.1 0.004 0.004 4.188 4.228 get_2c_integrals 1 6.0 0.000 0.000 3.812 3.812 multiply_cannon_multrec 60 11.1 0.252 0.253 3.650 3.650 mp_sync 8688 11.6 2.624 3.304 2.624 3.304 dbcsr_mm_accdrv_process 328 12.3 0.022 0.022 3.122 3.131 jit_kernel_multiply 17 11.6 3.094 3.103 3.094 3.103 qs_scf_new_mos 17 5.0 0.000 0.000 2.991 3.023 compute_2c_integrals 1 7.0 0.000 0.000 3.020 3.020 trace_sigma_gw 21 9.0 0.359 0.367 2.712 2.712 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.512 2.520 fill_fm_L_from_L_loc_non_block 1 8.0 0.000 0.000 2.449 2.472 qs_ks_build_kohn_sham_matrix 18 6.9 0.002 0.002 2.459 2.461 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.225 0.228 2.288 2.433 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.429 2.431 rebuild_ks_matrix 17 6.0 0.000 0.000 2.422 2.424 convert_to_new_pgrid 2421 14.1 0.034 0.034 2.381 2.387 fill_fm_L_from_L_loc_non_block 1 9.0 2.352 2.375 2.352 2.375 dbm_copy 1614 15.1 2.347 2.354 2.347 2.354 build_3c_integrals 5 6.0 1.430 1.457 2.055 2.201 dbt_split_copyback 70 10.6 0.849 0.850 2.108 2.134 rpa_num_int_RPA_matrix_operati 10 7.0 0.000 0.000 2.078 2.078 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=103.115, yerr=0.0 Plot: name="GW_PBE_4benzene_timings_6cpu_1gpu", title="Timings of GW_PBE_4benzene with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="rest", label="rest", y=46.89999999999999, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=25.95, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=9.708, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=7.545, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.517, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=6.495, yerr=0.0 Running RI-HFX_H2O-32.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-HFX_H2O-32_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.023 200.081 200.081 qs_forces 1 2.0 0.000 0.000 199.641 199.641 rebuild_ks_matrix 7 6.6 0.000 0.000 195.617 195.618 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 195.617 195.618 hfx_ks_matrix 7 8.6 0.000 0.000 191.672 191.672 dbt_total 849 11.0 0.009 0.009 142.238 142.238 hfx_ri_update_ks 7 9.6 0.000 0.000 107.505 107.505 hfx_ri_update_ks_Pmat 7 10.6 22.225 22.230 107.500 107.501 qs_energies 1 3.0 0.000 0.000 102.542 102.542 scf_env_do_scf 1 4.0 0.000 0.000 100.607 100.607 qs_ks_update_qs_env 8 6.0 0.000 0.000 98.564 98.565 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 97.060 97.060 hfx_ri_update_forces 1 7.0 1.070 1.071 84.164 84.164 dbt_contract 207 12.4 0.049 0.050 80.606 80.606 dbt_tas_total 369 13.4 0.076 0.077 66.365 66.365 dbt_tas_multiply 216 13.5 0.001 0.001 63.469 63.469 dbt_copy 423 11.8 0.044 0.045 56.736 56.887 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 53.897 53.898 dbt_tas_dbm 216 15.5 0.002 0.002 49.708 49.708 hfx_ri_forces_Pmat_3c 1 8.0 3.560 3.570 48.489 48.495 dbm_multiply 216 17.5 46.916 47.095 46.916 47.095 init_scf_loop 2 5.0 0.000 0.000 46.707 46.708 dbt_reshape 175 13.2 19.381 19.414 43.424 43.534 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 30.189 30.189 precalc_derivatives 1 8.0 1.908 1.910 29.777 29.780 mp_waitall_2 1022 16.5 22.172 22.196 22.172 22.196 dbt_tas_mm_2 91 16.5 0.001 0.001 20.650 20.650 dbt_tas_reserve_blocks_index 1323 15.4 1.820 1.828 18.421 18.529 dbt_communicate_buffer 175 14.2 0.004 0.004 18.266 18.364 dbm_reserve_blocks 1491 16.3 17.233 17.347 17.233 17.347 dbt_crop 372 13.7 13.056 13.163 16.963 17.020 build_3c_derivatives 3 9.0 2.495 2.563 16.854 16.861 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 16.459 16.460 dbt_tas_mm_3T 77 17.1 0.001 0.001 15.731 16.028 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 15.145 15.145 dbt_reserve_blocks_index 889 14.5 0.643 0.645 14.997 15.071 dbt_reserve_blocks_index_array 859 13.5 0.007 0.007 14.713 14.790 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 14.480 14.480 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.092 11.184 dbt_tas_copy 248 12.5 4.229 4.265 8.063 8.070 mp_sync 2901 12.8 6.512 6.827 6.512 6.827 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.370 5.370 dbt_tas_replicate 168 15.1 2.268 2.275 5.061 5.096 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.623 4.624 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.769 1.783 4.579 4.592 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=200.081, 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=72.154, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=46.916, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=22.225, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=22.172, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=19.381, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=17.233, 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 0.009 0.010 102.284 102.284 qs_energies 1 2.0 0.000 0.000 102.102 102.102 mp2_main 1 3.0 0.000 0.000 95.260 95.260 mp2_gpw_main 1 4.0 0.001 0.001 94.873 94.873 mp2_ri_gpw_compute_in 1 5.0 0.547 0.548 51.125 51.142 mp2_ri_gpw_compute_en 1 5.0 0.095 0.097 43.688 43.705 mp2_ri_gpw_compute_in_loop 1 6.0 0.013 0.014 43.024 43.041 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.855 12.877 41.065 41.066 dbcsr_multiply_generic 2666 8.0 0.162 0.163 22.332 22.535 ao_to_mo_and_store_B_mult_1 1328 7.0 0.014 0.015 21.446 21.648 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.733 0.733 16.405 16.462 mp2_eri_3c_integrate_gpw 1328 7.0 0.018 0.018 15.926 16.136 local_gemm 1040 8.0 15.671 15.729 15.671 15.729 make_m2s 5332 9.0 0.055 0.055 12.603 12.623 make_images 5332 10.0 2.228 2.232 12.415 12.433 multiply_cannon 2666 9.0 0.405 0.406 9.053 9.235 hybrid_alltoall_any 6683 11.6 8.333 8.341 8.608 8.617 make_images_data 5332 11.0 0.070 0.073 8.516 8.527 multiply_cannon_loop 2666 10.0 0.197 0.202 7.847 7.960 fft_wrap_pw1pw2 26668 10.4 0.137 0.138 7.635 7.888 integrate_v_rspace 1338 8.0 1.056 1.060 7.700 7.716 get_2c_integrals 1 6.0 0.004 0.004 7.552 7.553 collocate_function 1328 8.0 5.123 5.141 7.143 7.366 compute_2c_integrals 1 7.0 0.006 0.008 7.008 7.008 compute_2c_integrals_loop_lm 1 8.0 0.013 0.022 6.824 6.838 mp2_eri_2c_integrate_gpw 1 9.0 2.027 2.054 6.811 6.834 scf_env_do_scf 1 3.0 0.000 0.000 5.985 5.986 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 5.984 5.986 mp2_ri_gpw_compute_en_comm 221 7.0 1.027 1.029 5.656 5.678 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.567 3.580 5.416 5.447 grid_integrate_task_list 1338 9.0 5.350 5.355 5.350 5.355 mp2_ri_gpw_compute_en_ener 1040 7.0 4.984 5.047 4.984 5.047 fft_wrap_pw1pw2_20 10647 11.4 0.022 0.023 4.346 4.581 multiply_cannon_multrec 2676 11.0 2.096 2.414 4.143 4.478 qs_scf_new_mos 10 5.0 0.000 0.000 4.342 4.342 pw_gpu_r3dc1d_3d 13282 12.2 3.766 4.070 3.766 4.070 mp_sendrecv_dm3 442 8.0 3.603 3.625 3.603 3.625 eigensolver 11 5.8 0.001 0.002 3.073 3.075 potential_pw2rs 2666 10.0 0.101 0.101 2.688 2.757 pw_gpu_c1dr3d_3d 13280 12.7 2.667 2.719 2.667 2.719 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.430 2.431 cp_fm_diag_elpa_base 11 7.8 2.348 2.366 2.429 2.429 fft_wrap_pw1pw2_10 15957 11.5 0.020 0.021 2.377 2.396 collocate_single_gaussian 1328 10.0 0.094 0.096 2.285 2.363 copy_dbcsr_to_fm 1351 8.0 0.033 0.034 2.259 2.274 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.176 2.241 replicate_iaK_2intgroup 1 6.0 2.086 2.093 2.226 2.233 fill_local_i_aL 884 7.5 2.192 2.199 2.192 2.199 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=102.284, 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=54.952000000000005, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=15.671, 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=12.855, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.333, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.35, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="collocate_function", label="collocate_function", y=5.123, 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 0.077 0.077 202.263 202.263 qs_energies 1 2.0 0.000 0.000 201.158 201.159 scf_env_do_scf 1 3.0 0.000 0.000 187.976 187.976 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 187.976 187.976 qs_ks_update_qs_env 15 5.0 0.000 0.000 102.764 102.854 rebuild_ks_matrix 15 6.0 0.000 0.000 102.562 102.652 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 102.562 102.652 qs_vxc_create 15 8.0 0.059 0.117 60.074 60.134 qs_scf_new_mos 15 5.0 0.000 0.000 53.920 54.058 fft_wrap_pw1pw2 1086 10.0 0.026 0.027 52.661 52.667 calculate_dispersion_nonloc 15 9.0 10.845 10.871 51.624 51.625 eigensolver 15 6.0 0.002 0.002 44.682 44.699 sum_up_and_integrate 15 8.0 0.000 0.000 40.969 41.116 integrate_v_rspace 15 9.0 0.046 0.046 40.945 41.093 grid_integrate_task_list 15 10.0 33.683 33.773 33.683 33.773 qs_rho_update_rho_low 16 5.0 0.000 0.000 28.708 28.708 calculate_rho_elec 16 6.0 0.181 0.181 28.708 28.708 pw_gpu_c1dr3d_3d_ps 585 12.1 5.555 5.608 27.400 27.417 cp_fm_diag_elpa 15 7.0 0.000 0.000 27.370 27.375 cp_fm_diag_elpa_base 15 8.0 25.548 26.132 27.364 27.365 fft_wrap_pw1pw2_150 765 11.0 0.005 0.005 27.287 27.312 pw_gpu_r3dc1d_3d_ps 501 11.9 5.070 5.635 25.228 25.239 grid_collocate_task_list 16 7.0 17.204 17.242 17.204 17.242 cp_fm_cholesky_restore 45 7.0 15.346 16.076 15.346 16.076 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 13.398 13.447 density_rs2pw 16 7.0 0.001 0.001 11.310 11.348 mp_alltoall_z22v 1086 14.0 9.697 10.276 9.697 10.276 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 9.860 9.860 vdW_energy 15 10.0 9.404 9.421 9.404 9.421 pw_gpu_ffc 585 13.1 8.831 8.868 8.831 8.868 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.607 8.619 xc_vxc_pw_create 15 9.0 0.183 0.183 8.392 8.395 pw_gpu_cff 501 12.9 8.292 8.328 8.292 8.328 potential_pw2rs 15 10.0 0.007 0.007 7.216 7.273 pw_gpu_sf 585 13.1 6.837 6.859 6.837 6.859 copy_dbcsr_to_fm 16 5.9 0.001 0.001 6.269 6.458 pw_gpu_fg 501 12.9 6.355 6.398 6.355 6.398 x_to_yz 585 13.1 1.032 1.040 6.145 6.231 yz_to_x 501 12.9 0.871 0.881 5.455 5.930 dbcsr_complete_redistribute 46 8.3 1.695 1.719 5.720 5.764 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.373 5.380 cp_fm_uplo_to_full 30 8.0 3.779 5.104 3.779 5.104 xc_pw_derive 90 11.0 0.001 0.001 4.933 4.951 xc_rho_set_and_dset_create 15 10.0 0.131 0.134 4.901 4.914 build_core_ppnl 1 5.0 4.818 4.836 4.818 4.836 gspace_mixing 14 5.0 0.129 0.129 4.136 4.136 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=202.263, 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=99.637, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.683, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=25.548, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.204, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=15.346, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=10.845, 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 2.060 2.080 167.043 167.043 qs_energies 1 2.0 0.000 0.000 164.877 164.879 ls_scf 1 3.0 0.000 0.000 157.330 157.335 ls_scf_main 1 4.0 0.000 0.001 145.490 145.491 density_matrix_trs4 5 5.0 0.004 0.004 116.016 116.039 dbcsr_multiply_generic 95 6.2 0.170 0.170 100.355 100.358 multiply_cannon 95 7.2 1.601 1.761 70.544 70.566 multiply_cannon_loop 95 8.2 0.175 0.175 59.031 59.049 multiply_cannon_multrec 190 9.2 44.660 44.799 50.048 50.159 ls_scf_dm_to_ks 5 5.0 0.000 0.000 27.502 27.502 make_m2s 190 7.2 0.015 0.015 25.075 25.089 make_images 190 8.2 5.520 5.605 24.515 24.530 matrix_ls_to_qs 5 6.0 0.000 0.000 18.060 18.103 dbcsr_complete_redistribute 11 7.5 10.835 10.869 15.328 15.362 matrix_decluster 5 7.0 0.000 0.000 13.956 13.998 arnoldi_extremal 6 6.2 0.000 0.000 11.991 11.991 arnoldi_normal_ev 6 7.2 0.005 0.005 11.991 11.991 build_subspace 12 8.2 0.033 0.034 11.739 11.740 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.512 11.560 rebuild_ks_matrix 6 7.2 0.000 0.000 11.091 11.113 build_dftb_ks_matrix 6 8.2 0.001 0.001 11.091 11.113 build_dftb_coulomb 6 9.2 0.889 0.922 10.764 10.786 dbcsr_matrix_vector_mult 310 9.0 0.078 0.078 10.582 10.642 make_images_data 190 9.2 0.007 0.007 10.498 10.607 hybrid_alltoall_any 201 10.0 6.713 6.759 10.130 10.233 dbcsr_matrix_vector_mult_local 310 10.0 10.073 10.133 10.077 10.137 ls_scf_init_scf 1 4.0 0.000 0.000 10.076 10.082 tb_ewald_overlap 6 10.2 9.532 9.557 9.532 9.557 calculate_norms 380 9.2 8.124 8.127 8.124 8.127 ls_scf_init_matrix_S 1 5.0 0.000 0.000 7.971 7.973 dbcsr_finalize 277 7.6 0.095 0.100 7.647 7.661 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.481 7.482 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 7.218 7.219 dbcsr_merge_all 247 8.6 1.376 1.403 7.026 7.059 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.879 6.924 build_neighbor_lists_sab_tbe 1 5.0 6.684 6.729 6.684 6.729 setup_rec_index_2d 190 8.2 5.174 5.200 5.174 5.200 dbcsr_copy 443 8.0 0.964 0.970 5.079 5.087 dbcsr_special_finalize 285 9.2 0.005 0.005 4.853 4.858 dbcsr_data_new 3509 9.3 4.568 4.753 4.568 4.753 dbcsr_sort_indices 643 10.1 4.627 4.628 4.627 4.628 dbcsr_add_d 130 6.0 0.001 0.001 4.357 4.386 dbcsr_add_anytype 130 7.0 1.905 1.912 4.357 4.385 dbcsr_mm_accdrv_process 8119 10.0 0.436 0.490 4.315 4.333 dbcsr_dot 66 6.3 3.950 3.968 4.254 4.309 mp_waitall_1 2666 10.6 4.019 4.269 4.019 4.269 dbcsr_copy_into_existing 5 8.0 4.103 4.104 4.103 4.105 dbcsr_mm_accdrv_process_sort 8119 11.0 3.825 3.843 3.825 3.843 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.678 3.796 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.678 3.796 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.647 3.765 dbcsr_mm_accdrv_init 95 11.2 0.296 0.356 3.647 3.764 tree_to_linear_d 11 10.5 3.646 3.649 3.646 3.649 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=167.043, 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=83.819, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=44.66, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=10.835, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=10.073, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.532, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=8.124, 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 49.515 49.515 lib_test 1 2.0 0.000 0.000 49.508 49.509 dbcsr_run_tests 3 3.0 0.000 0.000 49.507 49.508 test_multiplies_multiproc 3 4.0 0.001 0.001 38.341 38.380 dbcsr_multiply_generic 9 5.0 0.002 0.002 29.606 29.608 multiply_cannon 9 6.0 0.282 0.374 19.405 19.950 multiply_cannon_loop 9 7.0 0.003 0.003 17.920 18.327 multiply_cannon_multrec 18 8.0 9.551 9.884 16.642 17.041 dbcsr_make_random_matrix 9 4.0 7.718 7.741 11.032 11.067 dbcsr_finalize 27 5.7 0.001 0.001 7.519 7.528 dbcsr_merge_all 18 6.5 3.714 3.739 7.406 7.413 dbcsr_mm_accdrv_process 8199 9.0 1.366 1.385 6.878 6.938 dbcsr_redistribute 9 5.0 3.661 3.678 6.169 6.180 make_m2s 18 6.0 0.001 0.001 5.168 5.175 make_images 18 7.0 0.380 0.385 5.133 5.140 dbcsr_mm_accdrv_process_sort 8199 10.0 4.765 4.768 4.765 4.768 make_images_data 18 8.0 0.001 0.001 3.033 3.036 hybrid_alltoall_any 18 9.0 2.503 2.508 2.992 2.995 mp_alltoall_d11v 27 6.0 2.206 2.224 2.206 2.224 tree_to_linear_d 9 7.0 1.903 1.914 1.903 1.914 dbcsr_data_copy_aa2 18 7.5 1.649 1.656 1.649 1.656 dbcsr_data_release 507 7.7 1.411 1.415 1.411 1.415 dbcsr_data_new 354 7.4 1.001 1.128 1.001 1.128 mp_sum_l 61 4.9 0.582 1.100 0.582 1.100 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.581 1.100 dbcsr_checksum 6 5.0 1.017 1.022 1.034 1.034 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=49.515, yerr=0.0 Plot: name="dbcsr_timings_6cpu_1gpu", title="Timings of dbcsr with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="rest", label="rest", y=20.106, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.551, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.718, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.765, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.714, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.661, 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 0.044 206.938 206.938 qs_mol_dyn_low 1 2.0 0.004 0.004 205.382 205.415 qs_forces 6 3.8 0.001 0.001 129.457 129.457 qs_energies 6 4.8 0.000 0.000 122.182 122.183 scf_env_do_scf 6 5.8 0.000 0.000 115.533 115.533 scf_env_do_scf_inner_loop 113 6.2 0.006 0.009 108.454 108.454 velocity_verlet 5 3.0 0.003 0.003 97.741 97.791 rebuild_ks_matrix 119 8.1 0.001 0.001 89.565 89.566 qs_ks_build_kohn_sham_matrix 119 9.1 0.019 0.019 89.565 89.565 qs_ks_update_qs_env 119 7.3 0.001 0.001 84.542 84.542 fft_wrap_pw1pw2 2059 12.4 0.042 0.042 70.099 70.137 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 67.235 67.286 qs_vxc_create 119 10.1 0.004 0.004 56.616 56.617 xc_vxc_pw_create 119 11.1 1.560 1.562 56.612 56.613 qmmm_el_coupling 6 3.8 0.000 0.000 40.111 40.112 qmmm_elec_with_gaussian 6 4.8 0.021 0.021 40.104 40.105 xc_pw_derive 714 13.1 0.009 0.010 39.422 39.425 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 38.509 38.659 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.615 10.708 37.842 37.885 qmmm_elec_gaussian_low_G 6 6.8 33.730 33.885 33.730 33.885 qmmm_forces 6 3.8 0.001 0.001 33.217 33.217 qmmm_forces_with_gaussian 6 4.8 0.023 0.023 32.493 32.747 pw_gpu_r3dc1d_3d_ps 964 14.0 9.505 9.582 32.204 32.208 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 31.147 31.398 xc_rho_set_and_dset_create 119 12.1 2.491 2.493 28.473 28.477 qmmm_forces_gaussian_low_G 6 6.8 25.976 26.338 25.976 26.338 xc_pw_divergence 119 12.1 0.005 0.005 26.177 26.177 qs_rho_update_rho_low 119 7.3 0.001 0.001 23.546 23.778 calculate_rho_elec 119 8.3 1.132 1.132 23.545 23.777 mp_alltoall_z22v 2059 16.4 17.937 18.112 17.937 18.112 density_rs2pw 119 9.3 0.008 0.008 17.275 17.498 sum_up_and_integrate 119 10.1 0.002 0.002 16.289 16.293 integrate_v_rspace 119 11.1 0.022 0.022 16.107 16.110 x_to_yz 1095 15.8 2.431 2.445 12.227 12.346 dbcsr_multiply_generic 2598 12.3 0.101 0.102 11.151 11.343 potential_pw2rs 119 12.1 0.034 0.035 10.417 10.418 yz_to_x 964 15.0 1.842 1.847 9.983 10.057 multiply_cannon 2598 13.3 0.233 0.234 9.473 9.773 qs_ks_ddapc 119 10.1 0.002 0.002 9.332 9.340 multiply_cannon_loop 2598 14.3 0.264 0.266 8.970 9.267 pw_gpu_sf 1095 15.8 8.533 8.546 8.533 8.546 pw_gpu_fg 964 15.0 7.688 7.695 7.688 7.695 init_scf_loop 6 6.8 0.000 0.000 7.076 7.076 qs_scf_new_mos 113 7.2 0.001 0.001 7.025 7.029 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.024 7.028 ot_scf_mini 113 9.2 0.002 0.002 6.735 6.737 multiply_cannon_multrec 5196 15.3 3.140 3.153 6.602 6.619 pw_gpu_ffc 1095 15.8 6.449 6.481 6.449 6.481 grid_integrate_task_list 119 12.1 5.668 5.673 5.668 5.673 xc_functional_eval 238 13.1 0.003 0.003 5.439 5.453 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.172 5.283 qmmm_forces_with_gaussian_LG 6 7.8 5.172 5.283 5.172 5.283 grid_collocate_task_list 119 9.3 5.102 5.117 5.102 5.117 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.054 5.054 pw_gpu_cff 964 15.0 4.960 4.969 4.960 4.969 pw_poisson_solve 125 9.9 0.003 0.003 4.874 4.875 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 4.778 4.782 qmmm_elec_with_gaussian_LG 6 7.8 4.778 4.782 4.778 4.782 ot_mini 113 10.2 0.001 0.001 4.696 4.696 init_scf_run 6 5.8 0.000 0.000 4.506 4.506 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.505 4.505 pw_derive 1089 13.4 4.193 4.200 4.193 4.200 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=206.938, 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=109.17499999999998, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=33.73, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=25.976, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=17.937, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.615, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.505, yerr=0.0 Summary: Performance test took 41 minutes. Status: OK ---> Removed intermediate container 537513f83729 ---> 3e0e723b2813 Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 526cc6c42a35 ---> Removed intermediate container 526cc6c42a35 ---> 24edbb62d79f Step 47/47 : ENTRYPOINT [] ---> Running in 2e2e2401ee7c ---> Removed intermediate container 2e2e2401ee7c ---> 8ddbcf365054 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 8ddbcf365054 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: 2026-08-03 07:14:50+00:00