StartDate: 2026-08-19 07:13:17+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: cdae4438f6054d7b5f6944708ffe65bf476ad394 CommitTime: 2026-08-18 22:52:22 +0200 CommitAuthor: Dynamics of Condensed Matter CommitSubject: Add spatial distribution analysis tool (#5771) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=cdae4438f6054d7b5f6944708ffe65bf476ad394 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 425.2MB 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 6cb9b761b877: Pulling fs layer 2cd52cbb1ebe: Waiting 6e8af4fd0a07: Waiting 02cb0e091e33: Waiting 15a17189b2df: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 6cb9b761b877: Waiting 5a2aba542b08: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: 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 ---> 5daaa2888dd2 Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 2ac27cbee3c7 Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 2c2f3a94dc73 Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> d9bba12261ea Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> d1ed109daaa7 Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> 29dd761b2f14 Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 3062f2076979 Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> 7aba566bf212 Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> d5819bdad5a0 Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> c62b702d4454 Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> b8cfea8d511d Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 9fa5a895f396 Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> 9f88bbe89fae Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> dc8b6e804a9e Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> 46ab331cdc3c Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 2036339879dd Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> 0f8c22bc9e6a Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> 09c79881b918 Step 33/47 : WORKDIR /opt/cp2k ---> Using cache ---> 4ba4ae8501fc Step 34/47 : COPY ./src ./src ---> f62fe17af172 Step 35/47 : COPY ./data ./data ---> d2eed91781a4 Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> a1835ecae756 Step 37/47 : COPY ./cmake ./cmake ---> ab6b108248dd Step 38/47 : COPY ./CMakeLists.txt . ---> f6f8bc63f7f5 Step 39/47 : COPY ./CMakePresets.json . ---> c4b99a6cd0ad Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> f6721b8730fa Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in cd6333db64dd ==================== 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 -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS _mkl_interface_library _mkl_thread_library _mkl_core_library _mkl_scalapack_library _mkl_blacs_library) -- Checking for module 'openblas' -- Found openblas, version 0.3.34 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Checking for module 'scalapack' -- Package 'mpi', required by 'scalapack', not found Package 'lapack', required by 'scalapack', not found Package 'blas', required by 'scalapack', not found -- Found SCALAPACK: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a -- Found Threads: TRUE -- Using LIBXS + LIBXSMM for Small Matrix Multiplication -- CP2K_WITH_GPU is deprecated in favor of CMAKE_HIP_ARCHITECTURES or CMAKE_CUDA_ARCHITECTURES ------------------------------------------------------------ - DBCSR - ------------------------------------------------------------ -- Found MPI: TRUE (found version "5.0") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- The CUDA compiler identification is NVIDIA 12.9.86 with host compiler GNU 13.3.0 -- Detecting CUDA compiler ABI info -- Detecting CUDA compiler ABI info - done -- Check for working CUDA compiler: /usr/local/cuda/bin/nvcc - skipped -- Detecting CUDA compile features -- Detecting CUDA compile features - done -- Found CUDAToolkit: /usr/local/cuda/targets/x86_64-linux/include (found version "12.9.86") ----------------------------------------------------------- - CUDA - ----------------------------------------------------------- -- GPU architecture number: 70 -- GPU profiling enabled: OFF -- CUDA compiler and libraries found ------------------------------------------------------------ - OPENMP - ------------------------------------------------------------ -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Checking for one of the modules 'elpa_openmp' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -- Found 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 (14.8s) -- Generating done (0.6s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container cd6333db64dd ---> be5fd7430180 Step 42/47 : COPY ./benchmarks ./benchmarks ---> 5094570f1307 Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> bfc30387862b Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> f8b34091bcf0 Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 531a63c9bb89 ============== 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 0.030 0.031 106.369 106.369 qs_mol_dyn_low 1 2.0 0.005 0.005 105.907 105.910 qs_forces 11 3.9 0.002 0.002 105.853 105.853 qs_energies 11 4.9 0.001 0.001 93.851 93.852 scf_env_do_scf 11 5.9 0.001 0.001 77.387 77.387 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 65.885 65.885 velocity_verlet 10 3.0 0.002 0.002 65.588 65.608 rebuild_ks_matrix 119 8.3 0.001 0.001 28.222 28.224 qs_ks_build_kohn_sham_matrix 119 9.3 0.023 0.024 28.221 28.224 dbcsr_multiply_generic 2286 12.5 0.167 0.169 27.143 27.232 qs_ks_update_qs_env 119 7.6 0.001 0.001 26.201 26.204 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.680 22.695 calculate_rho_elec 119 8.7 0.943 0.947 22.679 22.694 qs_scf_new_mos 108 7.5 0.001 0.001 22.179 22.182 qs_scf_loop_do_ot 108 8.5 0.001 0.001 22.178 22.181 ot_scf_mini 108 9.5 0.003 0.003 20.118 20.121 fft_wrap_pw1pw2 1201 11.6 0.027 0.027 17.248 17.279 sum_up_and_integrate 119 10.3 0.005 0.005 14.785 14.872 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.810 14.832 integrate_v_rspace 119 11.3 0.375 0.377 14.672 14.759 multiply_cannon 2286 13.5 0.395 0.398 13.570 13.575 multiply_cannon_loop 2286 14.5 0.300 0.303 12.330 12.335 make_m2s 4572 13.5 0.052 0.052 11.771 11.772 ot_mini 108 10.5 0.001 0.001 11.763 11.765 make_images 4572 14.5 1.245 1.246 11.573 11.575 density_rs2pw 119 9.7 0.009 0.009 11.357 11.483 init_scf_loop 11 6.9 0.000 0.000 11.412 11.413 grid_collocate_task_list 119 9.7 10.356 10.464 10.356 10.464 pw_gpu_r3dc1d_3d_ps 606 13.1 2.442 2.468 8.850 8.851 build_core_hamiltonian_matrix_ 11 4.9 0.002 0.002 8.661 8.802 pw_gpu_c1dr3d_3d_ps 595 14.2 2.304 2.326 8.365 8.394 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.393 8.393 prepare_preconditioner 11 7.9 0.000 0.000 7.954 7.956 make_preconditioner 11 8.9 0.000 0.000 7.954 7.956 grid_integrate_task_list 119 12.3 7.596 7.687 7.596 7.687 init_scf_run 11 5.9 0.000 0.000 7.368 7.369 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.368 7.368 qs_ot_get_derivative 108 11.5 0.002 0.002 7.278 7.279 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.770 7.027 hybrid_alltoall_any 4725 16.4 5.113 5.122 6.953 6.954 make_images_data 4572 15.5 0.063 0.063 6.834 6.845 multiply_cannon_multrec 4572 15.5 2.059 2.061 6.743 6.752 potential_pw2rs 119 12.3 0.038 0.039 6.700 6.702 build_core_ppl_forces 11 5.9 4.447 4.563 4.447 4.563 mp_alltoall_z22v 1201 15.6 4.438 4.499 4.438 4.499 ot_diis_step 108 11.5 0.006 0.007 4.462 4.462 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.267 4.323 dbcsr_mm_accdrv_process 9594 16.2 1.053 1.078 4.282 4.296 wfi_extrapolate 11 7.9 0.002 0.002 4.227 4.227 mp_waitall_1 64495 16.9 3.891 3.934 3.891 3.934 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.861 3.864 apply_single 119 13.6 0.001 0.001 3.860 3.863 dbcsr_complete_redistribute 329 12.2 1.344 1.360 3.502 3.759 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.706 3.710 calculate_dm_sparse 119 9.5 0.001 0.001 3.599 3.602 qs_ot_get_p 119 10.4 0.002 0.002 3.580 3.584 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.196 3.197 transfer_rs2pw 487 10.6 0.010 0.010 2.856 3.038 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.009 3.010 multiply_cannon_sync_h2d 4572 15.5 2.973 3.004 2.973 3.004 qs_create_task_list 11 7.9 0.000 0.000 2.789 2.851 generate_qs_task_list 11 8.9 1.265 1.272 2.789 2.851 pw_poisson_solve 119 10.3 0.003 0.003 2.790 2.792 yz_to_x 606 14.1 0.477 0.480 2.750 2.787 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.768 2.769 x_to_yz 595 15.2 0.504 0.506 2.670 2.689 calculate_first_density_matrix 1 7.0 0.000 0.000 2.659 2.659 jit_kernel_multiply 10 15.6 2.577 2.588 2.577 2.588 transfer_rs2pw_140 130 11.5 1.688 1.705 2.396 2.588 cp_fm_cholesky_invert 11 10.9 2.566 2.567 2.566 2.567 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.532 2.534 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.441 2.441 qs_ot_p2m_diag 50 11.0 0.094 0.096 2.333 2.335 build_core_ppl 11 7.9 2.213 2.264 2.213 2.264 pw_gpu_fg 606 14.1 2.219 2.224 2.219 2.224 dbcsr_special_finalize 6858 15.5 0.045 0.046 2.210 2.210 transfer_dbcsr_to_fm 11 10.9 0.002 0.002 2.132 2.133 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=106.369, 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=74.419, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.356, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.596, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=5.113, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.447, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.438, 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 0.028 0.029 98.124 98.124 qs_mol_dyn_low 1 2.0 0.005 0.005 97.643 97.646 qs_forces 11 3.9 0.002 0.002 97.591 97.592 qs_energies 11 4.9 0.001 0.001 85.558 85.559 scf_env_do_scf 11 5.9 0.001 0.001 68.258 68.258 velocity_verlet 10 3.0 0.002 0.002 61.838 61.856 scf_env_do_scf_inner_loop 96 6.5 0.006 0.009 56.662 56.662 rebuild_ks_matrix 107 8.3 0.001 0.001 25.806 25.809 qs_ks_build_kohn_sham_matrix 107 9.3 0.021 0.021 25.805 25.808 dbcsr_multiply_generic 1966 12.4 0.148 0.148 24.699 24.750 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.664 23.665 qs_scf_new_mos 96 7.5 0.001 0.001 19.780 19.796 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.779 19.795 qs_rho_update_rho_low 107 7.7 0.001 0.001 18.176 18.182 calculate_rho_elec 107 8.7 0.853 0.857 18.175 18.181 ot_scf_mini 96 9.5 0.003 0.003 17.940 17.945 fft_wrap_pw1pw2 1081 11.6 0.024 0.024 15.694 15.702 sum_up_and_integrate 107 10.3 0.005 0.005 13.723 13.753 integrate_v_rspace 107 11.3 0.337 0.337 13.621 13.651 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.443 13.447 multiply_cannon 1966 13.4 0.340 0.343 12.447 12.470 init_scf_loop 11 6.9 0.000 0.000 11.509 11.509 multiply_cannon_loop 1966 14.4 0.257 0.258 11.405 11.417 make_m2s 3932 13.4 0.046 0.047 10.664 10.668 ot_mini 96 10.5 0.001 0.001 10.536 10.537 make_images 3932 14.4 1.110 1.129 10.487 10.493 density_rs2pw 107 9.7 0.008 0.009 10.306 10.410 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 9.483 9.483 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.694 8.811 pw_gpu_r3dc1d_3d_ps 546 13.1 2.225 2.234 8.086 8.096 prepare_preconditioner 11 7.9 0.000 0.000 8.046 8.052 make_preconditioner 11 8.9 0.000 0.000 8.046 8.052 pw_gpu_c1dr3d_3d_ps 535 14.2 2.081 2.090 7.578 7.596 grid_integrate_task_list 107 12.3 7.214 7.244 7.214 7.244 init_scf_run 11 5.9 0.000 0.000 7.115 7.116 scf_env_initial_rho_setup 11 6.9 0.001 0.001 7.115 7.115 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.851 7.111 grid_collocate_task_list 107 9.7 6.994 7.090 6.994 7.090 qs_ot_get_derivative 96 11.5 0.002 0.002 6.554 6.555 multiply_cannon_multrec 3932 15.4 1.840 1.850 6.403 6.416 hybrid_alltoall_any 4079 16.3 4.660 4.668 6.344 6.378 make_images_data 3932 15.4 0.056 0.056 6.214 6.231 potential_pw2rs 107 12.3 0.035 0.036 6.070 6.070 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.719 4.888 build_core_ppl_forces 11 5.9 4.460 4.571 4.460 4.571 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.284 4.335 dbcsr_mm_accdrv_process 8450 16.1 0.642 0.973 4.196 4.200 mp_alltoall_z22v 1081 15.6 4.027 4.034 4.027 4.034 wfi_extrapolate 11 7.9 0.002 0.002 3.966 3.966 ot_diis_step 96 11.5 0.006 0.006 3.960 3.960 qs_create_task_list 11 7.9 0.000 0.000 3.811 3.933 generate_qs_task_list 11 8.9 1.587 1.601 3.811 3.932 dbcsr_complete_redistribute 317 12.2 1.308 1.328 3.644 3.905 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.491 3.493 apply_single 107 13.6 0.001 0.001 3.491 3.493 mp_waitall_1 55487 16.8 3.486 3.492 3.486 3.492 calculate_dm_sparse 107 9.5 0.001 0.001 3.406 3.426 jit_kernel_multiply 13 15.8 2.965 3.297 2.965 3.297 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.218 3.218 qs_ot_get_p 107 10.4 0.001 0.001 3.144 3.144 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.961 2.962 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.869 2.885 transfer_rs2pw 439 10.6 0.009 0.009 2.584 2.738 multiply_cannon_sync_h2d 3932 15.4 2.689 2.702 2.689 2.702 calculate_first_density_matrix 1 7.0 0.000 0.000 2.680 2.680 cp_fm_cholesky_invert 11 10.9 2.577 2.577 2.577 2.577 pw_poisson_solve 107 10.3 0.003 0.003 2.522 2.522 yz_to_x 546 14.1 0.436 0.438 2.484 2.492 x_to_yz 535 15.2 0.453 0.458 2.432 2.439 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.403 2.405 transfer_rs2pw_140 118 11.5 1.533 1.541 2.168 2.329 build_core_ppl 11 7.9 2.214 2.270 2.214 2.270 transfer_dbcsr_to_fm 11 10.9 0.002 0.002 2.241 2.258 qs_ot_get_derivative_taylor 53 13.0 0.003 0.003 2.228 2.228 build_kinetic_matrix_low 22 6.9 1.968 1.981 2.076 2.089 pw_gpu_fg 546 14.1 2.047 2.069 2.047 2.069 qs_ot_p2m_diag 44 11.0 0.082 0.084 2.060 2.061 build_overlap_matrix_low 22 6.9 1.950 1.951 2.055 2.057 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.788 2.049 dbcsr_special_finalize 5898 15.4 0.040 0.040 2.010 2.018 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=98.124, yerr=0.0 Plot: name="H2O-64_nonortho_timings_6cpu_1gpu", title="Timings of H2O-64_nonortho with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="rest", label="rest", y=70.76899999999999, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.214, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.994, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.66, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.46, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.027, 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 0.044 0.045 251.636 251.636 qs_mol_dyn_low 1 2.0 0.005 0.005 250.833 250.836 qs_forces 11 3.9 0.002 0.002 250.777 250.777 qs_energies 11 4.9 0.001 0.001 216.887 216.888 velocity_verlet 10 3.0 0.002 0.002 197.819 197.839 scf_env_do_scf 11 5.9 0.001 0.002 194.547 194.547 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 169.341 169.341 rebuild_ks_matrix 117 8.5 0.001 0.001 128.444 128.447 qs_ks_build_kohn_sham_matrix 117 9.5 0.023 0.023 128.443 128.446 qs_ks_update_qs_env 120 7.8 0.001 0.001 114.216 114.218 fft_wrap_pw1pw2 2000 12.9 0.055 0.055 71.440 71.474 qs_vxc_create 117 10.5 0.003 0.003 68.743 68.748 xc_vxc_pw_create 117 11.5 1.574 1.583 68.740 68.745 fft_wrap_pw1pw2_200 1298 14.3 0.009 0.009 67.649 67.692 qs_rho_update_rho_low 117 7.9 0.001 0.001 62.384 62.393 calculate_rho_elec 117 8.9 1.341 1.342 62.384 62.392 sum_up_and_integrate 117 10.5 0.006 0.006 44.985 45.018 integrate_v_rspace 117 11.5 0.227 0.227 44.778 44.811 grid_collocate_task_list 117 9.9 41.862 41.967 41.862 41.967 xc_rho_set_and_dset_create 117 12.5 0.957 0.965 40.385 40.417 xc_pw_derive 702 13.5 0.012 0.012 39.576 39.601 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.922 10.979 38.153 38.178 grid_integrate_task_list 117 12.5 33.235 33.263 33.235 33.263 pw_gpu_r3dc1d_3d_ps 947 14.5 9.884 9.910 33.220 33.228 xc_pw_divergence 117 12.5 0.007 0.007 26.360 26.385 init_scf_loop 14 6.8 0.001 0.001 25.137 25.138 mp_alltoall_z22v 2000 16.9 19.290 19.360 19.290 19.360 dbcsr_multiply_generic 2035 12.5 0.160 0.160 19.240 19.280 density_rs2pw 117 9.9 0.011 0.011 19.152 19.271 xc_functional_eval 117 13.5 0.002 0.002 18.888 18.916 pbe_lda_eval 117 14.5 18.886 18.914 18.886 18.914 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 18.559 18.834 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 15.049 15.051 qs_scf_new_mos 106 7.8 0.001 0.001 14.238 14.242 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.237 14.242 ot_scf_mini 106 9.8 0.003 0.003 12.762 12.766 x_to_yz 1053 16.2 2.531 2.535 12.635 12.673 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 12.483 12.484 potential_pw2rs 117 12.5 0.060 0.060 11.316 11.320 yz_to_x 947 15.5 1.833 1.834 11.019 11.056 build_core_ppl_forces 11 5.9 9.477 9.704 9.477 9.704 multiply_cannon 2035 13.5 0.356 0.357 9.546 9.569 init_scf_run 11 5.9 0.000 0.000 9.334 9.334 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.333 9.333 prepare_preconditioner 14 7.8 0.000 0.000 9.118 9.121 make_preconditioner 14 8.8 0.000 0.000 9.118 9.121 pw_gpu_sf 1053 16.2 8.585 8.606 8.585 8.606 multiply_cannon_loop 2035 14.5 0.260 0.262 8.425 8.434 make_m2s 4070 13.5 0.049 0.049 8.119 8.125 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 7.966 8.047 make_images 4070 14.5 1.065 1.078 7.922 7.929 ot_mini 106 10.8 0.001 0.001 7.787 7.791 pw_gpu_fg 947 15.5 7.591 7.597 7.591 7.597 wfi_extrapolate 11 7.9 0.002 0.002 7.202 7.202 pw_gpu_ffc 1053 16.2 5.991 6.013 5.991 6.013 build_kinetic_matrix_low 22 6.9 5.740 5.780 5.836 5.877 build_overlap_matrix_low 22 6.9 5.675 5.685 5.769 5.780 transfer_rs2pw 479 10.8 0.011 0.011 4.688 4.886 qs_ot_get_derivative 106 11.8 0.002 0.002 4.835 4.837 pw_poisson_solve 117 10.5 0.004 0.004 4.811 4.817 pw_gpu_cff 947 15.5 4.660 4.670 4.660 4.670 make_full_single_inverse 14 9.8 0.002 0.002 4.591 4.591 multiply_cannon_multrec 4070 15.5 1.766 1.781 4.473 4.487 make_images_data 4070 15.5 0.058 0.059 4.252 4.262 hybrid_alltoall_any 4213 16.4 2.985 2.999 4.237 4.245 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.083 4.149 transfer_rs2pw_200 128 11.7 2.816 2.820 3.916 4.113 pw_derive 1053 13.8 4.047 4.049 4.047 4.049 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.739 3.896 build_core_ppl 11 7.9 3.646 3.708 3.646 3.708 mp_waitall_1 57459 16.9 3.596 3.604 3.596 3.604 transfer_pw2rs 479 13.4 0.008 0.008 3.225 3.231 ot_diis_step 106 11.8 0.006 0.006 2.931 2.931 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.901 2.903 dbcsr_sym_matrix_vector_mult 1269 12.5 0.040 0.041 2.856 2.856 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.757 2.767 pw_copy 1755 13.0 2.711 2.719 2.711 2.719 gev_build_subspace 23 11.5 0.012 0.012 2.677 2.677 qs_create_task_list 11 7.9 0.000 0.000 2.662 2.675 generate_qs_task_list 11 8.9 1.479 1.487 2.662 2.674 transfer_pw2rs_200 128 14.1 1.649 1.666 2.582 2.588 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.508 2.513 apply_single 120 13.8 0.001 0.001 2.507 2.513 dbcsr_complete_redistribute 323 11.8 0.972 0.986 2.325 2.510 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.474 2.486 2.481 2.493 dbcsr_mm_accdrv_process 9388 16.2 0.720 1.106 2.429 2.433 calculate_dm_sparse 117 9.7 0.001 0.001 2.244 2.245 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.131 2.134 pw_poisson_set 118 11.5 0.006 0.006 2.127 2.132 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 2.073 2.077 pw_integral_ab_c1d_c1d_gs 117 11.5 1.910 1.912 1.931 1.935 multiply_cannon_sync_h2d 4070 15.5 1.753 1.824 1.753 1.824 qs_ot_get_p 120 10.5 0.001 0.001 1.764 1.765 dbcsr_special_finalize 6105 15.5 0.037 0.037 1.637 1.640 pw_axpy 1170 12.0 1.607 1.610 1.607 1.610 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.569 1.608 jit_kernel_multiply 13 15.1 1.161 1.556 1.161 1.556 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.550 1.553 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.394 1.552 mp_sendrecv_dv 479 12.8 1.341 1.536 1.341 1.536 dbcsr_merge_single_wm 4070 16.5 0.148 0.150 1.513 1.518 cp_fm_cholesky_invert 14 10.8 1.474 1.474 1.474 1.474 calculate_rho_core 11 7.9 0.179 0.181 1.365 1.448 multiply_cannon_metrocomm1 4070 15.5 0.013 0.013 1.322 1.362 dbcsr_dot 1125 12.2 1.240 1.245 1.311 1.319 calculate_first_density_matrix 1 7.0 0.000 0.000 1.287 1.287 dbcsr_sort_data 4070 17.5 1.072 1.075 1.072 1.075 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 1.038 1.073 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 1.017 1.017 dbcsr_finalize 4628 13.9 0.065 0.065 0.979 1.007 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.788 0.942 dbcsr_merge_all 4098 15.1 0.184 0.186 0.861 0.889 build_core_ppnl_forces 11 5.9 0.853 0.866 0.853 0.866 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.865 0.865 dbcsr_copy 7812 13.3 0.210 0.211 0.851 0.853 mp_sum_d 3821 11.6 0.543 0.850 0.543 0.850 mp_alltoall_d11v 1899 13.8 0.815 0.834 0.815 0.834 qs_ot_p2m_diag 19 11.0 0.039 0.039 0.825 0.826 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.820 0.822 calculate_ptrace_kp 234 9.5 0.001 0.001 0.819 0.821 grid_create_task_list 11 9.9 0.809 0.814 0.809 0.814 cp_fm_cholesky_decompose 28 10.5 0.749 0.784 0.749 0.784 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.712 0.717 qs_init_subsys 1 2.0 0.001 0.001 0.710 0.710 qs_env_setup 1 3.0 0.000 0.000 0.702 0.703 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.701 0.702 pw_env_rebuild 1 5.0 0.000 0.000 0.701 0.702 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.695 0.696 make_images_pack 4070 15.5 0.673 0.677 0.687 0.691 cp_fm_uplo_to_full 47 13.4 0.512 0.674 0.512 0.674 pw_grid_setup 4 6.0 0.000 0.000 0.672 0.673 pw_grid_setup_internal 4 7.0 0.008 0.008 0.660 0.661 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.657 0.657 cp_fm_diag_elpa_base 19 14.0 0.645 0.648 0.656 0.656 calculate_ecore_overlap 22 5.9 0.001 0.002 0.327 0.619 transfer_rs2pw_70 117 11.9 0.412 0.412 0.600 0.601 make_basis_sm 14 9.3 0.001 0.001 0.590 0.590 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.583 0.584 dbcsr_copy_into_existing 22 7.9 0.579 0.583 0.579 0.583 acc_transpose_blocks 4070 15.5 0.026 0.027 0.560 0.566 dbcsr_mm_accdrv_process_sort 9388 17.2 0.548 0.552 0.548 0.552 pw_zero 585 13.0 0.532 0.532 0.532 0.532 pw_grid_sort 4 8.0 0.386 0.386 0.527 0.528 transfer_pw2rs_70 117 14.5 0.320 0.321 0.497 0.497 dbcsr_sort_indices 10929 16.5 0.463 0.464 0.463 0.464 parallel_gemm_fm_cosma 96 8.9 0.440 0.442 0.440 0.442 compute_matrix_w 11 5.9 0.000 0.000 0.434 0.434 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.434 0.434 dbcsr_data_copy_aa2 2343 15.5 0.411 0.425 0.411 0.425 ot_scf_init 14 7.8 0.002 0.002 0.417 0.420 reorthogonalize_vectors 10 9.0 0.000 0.000 0.417 0.418 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.383 0.385 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.249 0.250 0.374 0.375 mp_alltoall_i22 633 13.6 0.213 0.367 0.213 0.367 distribute_tasks 11 9.9 0.357 0.360 0.357 0.360 dbcsr_desymmetrize_deep 143 11.8 0.095 0.097 0.354 0.357 mp_sum_l 6134 13.5 0.327 0.347 0.327 0.347 dbcsr_add_d 1795 13.1 0.003 0.003 0.344 0.345 dbcsr_add_anytype 1795 14.1 0.182 0.184 0.341 0.341 integrate_v_core_rspace 11 7.9 0.073 0.073 0.332 0.340 setup_rec_index_2d 4070 14.5 0.319 0.322 0.319 0.322 pw_scale 468 12.0 0.302 0.302 0.302 0.302 multiply_cannon_multrec_finali 2035 16.5 0.006 0.006 0.278 0.283 dbcsr_mm_multrec_finalize 2035 17.5 0.025 0.025 0.273 0.277 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.268 0.273 acc_transpose_blocks_kernels 4070 16.5 0.056 0.056 0.262 0.267 dbcsr_make_untransposed_blocks 2481 13.4 0.251 0.252 0.264 0.264 build_core_ppnl 11 7.9 0.250 0.256 0.250 0.256 pw_multiply_with 117 11.5 0.253 0.253 0.253 0.253 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=251.636, 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=127.441, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=41.862, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.235, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.29, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=18.886, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.922, 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 0.220 0.222 1090.032 1090.032 qs_mol_dyn_low 1 2.0 0.004 0.005 1087.557 1087.560 qs_forces 11 3.9 0.002 0.002 1087.504 1087.504 qs_energies 11 4.9 0.001 0.001 978.137 978.138 scf_env_do_scf 11 5.9 0.001 0.002 937.458 937.459 velocity_verlet 10 3.0 0.002 0.002 867.685 867.704 scf_env_do_scf_inner_loop 106 6.8 0.007 0.010 840.802 840.802 rebuild_ks_matrix 117 8.5 0.001 0.001 794.394 794.399 qs_ks_build_kohn_sham_matrix 117 9.5 0.026 0.026 794.393 794.398 qs_ks_update_qs_env 119 7.8 0.001 0.001 700.975 700.982 qs_vxc_create 117 10.5 0.003 0.003 546.019 546.034 xc_vxc_pw_create 117 11.5 5.008 5.010 546.017 546.032 fft_wrap_pw1pw2 3053 12.6 0.084 0.085 454.092 454.180 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.012 435.842 435.955 xc_rho_set_and_dset_create 117 12.5 6.365 6.366 411.266 411.332 xc_functional_eval 234 13.5 0.004 0.004 303.864 303.906 libxc_spin_unpolarized_eval 234 14.5 303.854 303.895 303.861 303.902 qs_rho_update_rho_low 117 7.9 0.002 0.002 235.068 235.073 calculate_rho_elec 234 8.9 7.428 7.433 235.067 235.071 pw_gpu_c1dr3d_3d_ps 1521 15.1 129.245 129.390 227.230 227.233 pw_gpu_r3dc1d_3d_ps 1532 14.1 131.130 131.195 226.757 226.844 xc_pw_derive 702 13.5 0.014 0.014 194.776 194.820 sum_up_and_integrate 117 10.5 0.008 0.008 192.566 192.696 integrate_v_rspace 234 11.5 0.452 0.453 191.690 191.816 density_rs2pw 234 9.9 0.024 0.025 173.008 173.316 xc_pw_divergence 117 12.5 0.008 0.008 128.403 128.456 potential_pw2rs 234 12.5 0.295 0.298 102.277 102.394 init_scf_loop 13 6.8 0.001 0.001 96.587 96.587 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 94.233 94.233 grid_integrate_task_list 234 12.5 88.960 88.968 88.960 88.968 mp_alltoall_z22v 3053 16.6 75.543 75.704 75.543 75.704 grid_collocate_task_list 234 9.9 54.474 54.786 54.474 54.786 yz_to_x 1532 15.1 7.753 7.770 46.766 46.911 x_to_yz 1521 16.1 9.238 9.256 45.769 45.788 transfer_rs2pw 947 10.9 0.023 0.024 37.833 38.182 transfer_rs2pw_400 245 11.8 27.310 27.326 33.056 33.402 pw_gpu_sf 1521 16.1 31.734 31.885 31.734 31.885 pw_gpu_fg 1532 15.1 31.222 31.224 31.222 31.224 transfer_pw2rs 947 13.5 0.019 0.020 30.991 30.994 transfer_pw2rs_400 245 14.3 22.257 22.262 27.569 27.570 init_scf_run 11 5.9 0.000 0.000 25.675 25.675 scf_env_initial_rho_setup 11 6.9 0.000 0.001 25.674 25.674 wfi_extrapolate 11 7.9 0.002 0.002 21.906 21.906 pw_gpu_ffc 1521 16.1 20.453 20.469 20.453 20.469 dbcsr_multiply_generic 2100 12.6 0.159 0.160 19.582 19.703 pw_poisson_solve 117 10.5 0.004 0.004 18.062 18.068 pw_gpu_cff 1532 15.1 17.476 17.487 17.476 17.487 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.002 14.953 15.111 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 14.475 14.475 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.284 14.365 qs_scf_new_mos 106 7.8 0.001 0.001 14.334 14.339 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.333 14.338 ot_scf_mini 106 9.8 0.003 0.003 12.870 12.876 pw_derive 1053 13.8 12.210 12.223 12.210 12.223 multiply_cannon 2100 13.6 0.350 0.356 9.580 9.580 pw_copy 2223 13.1 9.213 9.216 9.213 9.216 mp_waitall_1 59747 17.0 8.957 8.965 8.957 8.965 prepare_preconditioner 13 7.8 0.000 0.000 8.923 8.928 make_preconditioner 13 8.8 0.000 0.000 8.923 8.928 pw_integral_ab_c1d_c1d_gs 117 11.5 8.672 8.697 8.883 8.892 multiply_cannon_loop 2100 14.6 0.270 0.270 8.451 8.465 make_m2s 4200 13.6 0.048 0.048 8.066 8.075 make_images 4200 14.6 1.065 1.070 7.869 7.878 ot_mini 106 10.8 0.001 0.001 7.851 7.856 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.457 7.514 mp_sendrecv_dv 947 12.9 7.018 7.339 7.018 7.339 build_core_ppl_forces 11 5.9 7.041 7.216 7.041 7.216 pw_poisson_set 118 11.5 0.007 0.007 6.822 6.828 build_core_hamiltonian_matrix 11 6.9 0.001 0.002 6.614 6.648 pw_axpy 1638 11.7 5.972 5.974 5.972 5.974 calculate_rho_core 11 7.9 0.478 0.478 5.266 5.298 build_kinetic_matrix_low 22 6.9 4.968 4.986 5.056 5.075 build_overlap_matrix_low 22 6.9 4.936 4.955 5.022 5.041 qs_ot_get_derivative 106 11.8 0.002 0.002 4.916 4.922 multiply_cannon_multrec 4200 15.6 1.792 1.807 4.497 4.503 make_full_single_inverse 13 9.8 0.002 0.002 4.300 4.300 hybrid_alltoall_any 4338 16.5 2.967 2.968 4.231 4.235 make_images_data 4200 15.6 0.059 0.059 4.218 4.219 transfer_rs2pw_140 234 11.9 3.019 3.030 4.041 4.058 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.832 3.974 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.953 3.019 ot_diis_step 106 11.8 0.006 0.006 2.915 2.915 build_core_ppl 11 7.9 2.831 2.879 2.831 2.879 transfer_pw2rs_140 234 14.5 1.753 1.756 2.759 2.760 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.722 2.722 dbcsr_sym_matrix_vector_mult 1206 12.5 0.039 0.039 2.683 2.683 dbcsr_complete_redistribute 312 11.8 1.052 1.070 2.396 2.553 gev_build_subspace 22 11.5 0.011 0.012 2.510 2.510 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.476 2.481 apply_single 119 13.8 0.001 0.001 2.476 2.481 dbcsr_mm_accdrv_process 9484 16.3 0.336 0.341 2.430 2.438 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.338 2.342 2.345 2.348 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.269 2.274 calculate_dm_sparse 117 9.7 0.001 0.001 2.220 2.222 qs_init_subsys 1 2.0 0.001 0.001 2.166 2.166 qs_env_setup 1 3.0 0.000 0.000 2.158 2.159 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.157 2.158 pw_env_rebuild 1 5.0 0.000 0.000 2.157 2.158 pw_zero 702 12.6 2.136 2.139 2.136 2.139 pw_grid_setup 4 6.0 0.000 0.000 2.087 2.088 pw_grid_setup_internal 4 7.0 0.021 0.021 2.052 2.053 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 2.045 2.048 qs_create_task_list 11 7.9 0.000 0.000 1.935 2.032 generate_qs_task_list 11 8.9 0.987 0.998 1.934 2.031 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.795 1.816 qs_ot_get_p 119 10.6 0.001 0.001 1.803 1.808 multiply_cannon_sync_h2d 4200 15.6 1.739 1.742 1.739 1.742 pw_grid_sort 4 8.0 1.249 1.250 1.699 1.700 dbcsr_special_finalize 6300 15.6 0.038 0.039 1.618 1.621 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.537 1.537 jit_kernel_multiply 13 15.2 1.536 1.537 1.536 1.537 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.374 1.517 dbcsr_merge_single_wm 4200 16.6 0.146 0.148 1.493 1.497 integrate_v_core_rspace 11 7.9 0.165 0.166 1.434 1.435 cp_fm_cholesky_invert 13 10.8 1.402 1.402 1.402 1.402 multiply_cannon_metrocomm1 4200 15.6 0.013 0.013 1.316 1.330 dbcsr_dot 1134 12.2 1.229 1.230 1.296 1.297 mp_sum_d 3885 11.5 1.079 1.296 1.079 1.296 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.276 1.291 calculate_first_density_matrix 1 7.0 0.000 0.000 1.256 1.256 pw_scale 585 11.9 1.107 1.110 1.107 1.110 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1090.032, 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=361.29999999999995, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=303.854, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=131.13, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=129.245, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.96, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=75.543, yerr=0.0 Running GW_PBE_4benzene.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/GW_PBE_4benzene_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.021 109.724 109.724 qs_energies 1 2.0 0.000 0.000 109.361 109.363 mp2_main 1 3.0 0.000 0.000 102.222 102.224 mp2_gpw_main 1 4.0 0.000 0.000 100.390 100.392 rpa_ri_compute_en 1 5.0 0.000 0.000 91.614 91.616 rpa_num_int 1 6.0 0.001 0.001 91.605 91.607 dbt_total 2336 9.6 0.022 0.022 72.654 72.656 compute_mat_P_omega 1 7.0 0.002 0.002 71.804 71.806 compute_mat_P_omega_contract 10 8.0 5.685 5.721 71.461 71.482 dbt_contract 787 11.0 0.051 0.052 47.694 47.696 dbt_tas_total 1149 12.2 0.151 0.153 37.001 37.001 dbt_tas_multiply 807 12.1 0.003 0.003 36.247 36.247 dbt_tas_dbm 807 14.1 0.006 0.006 27.762 27.763 dbm_multiply 807 16.1 25.476 27.083 25.476 27.083 dbt_copy 1107 10.7 0.072 0.072 25.345 25.506 compute_mat_P_omega_calc_M_occ 250 9.0 5.671 5.696 24.945 24.945 dbt_tas_mm_1N 524 15.1 0.003 0.003 16.926 18.625 dbt_reshape 594 11.8 6.989 7.174 16.865 16.926 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.470 15.470 compute_QP_energies 1 7.0 0.000 0.000 13.402 13.402 compute_self_energy_cubic_gw 1 8.0 0.131 0.134 13.401 13.402 dbt_tas_reserve_blocks_index 3266 14.3 0.712 0.716 10.864 11.049 dbm_reserve_blocks 3634 15.3 10.454 10.637 10.454 10.637 dbt_crop 1042 12.0 7.044 7.153 9.390 9.516 dbt_reserve_blocks_index 2347 13.0 0.332 0.332 8.947 9.109 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 9.043 9.043 dbt_reserve_blocks_index_array 2289 12.1 0.012 0.012 8.735 8.914 mp2_ri_gpw_compute_in 1 5.0 0.001 0.002 8.765 8.765 mp_waitall_2 2656 15.9 8.190 8.230 8.190 8.230 dbt_tas_mm_2 251 15.0 0.003 0.003 7.685 7.685 dbt_communicate_buffer 594 12.8 0.013 0.013 7.216 7.235 contract_cubic_gw 21 9.0 0.000 0.000 6.697 6.697 scf_env_do_scf 1 3.0 0.000 0.000 6.549 6.549 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.549 6.549 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.774 5.790 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.624 5.640 mp_sync 8688 11.6 3.664 5.604 3.664 5.604 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.887 4.931 dbt_tas_copy 511 11.5 2.663 2.693 4.731 4.781 multiply_cannon 30 9.1 0.012 0.014 4.679 4.718 multiply_cannon_loop 30 10.1 0.004 0.005 4.622 4.661 multiply_cannon_multrec 60 11.1 0.260 0.261 4.019 4.026 get_2c_integrals 1 6.0 0.000 0.000 3.999 3.999 dbcsr_mm_accdrv_process 328 12.3 0.417 0.812 3.464 3.465 jit_kernel_multiply 17 11.4 3.040 3.432 3.040 3.432 qs_scf_new_mos 17 5.0 0.000 0.000 3.354 3.380 compute_2c_integrals 1 7.0 0.000 0.000 3.164 3.164 trace_sigma_gw 21 9.0 0.389 0.390 2.840 2.840 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.648 2.650 fft_wrap_pw1pw2 301 10.2 0.006 0.006 2.634 2.640 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.237 0.237 2.472 2.629 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.616 2.618 rebuild_ks_matrix 17 6.0 0.000 0.000 2.608 2.611 fill_fm_L_from_L_loc_non_block 1 8.0 0.000 0.000 2.528 2.536 convert_to_new_pgrid 2421 14.1 0.038 0.039 2.479 2.494 dbm_copy 1614 15.1 2.441 2.455 2.441 2.455 build_3c_integrals 5 6.0 1.602 1.639 2.285 2.442 fill_fm_L_from_L_loc_non_block 1 9.0 2.421 2.429 2.421 2.429 dbt_split_copyback 70 10.6 0.955 0.980 2.342 2.391 rpa_num_int_RPA_matrix_operati 10 7.0 0.000 0.000 2.207 2.207 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=109.724, 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=51.571000000000005, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=25.476, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.454, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=8.19, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=7.044, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=6.989, 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 0.023 210.554 210.554 qs_forces 1 2.0 0.000 0.000 210.076 210.076 rebuild_ks_matrix 7 6.6 0.000 0.000 205.705 205.705 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 205.705 205.705 hfx_ks_matrix 7 8.6 0.000 0.000 201.580 201.580 dbt_total 849 11.0 0.010 0.010 148.869 148.869 hfx_ri_update_ks 7 9.6 0.000 0.000 113.881 113.881 hfx_ri_update_ks_Pmat 7 10.6 24.378 24.951 113.875 113.875 qs_energies 1 3.0 0.000 0.000 108.589 108.589 scf_env_do_scf 1 4.0 0.000 0.000 106.468 106.468 qs_ks_update_qs_env 8 6.0 0.000 0.000 104.268 104.268 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 101.446 101.446 hfx_ri_update_forces 1 7.0 1.201 1.240 87.697 87.697 dbt_contract 207 12.4 0.053 0.053 84.188 84.188 dbt_tas_total 369 13.4 0.084 0.086 69.293 69.293 dbt_tas_multiply 216 13.5 0.001 0.001 66.263 66.263 dbt_copy 423 11.8 0.047 0.047 59.731 60.011 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 57.224 57.224 dbt_tas_dbm 216 15.5 0.002 0.002 51.714 51.715 hfx_ri_forces_Pmat_3c 1 8.0 3.587 3.702 50.027 50.124 init_scf_loop 2 5.0 0.000 0.000 49.242 49.243 dbm_multiply 216 17.5 48.715 48.921 48.715 48.921 dbt_reshape 175 13.2 20.068 20.087 45.619 45.935 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 31.357 31.357 precalc_derivatives 1 8.0 2.086 2.092 31.220 31.220 mp_waitall_2 1022 16.5 23.487 23.551 23.487 23.551 dbt_tas_mm_2 91 16.5 0.001 0.001 21.427 21.427 dbt_communicate_buffer 175 14.2 0.005 0.005 19.361 19.394 dbt_tas_reserve_blocks_index 1323 15.4 1.813 1.814 18.994 19.007 dbt_crop 372 13.7 13.787 13.927 17.690 17.989 dbm_reserve_blocks 1491 16.3 17.842 17.855 17.842 17.855 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 17.805 17.805 build_3c_derivatives 3 9.0 2.562 2.580 17.077 17.080 dbt_tas_mm_3T 77 17.1 0.001 0.001 16.475 16.569 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 16.031 16.031 dbt_reserve_blocks_index 889 14.5 0.638 0.639 15.363 15.383 dbt_reserve_blocks_index_array 859 13.5 0.008 0.008 15.051 15.063 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 15.015 15.015 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.418 11.815 dbt_tas_copy 248 12.5 4.452 4.456 8.471 8.496 mp_sync 2901 12.8 6.886 7.699 6.886 7.699 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.847 5.847 dbt_tas_replicate 168 15.1 2.423 2.432 5.338 5.374 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 5.022 5.028 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.862 1.869 4.865 4.872 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=210.554, 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=76.064, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=48.715, 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=24.378, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=23.487, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=20.068, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=17.842, yerr=0.0 Running RI-MP2_ammonia.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-MP2_ammonia_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.011 110.895 110.895 qs_energies 1 2.0 0.000 0.000 110.684 110.684 mp2_main 1 3.0 0.000 0.000 103.202 103.202 mp2_gpw_main 1 4.0 0.001 0.001 102.766 102.766 mp2_ri_gpw_compute_in 1 5.0 0.602 0.603 55.310 55.337 mp2_ri_gpw_compute_en 1 5.0 0.103 0.104 47.388 47.413 mp2_ri_gpw_compute_in_loop 1 6.0 0.017 0.017 46.457 46.482 mp2_ri_gpw_compute_en_RI_loop 1 6.0 13.355 13.387 44.499 44.501 dbcsr_multiply_generic 2666 8.0 0.183 0.184 25.211 25.305 ao_to_mo_and_store_B_mult_1 1328 7.0 0.018 0.018 24.214 24.309 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.896 0.898 17.575 17.653 local_gemm 1040 8.0 16.679 16.758 16.679 16.758 mp2_eri_3c_integrate_gpw 1328 7.0 0.022 0.022 16.420 16.544 make_m2s 5332 9.0 0.065 0.066 14.823 14.906 make_images 5332 10.0 2.405 2.426 14.617 14.701 hybrid_alltoall_any 6683 11.6 10.162 10.212 10.457 10.507 make_images_data 5332 11.0 0.081 0.081 10.376 10.426 multiply_cannon 2666 9.0 0.454 0.455 9.638 9.656 multiply_cannon_loop 2666 10.0 0.221 0.227 8.284 8.333 get_2c_integrals 1 6.0 0.005 0.006 8.247 8.249 integrate_v_rspace 1338 8.0 1.121 1.139 7.952 8.008 compute_2c_integrals 1 7.0 0.007 0.008 7.628 7.630 fft_wrap_pw1pw2 26668 10.4 0.156 0.157 7.535 7.551 collocate_function 1328 8.0 5.586 5.765 7.366 7.537 compute_2c_integrals_loop_lm 1 8.0 0.014 0.024 7.348 7.440 mp2_eri_2c_integrate_gpw 1 9.0 2.345 2.384 7.334 7.417 mp2_ri_gpw_compute_en_comm 221 7.0 1.205 1.214 6.430 6.651 scf_env_do_scf 1 3.0 0.000 0.000 6.538 6.540 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.538 6.540 mp2_ri_gpw_compute_en_ener 1040 7.0 5.950 6.042 5.950 6.042 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.646 3.656 5.565 5.573 grid_integrate_task_list 1338 9.0 5.422 5.452 5.422 5.452 qs_scf_new_mos 10 5.0 0.000 0.000 4.794 4.799 multiply_cannon_multrec 2676 11.0 2.016 2.065 4.328 4.390 mp_sendrecv_dm3 442 8.0 4.084 4.313 4.084 4.313 fft_wrap_pw1pw2_20 10647 11.4 0.025 0.026 4.248 4.297 pw_gpu_r3dc1d_3d 13282 12.2 3.506 3.538 3.506 3.538 eigensolver 11 5.8 0.002 0.002 3.352 3.355 potential_pw2rs 2666 10.0 0.113 0.114 2.783 2.809 pw_gpu_c1dr3d_3d 13280 12.7 2.690 2.704 2.690 2.704 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.629 2.629 cp_fm_diag_elpa_base 11 7.8 2.531 2.552 2.628 2.629 replicate_iaK_2intgroup 1 6.0 2.295 2.314 2.439 2.457 copy_dbcsr_to_fm 1351 8.0 0.038 0.038 2.397 2.406 fill_local_i_aL 884 7.5 2.329 2.366 2.329 2.366 collocate_single_gaussian 1328 10.0 0.110 0.111 2.344 2.349 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.005 0.005 2.285 2.335 fft_wrap_pw1pw2_10 15957 11.5 0.024 0.024 2.289 2.318 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=110.895, 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=59.163, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=16.679, 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=13.355, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=10.162, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="mp2_ri_gpw_compute_en_ener", label="mp2_ri_gpw_compute_en_ener", y=5.95, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="collocate_function", label="collocate_function", y=5.586, yerr=0.0 Running diag_cu144_broy.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/diag_cu144_broy_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.085 0.085 214.111 214.111 qs_energies 1 2.0 0.000 0.000 212.934 212.935 scf_env_do_scf 1 3.0 0.000 0.000 198.641 198.641 scf_env_do_scf_inner_loop 15 4.0 0.002 0.002 198.641 198.641 qs_ks_update_qs_env 15 5.0 0.000 0.000 107.776 107.781 rebuild_ks_matrix 15 6.0 0.000 0.000 107.558 107.562 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 107.558 107.562 qs_vxc_create 15 8.0 0.000 0.001 64.014 64.040 qs_scf_new_mos 15 5.0 0.001 0.001 58.180 58.219 fft_wrap_pw1pw2 1086 10.0 0.031 0.032 55.994 56.067 calculate_dispersion_nonloc 15 9.0 11.552 11.557 55.159 55.185 eigensolver 15 6.0 0.002 0.003 47.735 47.769 sum_up_and_integrate 15 8.0 0.001 0.001 41.973 42.004 integrate_v_rspace 15 9.0 0.050 0.050 41.948 41.979 grid_integrate_task_list 15 10.0 34.243 34.247 34.243 34.247 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.964 29.965 calculate_rho_elec 16 6.0 0.196 0.197 29.964 29.965 pw_gpu_c1dr3d_3d_ps 585 12.1 5.947 6.011 29.280 29.338 fft_wrap_pw1pw2_150 765 11.0 0.005 0.005 28.861 28.942 cp_fm_diag_elpa 15 7.0 0.000 0.000 28.927 28.933 cp_fm_diag_elpa_base 15 8.0 26.997 27.602 28.921 28.921 pw_gpu_r3dc1d_3d_ps 501 11.9 5.155 5.396 26.676 26.690 cp_fm_cholesky_restore 45 7.0 16.786 17.547 16.786 17.547 grid_collocate_task_list 16 7.0 17.417 17.442 17.417 17.442 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 13.665 13.713 density_rs2pw 16 7.0 0.002 0.002 12.323 12.326 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.716 10.716 vdW_energy 15 10.0 10.244 10.255 10.244 10.255 mp_alltoall_z22v 1086 14.0 9.800 9.818 9.800 9.818 pw_gpu_ffc 585 13.1 9.599 9.654 9.599 9.654 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 9.280 9.335 pw_gpu_cff 501 12.9 9.087 9.161 9.087 9.161 xc_vxc_pw_create 15 9.0 0.195 0.195 8.855 8.856 potential_pw2rs 15 10.0 0.007 0.007 7.656 7.683 pw_gpu_sf 585 13.1 7.311 7.361 7.311 7.361 copy_dbcsr_to_fm 16 5.9 0.001 0.001 7.144 7.204 pw_gpu_fg 501 12.9 6.957 7.043 6.957 7.043 x_to_yz 585 13.1 1.116 1.123 6.387 6.485 dbcsr_complete_redistribute 46 8.3 1.855 1.911 6.099 6.204 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 6.103 6.107 yz_to_x 501 12.9 0.889 0.894 5.417 5.485 cp_fm_uplo_to_full 30 8.0 3.943 5.270 3.943 5.270 build_core_ppnl 1 5.0 5.174 5.181 5.174 5.181 xc_pw_derive 90 11.0 0.001 0.001 5.157 5.167 xc_rho_set_and_dset_create 15 10.0 0.137 0.139 5.153 5.155 gspace_mixing 14 5.0 0.142 0.143 4.374 4.374 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=214.111, 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=107.11599999999999, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.243, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=26.997, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.417, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=16.786, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=11.552, 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 2.374 2.432 175.485 175.486 qs_energies 1 2.0 0.000 0.000 172.958 172.959 ls_scf 1 3.0 0.000 0.000 165.018 165.020 ls_scf_main 1 4.0 0.001 0.001 152.745 152.745 density_matrix_trs4 5 5.0 0.004 0.004 121.519 121.602 dbcsr_multiply_generic 95 6.2 0.181 0.182 104.958 105.008 multiply_cannon 95 7.2 2.208 2.835 74.210 74.334 multiply_cannon_loop 95 8.2 0.182 0.182 61.909 62.039 multiply_cannon_multrec 190 9.2 47.248 47.419 53.007 53.130 ls_scf_dm_to_ks 5 5.0 0.000 0.000 29.179 29.246 make_m2s 190 7.2 0.016 0.016 26.028 26.078 make_images 190 8.2 5.892 6.154 25.416 25.468 matrix_ls_to_qs 5 6.0 0.000 0.000 19.414 19.613 dbcsr_complete_redistribute 11 7.5 11.978 12.057 16.689 16.821 matrix_decluster 5 7.0 0.000 0.000 15.237 15.371 arnoldi_extremal 6 6.2 0.000 0.000 12.599 12.602 arnoldi_normal_ev 6 7.2 0.006 0.006 12.599 12.602 build_subspace 12 8.2 0.035 0.035 12.339 12.339 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.870 12.004 rebuild_ks_matrix 6 7.2 0.000 0.000 11.355 11.358 build_dftb_ks_matrix 6 8.2 0.001 0.001 11.355 11.358 dbcsr_matrix_vector_mult 310 9.0 0.086 0.086 11.117 11.280 build_dftb_coulomb 6 9.2 0.897 0.901 11.026 11.029 dbcsr_matrix_vector_mult_local 310 10.0 10.572 10.735 10.576 10.740 make_images_data 190 9.2 0.008 0.008 10.388 10.586 ls_scf_init_scf 1 4.0 0.000 0.000 10.424 10.427 hybrid_alltoall_any 201 10.0 6.917 7.071 9.973 10.163 tb_ewald_overlap 6 10.2 9.748 9.813 9.748 9.813 calculate_norms 380 9.2 8.304 8.315 8.304 8.315 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.279 8.281 dbcsr_finalize 277 7.6 0.098 0.098 8.057 8.140 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.871 7.873 matrix_sqrt_Newton_Schulz 1 6.0 0.001 0.001 7.495 7.498 dbcsr_merge_all 247 8.6 1.587 1.728 7.385 7.474 build_qs_neighbor_lists 1 4.0 0.000 0.000 7.221 7.250 build_neighbor_lists_sab_tbe 1 5.0 7.010 7.028 7.010 7.028 setup_rec_index_2d 190 8.2 5.566 5.573 5.566 5.573 dbcsr_copy 443 8.0 0.961 0.984 5.150 5.194 dbcsr_data_new 3509 9.3 4.545 5.179 4.545 5.179 dbcsr_special_finalize 285 9.2 0.006 0.006 5.129 5.142 dbcsr_sort_indices 643 10.1 4.949 4.966 4.949 4.966 dbcsr_add_d 130 6.0 0.001 0.001 4.633 4.755 dbcsr_add_anytype 130 7.0 1.941 1.948 4.632 4.755 dbcsr_mm_accdrv_process 8119 10.0 0.489 0.563 4.652 4.704 dbcsr_dot 66 6.3 4.141 4.192 4.601 4.677 dbcsr_copy_into_existing 5 8.0 4.176 4.242 4.176 4.242 dbcsr_mm_accdrv_process_sort 8119 11.0 4.103 4.141 4.103 4.141 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.473 4.074 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.473 4.074 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.441 4.041 dbcsr_mm_accdrv_init 95 11.2 0.209 0.266 3.440 4.040 tree_to_linear_d 11 10.5 3.739 3.778 3.739 3.778 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=175.485, 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=87.63500000000002, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=47.248, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=11.978, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=10.572, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.748, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=8.304, 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 52.871 52.871 lib_test 1 2.0 0.000 0.000 52.856 52.864 dbcsr_run_tests 3 3.0 0.000 0.001 52.855 52.864 test_multiplies_multiproc 3 4.0 0.001 0.001 40.708 40.805 dbcsr_multiply_generic 9 5.0 0.002 0.002 31.509 31.514 multiply_cannon 9 6.0 0.293 0.384 20.688 21.432 multiply_cannon_loop 9 7.0 0.003 0.003 19.131 19.730 multiply_cannon_multrec 18 8.0 10.182 10.758 17.939 18.533 dbcsr_make_random_matrix 9 4.0 8.340 8.398 11.993 12.093 dbcsr_finalize 27 5.7 0.001 0.001 8.054 8.201 dbcsr_merge_all 18 6.5 3.899 3.916 7.932 8.076 dbcsr_mm_accdrv_process 8199 9.0 1.287 1.416 7.529 7.543 dbcsr_redistribute 9 5.0 3.822 3.828 6.409 6.416 make_m2s 18 6.0 0.001 0.001 5.423 5.427 make_images 18 7.0 0.384 0.385 5.387 5.391 dbcsr_mm_accdrv_process_sort 8199 10.0 5.130 5.149 5.130 5.149 make_images_data 18 8.0 0.001 0.001 3.182 3.189 hybrid_alltoall_any 18 9.0 2.628 2.637 3.134 3.140 mp_alltoall_d11v 27 6.0 2.289 2.299 2.289 2.299 dbcsr_data_copy_aa2 18 7.5 1.895 2.055 1.895 2.055 tree_to_linear_d 9 7.0 1.990 1.990 1.990 1.990 dbcsr_data_release 507 7.7 1.530 1.542 1.530 1.542 mp_sum_l 61 4.9 0.739 1.472 0.739 1.472 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.738 1.471 jit_kernel_multiply 6 10.0 1.113 1.246 1.113 1.246 dbcsr_data_new 354 7.4 1.073 1.209 1.073 1.209 dbcsr_checksum 6 5.0 1.068 1.075 1.075 1.075 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=52.871, 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=21.498, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=10.182, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=8.34, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=5.13, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.899, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.822, 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 0.046 0.047 220.085 220.086 qs_mol_dyn_low 1 2.0 0.005 0.005 218.339 218.377 qs_forces 6 3.8 0.001 0.001 133.888 133.888 qs_energies 6 4.8 0.001 0.001 126.238 126.238 scf_env_do_scf 6 5.8 0.001 0.001 118.986 118.986 scf_env_do_scf_inner_loop 113 6.2 0.006 0.009 111.424 111.424 velocity_verlet 5 3.0 0.004 0.004 106.712 106.766 rebuild_ks_matrix 119 8.1 0.001 0.001 91.975 91.975 qs_ks_build_kohn_sham_matrix 119 9.1 0.024 0.024 91.974 91.974 qs_ks_update_qs_env 119 7.3 0.001 0.001 86.809 86.810 fft_wrap_pw1pw2 2059 12.4 0.050 0.050 72.073 72.094 fft_wrap_pw1pw2_150 1321 13.9 0.010 0.010 69.020 69.048 qs_vxc_create 119 10.1 0.002 0.002 58.164 58.166 xc_vxc_pw_create 119 11.1 1.655 1.663 58.162 58.164 qmmm_el_coupling 6 3.8 0.000 0.000 45.004 45.010 qmmm_elec_with_gaussian 6 4.8 0.024 0.024 44.998 45.004 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 42.918 42.942 xc_pw_derive 714 13.1 0.012 0.012 40.243 40.302 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.908 11.074 38.732 38.844 qmmm_elec_gaussian_low_G 6 6.8 37.687 37.773 37.687 37.773 qmmm_forces 6 3.8 0.002 0.002 36.616 36.616 qmmm_forces_with_gaussian 6 4.8 0.024 0.024 35.404 36.229 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 33.889 34.711 pw_gpu_r3dc1d_3d_ps 964 14.0 9.856 9.993 33.278 33.368 xc_rho_set_and_dset_create 119 12.1 2.628 2.631 29.177 29.212 qmmm_forces_gaussian_low_G 6 6.8 28.309 29.173 28.309 29.173 xc_pw_divergence 119 12.1 0.007 0.007 26.919 26.951 qs_rho_update_rho_low 119 7.3 0.001 0.001 24.341 24.586 calculate_rho_elec 119 8.3 1.213 1.215 24.340 24.585 mp_alltoall_z22v 2059 16.4 18.914 19.348 18.914 19.348 density_rs2pw 119 9.3 0.010 0.010 17.938 18.163 sum_up_and_integrate 119 10.1 0.005 0.005 16.721 16.721 integrate_v_rspace 119 11.1 0.022 0.023 16.515 16.516 x_to_yz 1095 15.8 2.344 2.349 12.597 12.840 dbcsr_multiply_generic 2598 12.3 0.113 0.115 11.782 11.973 potential_pw2rs 119 12.1 0.036 0.036 10.786 10.787 yz_to_x 964 15.0 1.773 1.782 10.435 10.621 multiply_cannon 2598 13.3 0.257 0.259 10.016 10.301 multiply_cannon_loop 2598 14.3 0.282 0.284 9.461 9.744 qs_ks_ddapc 119 10.1 0.003 0.003 9.707 9.725 pw_gpu_sf 1095 15.8 8.652 8.666 8.652 8.666 pw_gpu_fg 964 15.0 7.928 8.080 7.928 8.080 init_scf_loop 6 6.8 0.000 0.000 7.559 7.559 qs_scf_new_mos 113 7.2 0.001 0.001 7.267 7.268 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.266 7.267 multiply_cannon_multrec 5196 15.3 3.198 3.250 6.981 7.032 ot_scf_mini 113 9.2 0.002 0.002 6.969 6.970 pw_gpu_ffc 1095 15.8 6.557 6.605 6.557 6.605 xc_functional_eval 238 13.1 0.003 0.004 5.775 5.784 grid_integrate_task_list 119 12.1 5.706 5.707 5.706 5.707 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.580 5.622 qmmm_forces_with_gaussian_LG 6 7.8 5.580 5.622 5.580 5.622 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 5.231 5.294 qmmm_elec_with_gaussian_LG 6 7.8 5.231 5.294 5.231 5.294 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.199 5.199 grid_collocate_task_list 119 9.3 5.161 5.173 5.161 5.173 pw_gpu_cff 964 15.0 4.987 4.997 4.987 4.997 init_scf_run 6 5.8 0.000 0.000 4.897 4.897 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.897 4.897 pw_poisson_solve 125 9.9 0.004 0.004 4.881 4.882 ot_mini 113 10.2 0.001 0.001 4.850 4.851 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=220.085, 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=114.411, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=37.687, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=28.309, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.914, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.908, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.856, yerr=0.0 Summary: Performance test took 44 minutes. Status: OK ---> Removed intermediate container 531a63c9bb89 ---> a01964a35a1a Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 74fc077feba2 ---> Removed intermediate container 74fc077feba2 ---> 67736050f683 Step 47/47 : ENTRYPOINT [] ---> Running in 17a9f32965d0 ---> Removed intermediate container 17a9f32965d0 ---> 47a3b47544c2 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 47a3b47544c2 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: 2026-08-19 08:20:56+00:00