StartDate: 2026-08-31 06:06:53+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: d2a9ebd10993c30b682aa25fb8da846cb386ae82 CommitTime: 2026-08-31 10:30:25 +0800 CommitAuthor: Dynamics of Condensed Matter CommitSubject: OT: Enable implicit Gamma-point Mermin smearing (#5905) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=d2a9ebd10993c30b682aa25fb8da846cb386ae82 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 427.1MB 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 15a17189b2df: Waiting 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 2cd52cbb1ebe: Waiting 6e8af4fd0a07: 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: 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: 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 ---> 4dc50bf6f76b 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 ---> de6c981a5fd1 Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> df9c2c4af0ca Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 3371c7fe7d41 Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 59fcc7aafee0 Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> effaa42b4d1d Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 365e66cb8544 Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 5ea895b14f2f Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 6ce021772485 Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> c13db79db15d Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> ced268f75ee4 Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> e957eaf5431c Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 322438d9614d Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 12ed7b82732c Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 7955f48b7aa8 Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 9c975d90e30b Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> c3f8079ac9c8 Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> ee47d4414340 Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> d26ff3f3036b Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 1c503fc27b8e Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> d271e40a77f2 Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> 230ccfd561c1 Step 33/47 : WORKDIR /opt/cp2k ---> Using cache ---> 75f5e5d1c0ac Step 34/47 : COPY ./src ./src ---> 5f790ca42ecc Step 35/47 : COPY ./data ./data ---> 7938d004ca6e Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> fb68b8523ffc Step 37/47 : COPY ./cmake ./cmake ---> f53aa905fe94 Step 38/47 : COPY ./CMakeLists.txt . ---> 13bc4cb5a327 Step 39/47 : COPY ./CMakePresets.json . ---> 80fcde528872 Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 4e5fc70179d2 Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in fb6534d5f63c ==================== 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 (14.3s) -- Generating done (0.7s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container fb6534d5f63c ---> 7acd15e99bd3 Step 42/47 : COPY ./benchmarks ./benchmarks ---> 2d641abdca7a Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> 6134f2ed78b3 Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> afc477a3a4b6 Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 24d10044e74d ============== 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 0.031 105.514 105.514 qs_mol_dyn_low 1 2.0 0.005 0.005 105.064 105.067 qs_forces 11 3.9 0.002 0.002 105.011 105.011 qs_energies 11 4.9 0.001 0.001 93.080 93.082 scf_env_do_scf 11 5.9 0.001 0.001 77.042 77.043 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 65.669 65.669 velocity_verlet 10 3.0 0.002 0.002 65.002 65.021 rebuild_ks_matrix 119 8.3 0.001 0.001 28.094 28.099 qs_ks_build_kohn_sham_matrix 119 9.3 0.022 0.022 28.093 28.098 dbcsr_multiply_generic 2286 12.5 0.162 0.163 26.658 26.720 qs_ks_update_qs_env 119 7.6 0.001 0.001 26.068 26.074 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.660 22.682 calculate_rho_elec 119 8.7 0.925 0.935 22.659 22.681 qs_scf_new_mos 108 7.5 0.001 0.001 22.074 22.084 qs_scf_loop_do_ot 108 8.5 0.001 0.001 22.073 22.083 ot_scf_mini 108 9.5 0.003 0.003 20.022 20.028 fft_wrap_pw1pw2 1201 11.6 0.025 0.025 17.221 17.260 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.808 14.846 sum_up_and_integrate 119 10.3 0.005 0.005 14.733 14.812 integrate_v_rspace 119 11.3 0.372 0.375 14.624 14.703 multiply_cannon 2286 13.5 0.374 0.375 13.338 13.353 multiply_cannon_loop 2286 14.5 0.281 0.284 12.160 12.192 ot_mini 108 10.5 0.001 0.001 11.561 11.566 make_m2s 4572 13.5 0.049 0.049 11.536 11.549 density_rs2pw 119 9.7 0.009 0.009 11.328 11.450 make_images 4572 14.5 1.212 1.220 11.344 11.358 init_scf_loop 11 6.9 0.001 0.001 11.287 11.287 grid_collocate_task_list 119 9.7 10.372 10.460 10.372 10.460 pw_gpu_r3dc1d_3d_ps 606 13.1 2.423 2.447 8.833 8.843 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.002 8.602 8.733 pw_gpu_c1dr3d_3d_ps 595 14.2 2.304 2.321 8.356 8.386 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.202 8.202 prepare_preconditioner 11 7.9 0.000 0.000 7.869 7.875 make_preconditioner 11 8.9 0.000 0.000 7.869 7.875 grid_integrate_task_list 119 12.3 7.593 7.676 7.593 7.676 init_scf_run 11 5.9 0.000 0.000 7.141 7.141 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.140 7.141 qs_ot_get_derivative 108 11.5 0.002 0.002 7.090 7.096 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.641 6.907 hybrid_alltoall_any 4725 16.4 4.990 4.994 6.790 6.800 make_images_data 4572 15.5 0.061 0.061 6.697 6.699 potential_pw2rs 119 12.3 0.038 0.038 6.659 6.659 multiply_cannon_multrec 4572 15.5 2.117 2.120 6.595 6.608 mp_alltoall_z22v 1201 15.6 4.422 4.485 4.422 4.485 ot_diis_step 108 11.5 0.006 0.006 4.445 4.446 build_core_ppl_forces 11 5.9 4.320 4.425 4.320 4.425 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.246 4.313 wfi_extrapolate 11 7.9 0.001 0.001 4.176 4.176 dbcsr_mm_accdrv_process 9594 16.2 0.977 0.978 4.071 4.080 mp_waitall_1 64495 16.9 3.852 3.854 3.852 3.854 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.835 3.837 apply_single 119 13.6 0.001 0.001 3.834 3.836 dbcsr_complete_redistribute 329 12.2 1.329 1.337 3.506 3.782 qs_ot_get_p 119 10.4 0.001 0.001 3.722 3.727 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.546 3.573 calculate_dm_sparse 119 9.5 0.001 0.001 3.510 3.527 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.186 3.186 multiply_cannon_sync_h2d 4572 15.5 3.024 3.049 3.024 3.049 transfer_rs2pw 487 10.6 0.010 0.010 2.825 3.000 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.893 2.893 pw_poisson_solve 119 10.3 0.003 0.003 2.797 2.799 yz_to_x 606 14.1 0.485 0.486 2.741 2.777 x_to_yz 595 15.2 0.516 0.519 2.682 2.706 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.678 2.688 qs_create_task_list 11 7.9 0.000 0.000 2.637 2.680 generate_qs_task_list 11 8.9 1.242 1.251 2.636 2.679 cp_fm_cholesky_invert 11 10.9 2.551 2.551 2.551 2.551 transfer_rs2pw_140 130 11.5 1.672 1.686 2.363 2.546 calculate_first_density_matrix 1 7.0 0.000 0.000 2.492 2.493 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.469 2.469 jit_kernel_multiply 10 15.6 2.449 2.457 2.449 2.457 qs_ot_p2m_diag 50 11.0 0.091 0.092 2.413 2.414 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.343 2.344 pw_gpu_fg 606 14.1 2.241 2.253 2.241 2.253 build_core_ppl 11 7.9 2.163 2.225 2.163 2.225 dbcsr_special_finalize 6858 15.5 0.043 0.044 2.182 2.193 build_overlap_matrix_low 22 6.9 2.030 2.033 2.132 2.135 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=105.514, 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=73.817, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.372, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.593, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.99, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.422, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.32, yerr=0.0 Running H2O-64_nonortho.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_nonortho_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.029 0.031 98.164 98.164 qs_mol_dyn_low 1 2.0 0.004 0.005 97.699 97.702 qs_forces 11 3.9 0.002 0.002 97.647 97.647 qs_energies 11 4.9 0.001 0.001 85.770 85.772 scf_env_do_scf 11 5.9 0.001 0.001 68.654 68.654 velocity_verlet 10 3.0 0.002 0.002 61.987 62.005 scf_env_do_scf_inner_loop 96 6.5 0.006 0.008 57.000 57.000 rebuild_ks_matrix 107 8.3 0.001 0.001 25.879 25.879 qs_ks_build_kohn_sham_matrix 107 9.3 0.021 0.021 25.878 25.878 dbcsr_multiply_generic 1966 12.4 0.144 0.145 24.864 24.907 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.716 23.717 qs_scf_new_mos 96 7.5 0.001 0.001 20.014 20.014 qs_scf_loop_do_ot 96 8.5 0.001 0.001 20.013 20.013 qs_rho_update_rho_low 107 7.7 0.001 0.001 18.193 18.212 calculate_rho_elec 107 8.7 0.836 0.842 18.192 18.211 ot_scf_mini 96 9.5 0.003 0.003 18.204 18.204 fft_wrap_pw1pw2 1081 11.6 0.023 0.023 15.736 15.768 sum_up_and_integrate 107 10.3 0.005 0.005 13.715 13.761 integrate_v_rspace 107 11.3 0.334 0.337 13.615 13.661 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.522 13.559 multiply_cannon 1966 13.4 0.330 0.337 12.445 12.581 init_scf_loop 11 6.9 0.000 0.000 11.567 11.567 multiply_cannon_loop 1966 14.4 0.247 0.248 11.302 11.316 make_m2s 3932 13.4 0.044 0.044 10.837 10.973 make_images 3932 14.4 1.132 1.182 10.666 10.801 ot_mini 96 10.5 0.001 0.001 10.591 10.592 density_rs2pw 107 9.7 0.008 0.008 10.350 10.493 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 9.355 9.355 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.529 8.653 pw_gpu_r3dc1d_3d_ps 546 13.1 2.238 2.287 8.123 8.126 prepare_preconditioner 11 7.9 0.000 0.000 8.102 8.120 make_preconditioner 11 8.9 0.000 0.000 8.102 8.120 pw_gpu_c1dr3d_3d_ps 535 14.2 2.089 2.116 7.584 7.613 grid_integrate_task_list 107 12.3 7.213 7.262 7.213 7.262 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.881 7.146 grid_collocate_task_list 107 9.7 6.971 7.078 6.971 7.078 init_scf_run 11 5.9 0.000 0.000 7.061 7.061 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.060 7.060 hybrid_alltoall_any 4079 16.3 4.652 4.768 6.509 6.540 qs_ot_get_derivative 96 11.5 0.002 0.002 6.458 6.460 make_images_data 3932 15.4 0.054 0.054 6.338 6.344 multiply_cannon_multrec 3932 15.4 1.848 1.848 6.281 6.309 potential_pw2rs 107 12.3 0.034 0.035 6.068 6.068 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.613 4.791 build_core_ppl_forces 11 5.9 4.284 4.390 4.284 4.390 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.274 4.314 mp_alltoall_z22v 1081 15.6 4.098 4.194 4.098 4.194 ot_diis_step 96 11.5 0.006 0.006 4.112 4.112 dbcsr_mm_accdrv_process 8450 16.1 1.095 1.240 4.079 4.102 wfi_extrapolate 11 7.9 0.002 0.002 3.945 3.945 dbcsr_complete_redistribute 317 12.2 1.306 1.381 3.641 3.900 qs_create_task_list 11 7.9 0.000 0.000 3.714 3.851 generate_qs_task_list 11 8.9 1.558 1.568 3.714 3.851 mp_waitall_1 55487 16.8 3.616 3.768 3.616 3.768 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.673 3.674 apply_single 107 13.6 0.001 0.001 3.672 3.674 calculate_dm_sparse 107 9.5 0.001 0.001 3.348 3.350 qs_ot_get_p 107 10.4 0.001 0.001 3.258 3.258 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.217 3.218 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.952 2.952 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.886 2.911 transfer_rs2pw 439 10.6 0.008 0.008 2.599 2.765 multiply_cannon_sync_h2d 3932 15.4 2.720 2.720 2.720 2.720 calculate_first_density_matrix 1 7.0 0.000 0.000 2.659 2.659 yz_to_x 546 14.1 0.440 0.443 2.554 2.614 pw_poisson_solve 107 10.3 0.003 0.003 2.548 2.549 cp_fm_cholesky_invert 11 10.9 2.530 2.530 2.530 2.530 jit_kernel_multiply 10 15.5 2.399 2.528 2.399 2.528 x_to_yz 535 15.2 0.471 0.474 2.455 2.485 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.397 2.398 transfer_rs2pw_140 118 11.5 1.530 1.554 2.177 2.355 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.276 2.300 build_core_ppl 11 7.9 2.183 2.213 2.183 2.213 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.149 2.149 qs_ot_p2m_diag 44 11.0 0.079 0.080 2.127 2.128 build_overlap_matrix_low 22 6.9 2.020 2.021 2.125 2.125 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.819 2.089 build_kinetic_matrix_low 22 6.9 1.975 1.975 2.081 2.083 pw_gpu_fg 546 14.1 2.024 2.024 2.024 2.024 dbcsr_special_finalize 5898 15.4 0.038 0.039 1.985 1.989 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=98.164, 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=70.946, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.213, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.971, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.652, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.284, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.098, yerr=0.0 Running w64PBE.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/w64PBE_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.045 0.047 249.294 249.295 qs_mol_dyn_low 1 2.0 0.004 0.005 248.514 248.517 qs_forces 11 3.9 0.002 0.002 248.459 248.460 qs_energies 11 4.9 0.001 0.001 215.444 215.444 velocity_verlet 10 3.0 0.002 0.002 196.078 196.097 scf_env_do_scf 11 5.9 0.001 0.002 193.674 193.676 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 168.733 168.733 rebuild_ks_matrix 117 8.5 0.001 0.001 127.974 127.977 qs_ks_build_kohn_sham_matrix 117 9.5 0.023 0.023 127.973 127.976 qs_ks_update_qs_env 120 7.8 0.001 0.001 113.917 113.918 fft_wrap_pw1pw2 2000 12.9 0.050 0.052 71.586 71.657 qs_vxc_create 117 10.5 0.002 0.002 68.258 68.292 xc_vxc_pw_create 117 11.5 1.549 1.560 68.256 68.289 fft_wrap_pw1pw2_200 1298 14.3 0.009 0.009 67.842 67.959 qs_rho_update_rho_low 117 7.9 0.001 0.001 62.355 62.363 calculate_rho_elec 117 8.9 1.289 1.291 62.354 62.362 sum_up_and_integrate 117 10.5 0.005 0.006 45.078 45.110 integrate_v_rspace 117 11.5 0.222 0.223 44.874 44.906 grid_collocate_task_list 117 9.9 42.023 42.142 42.023 42.142 xc_rho_set_and_dset_create 117 12.5 0.952 0.962 39.887 39.962 xc_pw_derive 702 13.5 0.011 0.011 39.763 39.850 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.897 10.915 38.210 38.235 pw_gpu_r3dc1d_3d_ps 947 14.5 9.978 9.982 33.313 33.412 grid_integrate_task_list 117 12.5 33.231 33.272 33.231 33.272 xc_pw_divergence 117 12.5 0.006 0.006 26.386 26.461 init_scf_loop 14 6.8 0.001 0.001 24.874 24.874 mp_alltoall_z22v 2000 16.9 19.497 19.582 19.497 19.582 density_rs2pw 117 9.9 0.010 0.010 19.001 19.135 dbcsr_multiply_generic 2035 12.5 0.151 0.153 18.758 18.804 xc_functional_eval 117 13.5 0.002 0.002 18.247 18.300 pbe_lda_eval 117 14.5 18.245 18.298 18.245 18.298 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 17.926 18.140 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.867 14.868 qs_scf_new_mos 106 7.8 0.001 0.001 13.956 13.963 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.955 13.962 x_to_yz 1053 16.2 2.575 2.582 12.868 12.953 ot_scf_mini 106 9.8 0.003 0.003 12.515 12.520 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 12.052 12.052 potential_pw2rs 117 12.5 0.060 0.060 11.419 11.427 yz_to_x 947 15.5 1.836 1.844 11.040 11.055 multiply_cannon 2035 13.5 0.322 0.324 9.392 9.392 build_core_ppl_forces 11 5.9 9.068 9.248 9.068 9.248 init_scf_run 11 5.9 0.000 0.000 9.201 9.201 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.201 9.201 prepare_preconditioner 14 7.8 0.000 0.000 8.832 8.834 make_preconditioner 14 8.8 0.000 0.000 8.832 8.834 pw_gpu_sf 1053 16.2 8.407 8.410 8.407 8.410 multiply_cannon_loop 2035 14.5 0.251 0.253 8.316 8.324 make_m2s 4070 13.5 0.047 0.047 7.815 7.824 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.732 7.799 pw_gpu_fg 947 15.5 7.618 7.719 7.618 7.719 make_images 4070 14.5 1.029 1.036 7.627 7.635 ot_mini 106 10.8 0.001 0.001 7.604 7.607 wfi_extrapolate 11 7.9 0.002 0.002 7.116 7.116 pw_gpu_ffc 1053 16.2 6.019 6.058 6.019 6.058 build_overlap_matrix_low 22 6.9 5.666 5.674 5.752 5.761 build_kinetic_matrix_low 22 6.9 5.521 5.549 5.615 5.641 pw_poisson_solve 117 10.5 0.003 0.003 4.847 4.856 transfer_rs2pw 479 10.8 0.010 0.010 4.556 4.747 qs_ot_get_derivative 106 11.8 0.002 0.002 4.717 4.721 pw_gpu_cff 947 15.5 4.612 4.633 4.612 4.633 multiply_cannon_multrec 4070 15.5 1.763 1.789 4.395 4.429 make_full_single_inverse 14 9.8 0.002 0.002 4.422 4.422 pw_derive 1053 13.8 4.124 4.145 4.124 4.145 make_images_data 4070 15.5 0.055 0.057 4.104 4.123 hybrid_alltoall_any 4213 16.4 2.860 2.861 4.085 4.103 transfer_rs2pw_200 128 11.7 2.734 2.764 3.803 4.000 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.947 3.987 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.614 3.770 mp_waitall_1 57459 16.9 3.544 3.559 3.544 3.559 build_core_ppl 11 7.9 3.458 3.510 3.458 3.510 transfer_pw2rs 479 13.4 0.007 0.007 3.187 3.188 ot_diis_step 106 11.8 0.006 0.006 2.867 2.867 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.779 2.780 pw_copy 1755 13.0 2.754 2.763 2.754 2.763 dbcsr_sym_matrix_vector_mult 1269 12.5 0.039 0.039 2.735 2.736 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.703 2.720 qs_create_task_list 11 7.9 0.000 0.000 2.564 2.589 generate_qs_task_list 11 8.9 1.426 1.426 2.563 2.589 gev_build_subspace 23 11.5 0.012 0.012 2.567 2.567 transfer_pw2rs_200 128 14.1 1.635 1.643 2.550 2.554 dbcsr_complete_redistribute 323 11.8 0.948 0.965 2.264 2.455 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.446 2.455 apply_single 120 13.8 0.001 0.001 2.446 2.454 dbcsr_mm_accdrv_process 9388 16.2 0.645 0.653 2.355 2.366 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.349 2.356 2.355 2.362 calculate_dm_sparse 117 9.7 0.001 0.001 2.215 2.216 pw_poisson_set 118 11.5 0.005 0.005 2.177 2.186 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.069 2.074 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.994 1.998 pw_integral_ab_c1d_c1d_gs 117 11.5 1.870 1.872 1.899 1.902 multiply_cannon_sync_h2d 4070 15.5 1.763 1.814 1.763 1.814 qs_ot_get_p 120 10.5 0.001 0.001 1.789 1.793 pw_axpy 1170 12.0 1.614 1.621 1.614 1.621 dbcsr_special_finalize 6105 15.5 0.036 0.036 1.558 1.565 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.497 1.546 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.388 1.546 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.490 1.491 mp_sendrecv_dv 479 12.8 1.303 1.463 1.303 1.463 dbcsr_merge_single_wm 4070 16.5 0.138 0.139 1.441 1.446 cp_fm_cholesky_invert 14 10.8 1.436 1.436 1.436 1.436 calculate_rho_core 11 7.9 0.173 0.174 1.330 1.397 multiply_cannon_metrocomm1 4070 15.5 0.013 0.013 1.309 1.319 dbcsr_dot 1125 12.2 1.211 1.217 1.296 1.306 calculate_first_density_matrix 1 7.0 0.000 0.000 1.254 1.254 jit_kernel_multiply 12 15.0 1.177 1.200 1.177 1.200 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 1.028 1.030 transfer_dbcsr_to_fm 14 10.8 0.001 0.002 0.984 1.026 dbcsr_sort_data 4070 17.5 1.019 1.024 1.019 1.024 dbcsr_finalize 4628 13.9 0.063 0.063 0.932 0.964 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.796 0.951 qs_ot_p2m_diag 19 11.0 0.037 0.037 0.851 0.851 dbcsr_merge_all 4098 15.1 0.182 0.183 0.819 0.851 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.845 0.847 build_core_ppnl_forces 11 5.9 0.833 0.845 0.833 0.845 dbcsr_copy 7812 13.3 0.204 0.205 0.839 0.844 mp_alltoall_d11v 1899 13.8 0.810 0.821 0.810 0.821 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.808 0.810 calculate_ptrace_kp 234 9.5 0.001 0.001 0.808 0.809 grid_create_task_list 11 9.9 0.782 0.801 0.782 0.801 cp_fm_cholesky_decompose 28 10.5 0.733 0.775 0.733 0.775 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.723 0.746 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.723 0.723 mp_sum_d 3821 11.6 0.524 0.714 0.524 0.714 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.686 0.687 cp_fm_diag_elpa_base 19 14.0 0.676 0.678 0.686 0.686 qs_init_subsys 1 2.0 0.001 0.001 0.685 0.685 qs_env_setup 1 3.0 0.000 0.000 0.676 0.677 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.676 0.677 pw_env_rebuild 1 5.0 0.000 0.000 0.676 0.677 make_images_pack 4070 15.5 0.660 0.660 0.674 0.675 cp_fm_uplo_to_full 47 13.4 0.492 0.653 0.492 0.653 pw_grid_setup 4 6.0 0.000 0.000 0.649 0.650 pw_grid_setup_internal 4 7.0 0.008 0.008 0.634 0.637 transfer_rs2pw_70 117 11.9 0.402 0.402 0.584 0.588 dbcsr_copy_into_existing 22 7.9 0.577 0.580 0.578 0.580 make_basis_sm 14 9.3 0.001 0.001 0.570 0.571 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.570 0.571 pw_zero 585 13.0 0.543 0.547 0.543 0.547 acc_transpose_blocks 4070 15.5 0.024 0.024 0.542 0.545 dbcsr_mm_accdrv_process_sort 9388 17.2 0.534 0.539 0.534 0.539 pw_grid_sort 4 8.0 0.373 0.375 0.504 0.504 transfer_pw2rs_70 117 14.5 0.320 0.320 0.493 0.497 calculate_ecore_overlap 22 5.9 0.001 0.002 0.252 0.492 dbcsr_sort_indices 10929 16.5 0.449 0.452 0.449 0.452 compute_matrix_w 11 5.9 0.000 0.000 0.429 0.429 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.429 0.429 parallel_gemm_fm_cosma 96 8.9 0.420 0.422 0.420 0.422 dbcsr_data_copy_aa2 2343 15.5 0.396 0.409 0.396 0.409 ot_scf_init 14 7.8 0.002 0.002 0.404 0.405 reorthogonalize_vectors 10 9.0 0.000 0.000 0.402 0.403 mp_sum_l 6134 13.5 0.353 0.387 0.353 0.387 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.238 0.241 0.359 0.363 mp_alltoall_i22 633 13.6 0.207 0.356 0.207 0.356 dbcsr_desymmetrize_deep 143 11.8 0.092 0.094 0.343 0.343 distribute_tasks 11 9.9 0.339 0.340 0.339 0.340 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.335 0.336 dbcsr_add_d 1795 13.1 0.003 0.003 0.332 0.333 dbcsr_add_anytype 1795 14.1 0.176 0.178 0.329 0.330 setup_rec_index_2d 4070 14.5 0.310 0.312 0.310 0.312 pw_scale 468 12.0 0.306 0.310 0.306 0.310 integrate_v_core_rspace 11 7.9 0.071 0.071 0.304 0.307 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.277 0.279 dbcsr_mm_multrec_finalize 2035 17.5 0.023 0.024 0.272 0.274 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.268 0.273 pw_multiply_with 117 11.5 0.258 0.259 0.258 0.259 dbcsr_make_untransposed_blocks 2481 13.4 0.245 0.245 0.257 0.257 acc_transpose_blocks_kernels 4070 16.5 0.054 0.055 0.252 0.257 dbcsr_mm_sched_finalize 2035 18.5 0.244 0.244 0.249 0.250 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=249.294, 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=125.40100000000001, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.023, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.231, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.497, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=18.245, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.897, 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 0.204 0.205 1044.442 1044.443 qs_mol_dyn_low 1 2.0 0.004 0.004 1042.069 1042.072 qs_forces 11 3.9 0.002 0.002 1042.016 1042.016 qs_energies 11 4.9 0.002 0.002 937.246 937.247 scf_env_do_scf 11 5.9 0.001 0.002 897.047 897.048 velocity_verlet 10 3.0 0.002 0.002 831.505 831.524 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 805.320 805.320 rebuild_ks_matrix 117 8.5 0.001 0.001 751.591 751.595 qs_ks_build_kohn_sham_matrix 117 9.5 0.024 0.024 751.590 751.594 qs_ks_update_qs_env 119 7.8 0.001 0.001 662.258 662.261 qs_vxc_create 117 10.5 0.003 0.003 504.922 504.931 xc_vxc_pw_create 117 11.5 4.890 4.893 504.919 504.929 fft_wrap_pw1pw2 3053 12.6 0.076 0.077 447.130 447.279 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 429.041 429.212 xc_rho_set_and_dset_create 117 12.5 6.274 6.293 372.878 373.061 xc_functional_eval 234 13.5 0.004 0.004 266.740 266.908 libxc_spin_unpolarized_eval 234 14.5 266.731 266.898 266.737 266.904 qs_rho_update_rho_low 117 7.9 0.001 0.002 233.537 233.539 calculate_rho_elec 234 8.9 7.236 7.245 233.536 233.538 pw_gpu_c1dr3d_3d_ps 1521 15.1 126.267 126.424 224.233 224.273 pw_gpu_r3dc1d_3d_ps 1532 14.1 128.112 128.334 222.802 222.992 xc_pw_derive 702 13.5 0.012 0.012 191.578 191.797 sum_up_and_integrate 117 10.5 0.008 0.008 191.201 191.448 integrate_v_rspace 234 11.5 0.445 0.448 190.326 190.577 density_rs2pw 234 9.9 0.022 0.022 171.548 171.927 xc_pw_divergence 117 12.5 0.007 0.007 125.756 126.000 potential_pw2rs 234 12.5 0.292 0.294 100.506 100.562 init_scf_loop 13 6.8 0.001 0.001 91.661 91.661 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 90.137 90.138 grid_integrate_task_list 234 12.5 89.375 89.573 89.375 89.573 mp_alltoall_z22v 3053 16.6 75.924 76.165 75.924 76.165 grid_collocate_task_list 234 9.9 54.598 54.991 54.598 54.991 yz_to_x 1532 15.1 7.658 7.664 46.727 46.727 x_to_yz 1521 16.1 9.313 9.317 46.168 46.410 transfer_rs2pw 947 10.9 0.021 0.022 37.626 38.065 transfer_rs2pw_400 245 11.8 27.116 27.163 32.865 33.284 pw_gpu_sf 1521 16.1 31.610 31.653 31.610 31.653 pw_gpu_fg 1532 15.1 30.572 30.609 30.572 30.609 transfer_pw2rs 947 13.5 0.017 0.017 30.585 30.585 transfer_pw2rs_400 245 14.3 21.965 22.020 27.205 27.210 init_scf_run 11 5.9 0.000 0.000 25.537 25.537 scf_env_initial_rho_setup 11 6.9 0.000 0.001 25.537 25.537 wfi_extrapolate 11 7.9 0.002 0.002 21.723 21.723 pw_gpu_ffc 1521 16.1 20.162 20.165 20.162 20.165 dbcsr_multiply_generic 2100 12.6 0.155 0.159 19.357 19.607 pw_poisson_solve 117 10.5 0.004 0.004 18.062 18.080 pw_gpu_cff 1532 15.1 17.230 17.236 17.230 17.236 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 14.499 14.612 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.243 14.299 qs_scf_new_mos 106 7.8 0.001 0.001 14.239 14.243 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.238 14.242 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 14.161 14.161 ot_scf_mini 106 9.8 0.003 0.003 12.776 12.779 pw_derive 1053 13.8 12.289 12.313 12.289 12.313 multiply_cannon 2100 13.6 0.335 0.337 9.558 9.567 pw_copy 2223 13.1 9.287 9.321 9.287 9.321 mp_waitall_1 59747 17.0 8.857 8.890 8.857 8.890 pw_integral_ab_c1d_c1d_gs 117 11.5 8.646 8.717 8.818 8.836 prepare_preconditioner 13 7.8 0.000 0.000 8.772 8.777 make_preconditioner 13 8.8 0.000 0.000 8.772 8.777 multiply_cannon_loop 2100 14.6 0.261 0.262 8.450 8.455 make_m2s 4200 13.6 0.046 0.046 7.812 7.813 ot_mini 106 10.8 0.001 0.001 7.752 7.755 make_images 4200 14.6 1.040 1.045 7.620 7.623 mp_sendrecv_dv 947 12.9 7.016 7.485 7.016 7.485 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.352 7.381 pw_poisson_set 118 11.5 0.007 0.007 6.861 6.880 build_core_ppl_forces 11 5.9 6.720 6.845 6.720 6.845 build_core_hamiltonian_matrix 11 6.9 0.001 0.002 6.428 6.471 pw_axpy 1638 11.7 5.962 5.967 5.962 5.967 calculate_rho_core 11 7.9 0.466 0.468 5.175 5.225 build_overlap_matrix_low 22 6.9 4.936 4.948 5.019 5.031 build_kinetic_matrix_low 22 6.9 4.822 4.829 4.909 4.917 qs_ot_get_derivative 106 11.8 0.002 0.002 4.838 4.841 multiply_cannon_multrec 4200 15.6 1.817 1.835 4.478 4.485 make_full_single_inverse 13 9.8 0.002 0.002 4.253 4.254 hybrid_alltoall_any 4338 16.5 2.838 2.843 4.083 4.092 make_images_data 4200 15.6 0.058 0.059 4.076 4.083 transfer_rs2pw_140 234 11.9 3.001 3.020 4.017 4.055 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.690 3.836 ot_diis_step 106 11.8 0.006 0.006 2.892 2.893 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.852 2.857 build_core_ppl 11 7.9 2.696 2.735 2.696 2.735 transfer_pw2rs_140 234 14.5 1.737 1.739 2.727 2.732 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.692 2.693 dbcsr_sym_matrix_vector_mult 1206 12.5 0.038 0.038 2.651 2.652 dbcsr_complete_redistribute 312 11.8 1.040 1.050 2.402 2.555 gev_build_subspace 22 11.5 0.011 0.011 2.484 2.484 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.442 2.445 apply_single 119 13.8 0.001 0.001 2.441 2.444 dbcsr_mm_accdrv_process 9484 16.3 0.857 1.074 2.389 2.402 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.285 2.286 2.291 2.292 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.228 2.231 calculate_dm_sparse 117 9.7 0.001 0.001 2.209 2.211 pw_zero 702 12.6 2.176 2.182 2.176 2.182 qs_init_subsys 1 2.0 0.001 0.001 2.073 2.073 qs_env_setup 1 3.0 0.000 0.000 2.064 2.066 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.064 2.065 pw_env_rebuild 1 5.0 0.000 0.000 2.064 2.065 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 2.017 2.019 qs_create_task_list 11 7.9 0.000 0.000 1.935 2.012 generate_qs_task_list 11 8.9 0.979 0.988 1.934 2.012 pw_grid_setup 4 6.0 0.000 0.000 1.996 1.998 pw_grid_setup_internal 4 7.0 0.022 0.022 1.963 1.965 qs_ot_get_p 119 10.6 0.001 0.001 1.854 1.858 multiply_cannon_sync_h2d 4200 15.6 1.775 1.800 1.775 1.800 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.744 1.764 pw_grid_sort 4 8.0 1.193 1.193 1.620 1.622 dbcsr_special_finalize 6300 15.6 0.036 0.037 1.559 1.566 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.400 1.543 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.517 1.518 dbcsr_merge_single_wm 4200 16.6 0.138 0.139 1.441 1.446 integrate_v_core_rspace 11 7.9 0.160 0.161 1.398 1.400 cp_fm_cholesky_invert 13 10.8 1.346 1.346 1.346 1.346 multiply_cannon_metrocomm1 4200 15.6 0.013 0.013 1.320 1.338 dbcsr_dot 1134 12.2 1.220 1.229 1.305 1.310 calculate_first_density_matrix 1 7.0 0.000 0.000 1.274 1.274 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.241 1.254 mp_sum_d 3883 11.6 1.057 1.209 1.057 1.209 jit_kernel_multiply 12 15.0 0.978 1.206 0.978 1.206 pw_scale 585 11.9 1.099 1.106 1.099 1.106 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1044.442, 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=358.033, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=266.731, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=128.112, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=126.267, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=89.375, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=75.924, yerr=0.0 Running GW_PBE_4benzene.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/GW_PBE_4benzene_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.023 107.985 107.985 qs_energies 1 2.0 0.000 0.000 107.648 107.649 mp2_main 1 3.0 0.000 0.000 100.739 100.740 mp2_gpw_main 1 4.0 0.000 0.000 98.977 98.978 rpa_ri_compute_en 1 5.0 0.000 0.000 90.478 90.479 rpa_num_int 1 6.0 0.001 0.001 90.469 90.470 compute_mat_P_omega 1 7.0 0.002 0.002 71.677 71.677 dbt_total 2336 9.6 0.022 0.022 71.531 71.531 compute_mat_P_omega_contract 10 8.0 5.686 5.702 71.355 71.362 dbt_contract 787 11.0 0.048 0.048 46.951 46.953 dbt_tas_total 1149 12.2 0.147 0.148 36.402 36.402 dbt_tas_multiply 807 12.1 0.003 0.003 35.682 35.684 dbt_tas_dbm 807 14.1 0.006 0.006 27.849 27.849 dbm_multiply 807 16.1 26.447 26.713 26.447 26.713 dbt_copy 1107 10.7 0.067 0.068 24.913 25.073 compute_mat_P_omega_calc_M_occ 250 9.0 5.699 5.717 25.062 25.062 dbt_tas_mm_1N 524 15.1 0.003 0.003 18.005 18.335 dbt_reshape 594 11.8 6.882 7.114 16.655 16.788 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.613 15.613 compute_QP_energies 1 7.0 0.000 0.000 12.492 12.492 compute_self_energy_cubic_gw 1 8.0 0.137 0.139 12.492 12.492 dbt_tas_reserve_blocks_index 3266 14.3 0.703 0.703 10.584 10.797 dbm_reserve_blocks 3634 15.3 10.172 10.386 10.172 10.386 dbt_crop 1042 12.0 6.978 7.080 9.269 9.424 dbt_reserve_blocks_index 2347 13.0 0.348 0.349 8.752 8.998 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.868 8.868 dbt_reserve_blocks_index_array 2289 12.1 0.012 0.012 8.542 8.809 mp2_ri_gpw_compute_in 1 5.0 0.001 0.002 8.488 8.488 mp_waitall_2 2656 15.9 7.896 7.914 7.896 7.914 dbt_tas_mm_2 251 15.0 0.003 0.003 7.541 7.541 dbt_communicate_buffer 594 12.8 0.013 0.013 7.176 7.190 scf_env_do_scf 1 3.0 0.000 0.000 6.344 6.344 scf_env_do_scf_inner_loop 17 4.0 0.001 0.002 6.344 6.344 contract_cubic_gw 21 9.0 0.000 0.000 5.850 5.850 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.799 5.810 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.559 5.561 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.723 4.769 dbt_tas_copy 511 11.5 2.584 2.624 4.583 4.588 multiply_cannon 30 9.1 0.008 0.009 4.522 4.564 multiply_cannon_loop 30 10.1 0.004 0.005 4.466 4.509 multiply_cannon_multrec 60 11.1 0.243 0.244 3.877 3.884 get_2c_integrals 1 6.0 0.000 0.000 3.831 3.831 dbcsr_mm_accdrv_process 328 12.3 0.022 0.022 3.345 3.345 qs_scf_new_mos 17 5.0 0.000 0.000 3.303 3.334 jit_kernel_multiply 17 11.6 3.316 3.317 3.316 3.317 mp_sync 8688 11.6 2.715 3.273 2.715 3.273 compute_2c_integrals 1 7.0 0.000 0.000 3.018 3.018 trace_sigma_gw 21 9.0 0.390 0.402 2.812 2.812 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.246 0.252 2.409 2.558 fft_wrap_pw1pw2 301 10.2 0.006 0.006 2.525 2.525 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.514 2.514 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.482 2.482 rebuild_ks_matrix 17 6.0 0.000 0.000 2.475 2.475 fill_fm_L_from_L_loc_non_block 1 8.0 0.000 0.000 2.418 2.441 convert_to_new_pgrid 2421 14.1 0.036 0.036 2.412 2.417 build_3c_integrals 5 6.0 1.571 1.603 2.240 2.389 dbm_copy 1614 15.1 2.376 2.382 2.376 2.382 fill_fm_L_from_L_loc_non_block 1 9.0 2.310 2.330 2.310 2.330 dbt_split_copyback 70 10.6 0.953 0.955 2.292 2.297 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=107.985, 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=49.61, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=26.447, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.172, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=7.896, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.978, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=6.882, 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 0.023 0.024 204.468 204.468 qs_forces 1 2.0 0.000 0.000 203.999 203.999 rebuild_ks_matrix 7 6.6 0.000 0.000 199.719 199.719 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 199.719 199.719 hfx_ks_matrix 7 8.6 0.000 0.000 195.660 195.660 dbt_total 849 11.0 0.010 0.010 143.853 143.854 hfx_ri_update_ks 7 9.6 0.000 0.000 111.235 111.235 hfx_ri_update_ks_Pmat 7 10.6 23.852 23.891 111.230 111.230 qs_energies 1 3.0 0.000 0.000 106.442 106.442 scf_env_do_scf 1 4.0 0.000 0.000 104.318 104.318 qs_ks_update_qs_env 8 6.0 0.000 0.000 102.210 102.210 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 97.517 97.517 hfx_ri_update_forces 1 7.0 1.172 1.178 84.422 84.423 dbt_contract 207 12.4 0.052 0.052 82.567 82.567 dbt_tas_total 369 13.4 0.082 0.083 67.851 67.852 dbt_tas_multiply 216 13.5 0.001 0.001 64.839 64.840 dbt_copy 423 11.8 0.045 0.046 56.609 56.864 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 56.308 56.308 dbt_tas_dbm 216 15.5 0.002 0.002 50.693 50.693 hfx_ri_forces_Pmat_3c 1 8.0 3.783 3.814 49.701 49.705 init_scf_loop 2 5.0 0.000 0.000 48.008 48.008 dbm_multiply 216 17.5 47.565 47.789 47.565 47.789 dbt_reshape 175 13.2 19.159 19.184 43.152 43.343 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 30.866 30.866 precalc_derivatives 1 8.0 2.057 2.061 28.667 28.669 mp_waitall_2 1022 16.5 22.463 22.511 22.463 22.511 dbt_tas_mm_2 91 16.5 0.001 0.001 20.925 20.925 dbt_communicate_buffer 175 14.2 0.005 0.005 18.384 18.396 dbt_tas_reserve_blocks_index 1323 15.4 1.829 1.831 18.051 18.072 dbt_crop 372 13.7 13.589 13.796 17.488 17.853 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 17.324 17.324 dbm_reserve_blocks 1491 16.3 16.880 16.896 16.880 16.896 dbt_tas_mm_3T 77 17.1 0.000 0.001 15.860 16.067 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 15.539 15.539 build_3c_derivatives 3 9.0 2.573 2.604 15.382 15.389 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 14.708 14.708 dbt_reserve_blocks_index 889 14.5 0.670 0.673 14.632 14.654 dbt_reserve_blocks_index_array 859 13.5 0.008 0.008 14.345 14.361 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.388 11.627 dbt_tas_copy 248 12.5 4.247 4.258 8.091 8.111 mp_sync 2901 12.8 6.500 6.656 6.500 6.656 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.706 5.706 dbt_tas_replicate 168 15.1 2.375 2.387 5.231 5.237 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.004 4.955 4.955 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.824 1.830 4.710 4.716 dbt_tas_communicate_buffer 336 16.2 0.006 0.006 4.100 4.135 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=204.468, 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=74.549, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=47.565, 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=23.852, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=22.463, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=19.159, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=16.88, 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 0.013 0.016 107.179 107.179 qs_energies 1 2.0 0.000 0.000 106.970 106.970 mp2_main 1 3.0 0.000 0.000 99.519 99.519 mp2_gpw_main 1 4.0 0.001 0.001 99.098 99.098 mp2_ri_gpw_compute_in 1 5.0 0.584 0.586 53.043 53.054 mp2_ri_gpw_compute_en 1 5.0 0.105 0.107 45.991 46.003 mp2_ri_gpw_compute_in_loop 1 6.0 0.014 0.015 44.563 44.577 mp2_ri_gpw_compute_en_RI_loop 1 6.0 13.019 13.023 43.225 43.225 dbcsr_multiply_generic 2666 8.0 0.177 0.177 23.882 23.935 ao_to_mo_and_store_B_mult_1 1328 7.0 0.015 0.015 22.941 22.994 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.801 0.808 17.041 17.103 local_gemm 1040 8.0 16.240 16.310 16.240 16.310 mp2_eri_3c_integrate_gpw 1328 7.0 0.019 0.019 16.005 16.078 make_m2s 5332 9.0 0.063 0.063 13.881 13.922 make_images 5332 10.0 2.411 2.440 13.677 13.719 hybrid_alltoall_any 6683 11.6 9.261 9.309 9.548 9.593 make_images_data 5332 11.0 0.076 0.078 9.469 9.517 multiply_cannon 2666 9.0 0.452 0.453 9.282 9.373 multiply_cannon_loop 2666 10.0 0.211 0.213 8.021 8.110 get_2c_integrals 1 6.0 0.005 0.005 7.887 7.895 integrate_v_rspace 1338 8.0 1.088 1.088 7.803 7.809 fft_wrap_pw1pw2 26668 10.4 0.160 0.162 7.568 7.752 compute_2c_integrals 1 7.0 0.007 0.008 7.305 7.306 collocate_function 1328 8.0 5.253 5.335 7.145 7.215 compute_2c_integrals_loop_lm 1 8.0 0.014 0.022 7.063 7.110 mp2_eri_2c_integrate_gpw 1 9.0 2.191 2.197 7.049 7.087 scf_env_do_scf 1 3.0 0.000 0.000 6.540 6.541 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.540 6.541 mp2_ri_gpw_compute_en_comm 221 7.0 1.120 1.125 6.229 6.270 mp2_ri_gpw_compute_en_ener 1040 7.0 5.744 5.775 5.744 5.775 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.484 3.490 5.372 5.412 grid_integrate_task_list 1338 9.0 5.374 5.379 5.374 5.379 qs_scf_new_mos 10 5.0 0.000 0.000 4.846 4.853 multiply_cannon_multrec 2676 11.0 1.987 2.327 4.160 4.527 fft_wrap_pw1pw2_20 10647 11.4 0.022 0.022 4.271 4.426 mp_sendrecv_dm3 442 8.0 4.000 4.046 4.000 4.046 pw_gpu_r3dc1d_3d 13282 12.2 3.607 3.757 3.607 3.757 eigensolver 11 5.8 0.002 0.002 3.473 3.475 potential_pw2rs 2666 10.0 0.106 0.107 2.720 2.768 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.737 2.738 cp_fm_diag_elpa_base 11 7.8 2.644 2.664 2.736 2.736 pw_gpu_c1dr3d_3d 13280 12.7 2.676 2.706 2.676 2.706 copy_dbcsr_to_fm 1351 8.0 0.035 0.036 2.343 2.380 replicate_iaK_2intgroup 1 6.0 2.213 2.214 2.355 2.356 fft_wrap_pw1pw2_10 15957 11.5 0.022 0.023 2.323 2.347 collocate_single_gaussian 1328 10.0 0.103 0.103 2.315 2.338 fill_local_i_aL 884 7.5 2.301 2.306 2.301 2.306 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.201 2.258 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=107.179, 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=57.541000000000004, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=16.24, 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=13.019, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=9.261, 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=5.744, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.374, 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 0.087 0.092 211.286 211.286 qs_energies 1 2.0 0.000 0.000 210.092 210.094 scf_env_do_scf 1 3.0 0.000 0.000 196.240 196.240 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 196.240 196.240 qs_ks_update_qs_env 15 5.0 0.000 0.000 105.915 105.935 rebuild_ks_matrix 15 6.0 0.000 0.000 105.697 105.717 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 105.697 105.717 qs_vxc_create 15 8.0 0.000 0.000 62.558 62.579 qs_scf_new_mos 15 5.0 0.001 0.001 58.065 58.123 fft_wrap_pw1pw2 1086 10.0 0.030 0.030 54.788 54.847 calculate_dispersion_nonloc 15 9.0 11.213 11.272 53.814 53.839 eigensolver 15 6.0 0.002 0.002 48.064 48.107 sum_up_and_integrate 15 8.0 0.001 0.001 41.539 41.586 integrate_v_rspace 15 9.0 0.048 0.048 41.514 41.562 grid_integrate_task_list 15 10.0 34.147 34.167 34.147 34.167 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.555 29.555 calculate_rho_elec 16 6.0 0.194 0.195 29.555 29.555 cp_fm_diag_elpa 15 7.0 0.000 0.000 29.201 29.207 cp_fm_diag_elpa_base 15 8.0 27.276 27.898 29.195 29.206 pw_gpu_c1dr3d_3d_ps 585 12.1 5.834 5.899 28.630 28.668 fft_wrap_pw1pw2_150 765 11.0 0.005 0.005 28.454 28.517 pw_gpu_r3dc1d_3d_ps 501 11.9 5.089 5.366 26.122 26.143 cp_fm_cholesky_restore 45 7.0 16.847 17.607 16.847 17.607 grid_collocate_task_list 16 7.0 17.417 17.423 17.417 17.423 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 13.393 13.437 density_rs2pw 16 7.0 0.002 0.002 11.933 11.940 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.384 10.384 mp_alltoall_z22v 1086 14.0 9.733 10.026 9.733 10.026 vdW_energy 15 10.0 9.910 9.980 9.910 9.980 pw_gpu_ffc 585 13.1 9.308 9.314 9.308 9.314 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 9.048 9.096 pw_gpu_cff 501 12.9 8.831 8.831 8.831 8.831 xc_vxc_pw_create 15 9.0 0.190 0.191 8.744 8.748 potential_pw2rs 15 10.0 0.007 0.007 7.319 7.347 pw_gpu_sf 585 13.1 7.120 7.137 7.120 7.137 copy_dbcsr_to_fm 16 5.9 0.001 0.001 6.932 7.003 pw_gpu_fg 501 12.9 6.748 6.753 6.748 6.753 x_to_yz 585 13.1 1.112 1.121 6.335 6.351 dbcsr_complete_redistribute 46 8.3 1.764 1.799 5.874 5.962 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.845 5.847 yz_to_x 501 12.9 0.886 0.891 5.396 5.659 cp_fm_uplo_to_full 30 8.0 3.933 5.268 3.933 5.268 xc_rho_set_and_dset_create 15 10.0 0.136 0.138 5.121 5.124 xc_pw_derive 90 11.0 0.001 0.001 5.107 5.120 build_core_ppnl 1 5.0 5.036 5.039 5.036 5.039 gspace_mixing 14 5.0 0.142 0.142 4.331 4.331 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=211.286, 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=104.386, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.147, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=27.276, 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=16.847, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=11.213, 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 2.209 2.285 173.889 173.889 qs_energies 1 2.0 0.000 0.000 171.511 171.512 ls_scf 1 3.0 0.000 0.000 163.869 163.871 ls_scf_main 1 4.0 0.000 0.001 151.504 151.504 density_matrix_trs4 5 5.0 0.004 0.004 121.321 121.362 dbcsr_multiply_generic 95 6.2 0.196 0.210 105.129 105.167 multiply_cannon 95 7.2 1.392 1.534 74.916 75.106 multiply_cannon_loop 95 8.2 0.181 0.182 62.962 63.215 multiply_cannon_multrec 190 9.2 48.358 48.611 54.070 54.329 ls_scf_dm_to_ks 5 5.0 0.000 0.000 28.167 28.220 make_m2s 190 7.2 0.016 0.016 25.528 25.544 make_images 190 8.2 5.698 5.934 24.938 24.952 matrix_ls_to_qs 5 6.0 0.000 0.000 18.717 18.821 dbcsr_complete_redistribute 11 7.5 11.433 11.460 16.055 16.132 matrix_decluster 5 7.0 0.000 0.000 14.641 14.725 arnoldi_extremal 6 6.2 0.000 0.000 12.352 12.352 arnoldi_normal_ev 6 7.2 0.005 0.006 12.352 12.352 build_subspace 12 8.2 0.034 0.035 12.112 12.112 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.501 11.551 rebuild_ks_matrix 6 7.2 0.000 0.000 11.151 11.151 build_dftb_ks_matrix 6 8.2 0.001 0.001 11.151 11.151 dbcsr_matrix_vector_mult 310 9.0 0.082 0.083 10.980 11.075 build_dftb_coulomb 6 9.2 0.874 0.876 10.827 10.827 dbcsr_matrix_vector_mult_local 310 10.0 10.431 10.526 10.435 10.530 make_images_data 190 9.2 0.007 0.007 10.361 10.511 ls_scf_init_scf 1 4.0 0.000 0.000 10.500 10.501 hybrid_alltoall_any 201 10.0 6.756 6.761 9.946 10.096 tb_ewald_overlap 6 10.2 9.497 9.685 9.497 9.685 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.408 8.412 calculate_norms 380 9.2 8.180 8.203 8.180 8.203 dbcsr_finalize 277 7.6 0.102 0.110 7.870 8.087 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 7.669 7.669 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.579 7.580 dbcsr_merge_all 247 8.6 1.465 1.678 7.231 7.447 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.991 6.996 build_neighbor_lists_sab_tbe 1 5.0 6.779 6.785 6.779 6.785 setup_rec_index_2d 190 8.2 5.396 5.446 5.396 5.446 dbcsr_data_new 3509 9.3 5.024 5.116 5.024 5.116 dbcsr_copy 443 8.0 0.925 0.994 5.014 5.102 dbcsr_special_finalize 285 9.2 0.005 0.005 5.025 5.038 dbcsr_sort_indices 643 10.1 4.852 4.871 4.852 4.871 dbcsr_add_d 130 6.0 0.001 0.001 4.528 4.760 dbcsr_add_anytype 130 7.0 1.940 1.956 4.527 4.760 dbcsr_mm_accdrv_process 8119 10.0 0.463 0.518 4.646 4.653 dbcsr_dot 66 6.3 4.035 4.063 4.363 4.377 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 4.092 4.143 dbcsr_mm_csr_init 95 9.2 0.006 0.006 4.091 4.143 dbcsr_mm_accdrv_process_sort 8119 11.0 4.121 4.121 4.121 4.121 dbcsr_mm_sched_init 95 10.2 0.000 0.000 4.059 4.110 dbcsr_mm_accdrv_init 95 11.2 0.286 0.334 4.059 4.110 dbcsr_copy_into_existing 5 8.0 4.076 4.095 4.076 4.095 mp_waitall_1 2666 10.6 3.669 3.853 3.669 3.853 tree_to_linear_d 11 10.5 3.684 3.686 3.684 3.686 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=173.889, 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=85.99000000000001, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=48.358, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=11.433, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=10.431, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.497, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=8.18, yerr=0.0 Running dbcsr.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/dbcsr_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.005 0.006 50.984 50.984 lib_test 1 2.0 0.000 0.000 50.975 50.976 dbcsr_run_tests 3 3.0 0.000 0.001 50.974 50.975 test_multiplies_multiproc 3 4.0 0.001 0.001 39.506 39.517 dbcsr_multiply_generic 9 5.0 0.002 0.002 30.592 30.595 multiply_cannon 9 6.0 0.233 0.446 20.278 20.714 multiply_cannon_loop 9 7.0 0.003 0.004 18.571 18.626 multiply_cannon_multrec 18 8.0 9.741 9.752 17.076 17.144 dbcsr_make_random_matrix 9 4.0 7.965 7.985 11.325 11.334 dbcsr_finalize 27 5.7 0.001 0.001 7.696 7.706 dbcsr_merge_all 18 6.5 3.844 3.868 7.580 7.594 dbcsr_mm_accdrv_process 8199 9.0 1.407 1.410 7.096 7.154 dbcsr_redistribute 9 5.0 3.706 3.708 6.202 6.206 make_m2s 18 6.0 0.001 0.001 5.263 5.268 make_images 18 7.0 0.390 0.395 5.226 5.231 dbcsr_mm_accdrv_process_sort 8199 10.0 4.847 4.848 4.847 4.848 make_images_data 18 8.0 0.001 0.001 3.073 3.077 hybrid_alltoall_any 18 9.0 2.537 2.543 3.032 3.036 mp_alltoall_d11v 27 6.0 2.218 2.221 2.218 2.221 tree_to_linear_d 9 7.0 1.927 1.935 1.927 1.935 dbcsr_data_copy_aa2 18 7.5 1.667 1.669 1.667 1.669 dbcsr_data_release 507 7.7 1.473 1.475 1.473 1.475 dbcsr_data_new 354 7.4 1.224 1.388 1.224 1.388 dbcsr_checksum 6 5.0 1.160 1.162 1.171 1.171 mp_waitall_1 252 9.4 1.008 1.024 1.008 1.024 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=50.984, 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=20.881, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.741, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.965, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.847, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.844, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.706, 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 0.044 0.048 215.615 215.616 qs_mol_dyn_low 1 2.0 0.004 0.005 213.952 213.988 qs_forces 6 3.8 0.001 0.001 132.270 132.270 qs_energies 6 4.8 0.001 0.001 124.679 124.679 scf_env_do_scf 6 5.8 0.000 0.000 117.395 117.395 scf_env_do_scf_inner_loop 113 6.2 0.006 0.008 110.037 110.037 velocity_verlet 5 3.0 0.003 0.004 104.518 104.574 rebuild_ks_matrix 119 8.1 0.001 0.001 90.787 90.789 qs_ks_build_kohn_sham_matrix 119 9.1 0.022 0.023 90.787 90.788 qs_ks_update_qs_env 119 7.3 0.001 0.001 85.631 85.632 fft_wrap_pw1pw2 2059 12.4 0.046 0.046 71.404 71.434 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 68.452 68.473 qs_vxc_create 119 10.1 0.002 0.002 57.413 57.415 xc_vxc_pw_create 119 11.1 1.596 1.599 57.411 57.413 qmmm_el_coupling 6 3.8 0.000 0.000 43.518 43.536 qmmm_elec_with_gaussian 6 4.8 0.040 0.040 43.512 43.530 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 41.566 41.835 xc_pw_derive 714 13.1 0.010 0.010 39.965 39.971 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.729 10.771 38.361 38.390 qmmm_elec_gaussian_low_G 6 6.8 36.202 36.586 36.202 36.586 qmmm_forces 6 3.8 0.002 0.002 35.245 35.245 qmmm_forces_with_gaussian 6 4.8 0.049 0.050 34.579 34.725 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 32.983 33.109 pw_gpu_r3dc1d_3d_ps 964 14.0 9.793 9.849 32.985 32.986 xc_rho_set_and_dset_create 119 12.1 2.556 2.560 28.722 28.723 qmmm_forces_gaussian_low_G 6 6.8 27.243 27.381 27.243 27.381 xc_pw_divergence 119 12.1 0.006 0.006 26.671 26.681 qs_rho_update_rho_low 119 7.3 0.001 0.001 23.975 24.212 calculate_rho_elec 119 8.3 1.149 1.150 23.974 24.211 mp_alltoall_z22v 2059 16.4 18.435 18.582 18.435 18.582 density_rs2pw 119 9.3 0.009 0.009 17.612 17.830 sum_up_and_integrate 119 10.1 0.005 0.005 16.561 16.565 integrate_v_rspace 119 11.1 0.022 0.022 16.361 16.365 x_to_yz 1095 15.8 2.395 2.405 12.445 12.506 dbcsr_multiply_generic 2598 12.3 0.106 0.108 11.635 11.819 potential_pw2rs 119 12.1 0.034 0.034 10.616 10.618 yz_to_x 964 15.0 1.825 1.831 10.210 10.280 multiply_cannon 2598 13.3 0.241 0.244 9.905 10.183 multiply_cannon_loop 2598 14.3 0.266 0.268 9.386 9.660 qs_ks_ddapc 119 10.1 0.002 0.003 9.497 9.522 pw_gpu_sf 1095 15.8 8.446 8.447 8.446 8.447 pw_gpu_fg 964 15.0 7.952 7.964 7.952 7.964 init_scf_loop 6 6.8 0.000 0.000 7.354 7.354 qs_scf_new_mos 113 7.2 0.001 0.001 7.302 7.302 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.301 7.301 ot_scf_mini 113 9.2 0.002 0.002 7.009 7.010 multiply_cannon_multrec 5196 15.3 3.213 3.263 6.879 6.916 pw_gpu_ffc 1095 15.8 6.723 6.733 6.723 6.733 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.740 5.752 qmmm_forces_with_gaussian_LG 6 7.8 5.740 5.752 5.740 5.752 grid_integrate_task_list 119 12.1 5.722 5.724 5.722 5.724 xc_functional_eval 238 13.1 0.003 0.003 5.475 5.482 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 5.364 5.479 qmmm_elec_with_gaussian_LG 6 7.8 5.364 5.479 5.364 5.479 grid_collocate_task_list 119 9.3 5.172 5.188 5.172 5.188 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.188 5.188 pw_gpu_cff 964 15.0 4.960 4.961 4.960 4.961 pw_poisson_solve 125 9.9 0.004 0.004 4.844 4.849 ot_mini 113 10.2 0.001 0.001 4.838 4.839 init_scf_run 6 5.8 0.000 0.000 4.832 4.832 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.832 4.832 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=215.615, 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=113.21300000000002, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=36.202, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=27.243, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.435, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.729, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.793, yerr=0.0 Summary: Performance test took 43 minutes. Status: OK ---> Removed intermediate container 24d10044e74d ---> 1484406f05fa Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 509468b422e8 ---> Removed intermediate container 509468b422e8 ---> 91951dbfa69e Step 47/47 : ENTRYPOINT [] ---> Running in d6f361cd58b0 ---> Removed intermediate container d6f361cd58b0 ---> 1750af6dcc0b [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 1750af6dcc0b 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: 2026-08-31 07:12:53+00:00