StartDate: 2026-09-14 06:43:03+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 5c1df3d6c94136b9499f179b6abaf0f2fbcaed86 CommitTime: 2026-09-14 09:39:01 +0800 CommitAuthor: SY Wang CommitSubject: Update draft changelog (#6010) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=5c1df3d6c94136b9499f179b6abaf0f2fbcaed86 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 428.3MB 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 15a17189b2df: Waiting 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 32f112e3802c: Download complete 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 ---> 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 ---> 2e2c5a8f2f80 Step 35/47 : COPY ./data ./data ---> 6c17b604acfe Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> 8d166c320738 Step 37/47 : COPY ./cmake ./cmake ---> 4cbb4994022d Step 38/47 : COPY ./CMakeLists.txt . ---> 4b7936717ffe Step 39/47 : COPY ./CMakePresets.json . ---> 2e1726b299f2 Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> dc1182e3ddf0 Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 9ca5a4360ff2 ==================== 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 (13.6s) -- Generating done (0.7s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 9ca5a4360ff2 ---> d78cc9839252 Step 42/47 : COPY ./benchmarks ./benchmarks ---> 0ae2a20510dc Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> 940c0217f612 Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> efbbae6ab382 Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in e08ac32db73d ============== 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 86 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 0.031 0.031 104.502 104.502 qs_mol_dyn_low 1 2.0 0.005 0.005 104.046 104.049 qs_forces 11 3.9 0.002 0.002 103.993 103.993 qs_energies 11 4.9 0.001 0.001 92.404 92.404 scf_env_do_scf 11 5.9 0.001 0.001 76.492 76.492 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 65.290 65.290 velocity_verlet 10 3.0 0.002 0.002 64.589 64.608 rebuild_ks_matrix 119 8.3 0.001 0.001 27.977 27.984 qs_ks_build_kohn_sham_matrix 119 9.3 0.022 0.022 27.977 27.983 dbcsr_multiply_generic 2286 12.5 0.153 0.154 26.661 26.711 qs_ks_update_qs_env 119 7.6 0.001 0.001 25.936 25.942 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.488 22.492 calculate_rho_elec 119 8.7 0.915 0.922 22.487 22.491 qs_scf_new_mos 108 7.5 0.001 0.001 22.008 22.008 qs_scf_loop_do_ot 108 8.5 0.001 0.001 22.007 22.007 ot_scf_mini 108 9.5 0.003 0.003 19.955 19.960 fft_wrap_pw1pw2 1201 11.6 0.023 0.023 17.330 17.370 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.908 14.939 sum_up_and_integrate 119 10.3 0.004 0.005 14.639 14.672 integrate_v_rspace 119 11.3 0.364 0.366 14.538 14.572 multiply_cannon 2286 13.5 0.344 0.348 13.346 13.365 multiply_cannon_loop 2286 14.5 0.279 0.281 12.174 12.199 make_m2s 4572 13.5 0.047 0.048 11.569 11.582 ot_mini 108 10.5 0.001 0.001 11.486 11.490 density_rs2pw 119 9.7 0.008 0.008 11.302 11.402 make_images 4572 14.5 1.222 1.247 11.382 11.395 init_scf_loop 11 6.9 0.001 0.001 11.116 11.116 grid_collocate_task_list 119 9.7 10.236 10.315 10.236 10.315 pw_gpu_r3dc1d_3d_ps 606 13.1 2.432 2.448 8.920 8.926 pw_gpu_c1dr3d_3d_ps 595 14.2 2.310 2.331 8.381 8.415 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.250 8.384 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.126 8.126 prepare_preconditioner 11 7.9 0.000 0.000 7.660 7.660 make_preconditioner 11 8.9 0.000 0.000 7.660 7.660 grid_integrate_task_list 119 12.3 7.484 7.518 7.484 7.518 init_scf_run 11 5.9 0.000 0.000 7.095 7.095 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.094 7.094 qs_ot_get_derivative 108 11.5 0.002 0.002 7.005 7.011 hybrid_alltoall_any 4725 16.4 4.969 5.006 6.904 6.911 make_images_data 4572 15.5 0.060 0.060 6.765 6.771 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.461 6.725 potential_pw2rs 119 12.3 0.039 0.039 6.690 6.691 multiply_cannon_multrec 4572 15.5 2.140 2.179 6.588 6.616 mp_alltoall_z22v 1201 15.6 4.466 4.506 4.466 4.506 ot_diis_step 108 11.5 0.006 0.006 4.455 4.455 build_core_ppl_forces 11 5.9 4.151 4.258 4.151 4.258 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.176 4.236 wfi_extrapolate 11 7.9 0.001 0.001 4.161 4.161 dbcsr_mm_accdrv_process 9594 16.2 1.112 1.250 4.037 4.039 mp_waitall_1 64495 16.9 3.893 3.949 3.893 3.949 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.869 3.871 apply_single 119 13.6 0.001 0.001 3.869 3.870 dbcsr_complete_redistribute 329 12.2 1.279 1.336 3.450 3.725 qs_ot_get_p 119 10.4 0.002 0.002 3.663 3.666 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.524 3.572 calculate_dm_sparse 119 9.5 0.001 0.001 3.506 3.512 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.195 3.196 multiply_cannon_sync_h2d 4572 15.5 3.096 3.163 3.096 3.163 transfer_rs2pw 487 10.6 0.009 0.009 2.773 2.917 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.861 2.863 yz_to_x 606 14.1 0.472 0.477 2.755 2.776 pw_poisson_solve 119 10.3 0.003 0.003 2.758 2.759 qs_create_task_list 11 7.9 0.000 0.000 2.615 2.728 generate_qs_task_list 11 8.9 1.214 1.232 2.615 2.728 x_to_yz 595 15.2 0.502 0.506 2.685 2.696 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.665 2.674 transfer_rs2pw_140 130 11.5 1.649 1.661 2.320 2.475 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.467 2.471 calculate_first_density_matrix 1 7.0 0.000 0.000 2.465 2.465 cp_fm_cholesky_invert 11 10.9 2.429 2.429 2.429 2.429 jit_kernel_multiply 10 15.5 2.287 2.424 2.287 2.424 qs_ot_p2m_diag 50 11.0 0.089 0.090 2.380 2.381 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.320 2.323 pw_gpu_fg 606 14.1 2.317 2.319 2.317 2.319 build_core_ppl 11 7.9 2.133 2.166 2.133 2.166 dbcsr_special_finalize 6858 15.5 0.042 0.042 2.135 2.149 build_overlap_matrix_low 22 6.9 1.980 1.995 2.078 2.094 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=104.502, 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=73.196, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.236, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.484, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.969, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.466, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.151, 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 0.030 0.031 96.087 96.087 qs_mol_dyn_low 1 2.0 0.005 0.005 95.618 95.621 qs_forces 11 3.9 0.002 0.002 95.568 95.569 qs_energies 11 4.9 0.001 0.001 83.938 83.938 scf_env_do_scf 11 5.9 0.001 0.001 67.242 67.242 velocity_verlet 10 3.0 0.001 0.002 60.381 60.398 scf_env_do_scf_inner_loop 96 6.5 0.006 0.008 55.933 55.933 rebuild_ks_matrix 107 8.3 0.001 0.001 25.639 25.640 qs_ks_build_kohn_sham_matrix 107 9.3 0.020 0.020 25.638 25.639 dbcsr_multiply_generic 1966 12.4 0.136 0.137 23.901 23.935 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.477 23.479 qs_scf_new_mos 96 7.5 0.001 0.001 19.342 19.349 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.342 19.349 qs_rho_update_rho_low 107 7.7 0.001 0.001 18.067 18.075 calculate_rho_elec 107 8.7 0.829 0.832 18.066 18.075 ot_scf_mini 96 9.5 0.003 0.003 17.548 17.549 fft_wrap_pw1pw2 1081 11.6 0.021 0.022 15.707 15.730 sum_up_and_integrate 107 10.3 0.004 0.004 13.671 13.700 integrate_v_rspace 107 11.3 0.329 0.330 13.577 13.606 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.473 13.501 multiply_cannon 1966 13.4 0.309 0.311 12.048 12.053 init_scf_loop 11 6.9 0.000 0.000 11.225 11.226 multiply_cannon_loop 1966 14.4 0.241 0.245 11.053 11.066 density_rs2pw 107 9.7 0.008 0.008 10.243 10.351 make_m2s 3932 13.4 0.042 0.043 10.292 10.297 ot_mini 96 10.5 0.001 0.001 10.177 10.178 make_images 3932 14.4 1.088 1.099 10.125 10.131 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 9.146 9.146 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.250 8.420 pw_gpu_r3dc1d_3d_ps 546 13.1 2.211 2.223 8.093 8.115 prepare_preconditioner 11 7.9 0.000 0.000 7.797 7.812 make_preconditioner 11 8.9 0.000 0.000 7.797 7.812 pw_gpu_c1dr3d_3d_ps 535 14.2 2.083 2.100 7.587 7.630 grid_integrate_task_list 107 12.3 7.211 7.239 7.211 7.239 grid_collocate_task_list 107 9.7 6.968 7.059 6.968 7.059 init_scf_run 11 5.9 0.000 0.000 6.870 6.870 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.869 6.869 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.608 6.867 qs_ot_get_derivative 96 11.5 0.002 0.002 6.272 6.272 hybrid_alltoall_any 4079 16.3 4.453 4.456 6.162 6.216 multiply_cannon_multrec 3932 15.4 1.852 1.860 6.132 6.143 potential_pw2rs 107 12.3 0.034 0.034 6.037 6.037 make_images_data 3932 15.4 0.052 0.052 5.991 6.009 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.529 4.677 build_core_ppl_forces 11 5.9 4.158 4.263 4.158 4.263 build_core_hamiltonian_matrix 11 6.9 0.001 0.002 4.188 4.261 mp_alltoall_z22v 1081 15.6 4.011 4.018 4.011 4.018 dbcsr_mm_accdrv_process 8450 16.1 0.463 0.623 3.921 3.924 wfi_extrapolate 11 7.9 0.001 0.001 3.903 3.903 ot_diis_step 96 11.5 0.005 0.005 3.882 3.882 dbcsr_complete_redistribute 317 12.2 1.270 1.339 3.566 3.814 qs_create_task_list 11 7.9 0.000 0.000 3.606 3.680 generate_qs_task_list 11 8.9 1.540 1.555 3.606 3.680 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.444 3.444 apply_single 107 13.6 0.001 0.001 3.443 3.443 mp_waitall_1 55487 16.8 3.380 3.386 3.380 3.386 calculate_dm_sparse 107 9.5 0.001 0.001 3.250 3.260 qs_ot_get_p 107 10.4 0.001 0.001 3.231 3.233 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.202 3.202 jit_kernel_multiply 13 15.9 2.888 3.044 2.888 3.044 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.838 2.839 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.809 2.817 multiply_cannon_sync_h2d 3932 15.4 2.745 2.775 2.745 2.775 transfer_rs2pw 439 10.6 0.008 0.008 2.543 2.719 pw_poisson_solve 107 10.3 0.003 0.003 2.505 2.512 calculate_first_density_matrix 1 7.0 0.000 0.000 2.492 2.492 yz_to_x 546 14.1 0.431 0.432 2.473 2.476 cp_fm_cholesky_invert 11 10.9 2.437 2.437 2.437 2.437 x_to_yz 535 15.2 0.455 0.456 2.425 2.431 transfer_rs2pw_140 118 11.5 1.495 1.505 2.138 2.322 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.303 2.303 transfer_dbcsr_to_fm 11 10.9 0.001 0.002 2.220 2.227 build_core_ppl 11 7.9 2.165 2.213 2.165 2.213 qs_ot_p2m_diag 44 11.0 0.079 0.080 2.128 2.129 pw_gpu_fg 546 14.1 2.084 2.117 2.084 2.117 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.096 2.097 build_overlap_matrix_low 22 6.9 1.939 1.964 2.036 2.061 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.771 2.034 build_kinetic_matrix_low 22 6.9 1.872 1.895 1.974 1.998 dbcsr_special_finalize 5898 15.4 0.037 0.037 1.938 1.949 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=96.087, 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=69.286, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.211, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.968, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.453, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.158, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.011, 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 0.046 0.047 247.597 247.597 qs_mol_dyn_low 1 2.0 0.005 0.005 246.835 246.838 qs_forces 11 3.9 0.002 0.002 246.781 246.781 qs_energies 11 4.9 0.001 0.001 214.289 214.289 velocity_verlet 10 3.0 0.001 0.002 194.353 194.373 scf_env_do_scf 11 5.9 0.001 0.002 192.708 192.709 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 168.017 168.017 rebuild_ks_matrix 117 8.5 0.001 0.001 127.374 127.377 qs_ks_build_kohn_sham_matrix 117 9.5 0.022 0.022 127.373 127.376 qs_ks_update_qs_env 120 7.8 0.001 0.001 113.442 113.443 fft_wrap_pw1pw2 2000 12.9 0.045 0.045 71.599 71.716 qs_vxc_create 117 10.5 0.002 0.002 67.931 67.938 xc_vxc_pw_create 117 11.5 1.518 1.545 67.929 67.935 fft_wrap_pw1pw2_200 1298 14.3 0.009 0.009 67.853 67.893 qs_rho_update_rho_low 117 7.9 0.001 0.001 62.191 62.198 calculate_rho_elec 117 8.9 1.273 1.279 62.191 62.197 sum_up_and_integrate 117 10.5 0.005 0.005 44.847 44.875 integrate_v_rspace 117 11.5 0.223 0.223 44.656 44.685 grid_collocate_task_list 117 9.9 41.948 42.091 41.948 42.091 xc_pw_derive 702 13.5 0.010 0.010 39.698 39.789 xc_rho_set_and_dset_create 117 12.5 0.949 0.958 39.637 39.780 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.909 10.922 38.337 38.397 pw_gpu_r3dc1d_3d_ps 947 14.5 9.859 9.980 33.204 33.262 grid_integrate_task_list 117 12.5 33.177 33.215 33.177 33.215 xc_pw_divergence 117 12.5 0.005 0.005 26.353 26.468 init_scf_loop 14 6.8 0.001 0.001 24.626 24.627 mp_alltoall_z22v 2000 16.9 19.621 19.960 19.621 19.960 density_rs2pw 117 9.9 0.009 0.009 18.931 19.069 dbcsr_multiply_generic 2035 12.5 0.145 0.145 18.470 18.518 xc_functional_eval 117 13.5 0.002 0.002 18.062 18.194 pbe_lda_eval 117 14.5 18.060 18.193 18.060 18.193 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 17.495 17.752 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.731 14.731 qs_scf_new_mos 106 7.8 0.001 0.001 13.716 13.717 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.715 13.717 x_to_yz 1053 16.2 2.471 2.473 12.912 13.011 ot_scf_mini 106 9.8 0.003 0.003 12.291 12.293 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.949 11.949 potential_pw2rs 117 12.5 0.059 0.060 11.255 11.264 yz_to_x 947 15.5 1.793 1.797 10.973 11.214 multiply_cannon 2035 13.5 0.311 0.320 9.306 9.329 init_scf_run 11 5.9 0.000 0.000 9.137 9.137 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.136 9.136 build_core_ppl_forces 11 5.9 8.837 9.067 8.837 9.067 prepare_preconditioner 14 7.8 0.000 0.000 8.736 8.739 make_preconditioner 14 8.8 0.000 0.000 8.736 8.739 pw_gpu_sf 1053 16.2 8.405 8.412 8.405 8.412 multiply_cannon_loop 2035 14.5 0.248 0.250 8.251 8.255 pw_gpu_fg 947 15.5 7.784 7.895 7.784 7.895 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.634 7.778 make_m2s 4070 13.5 0.045 0.046 7.628 7.636 make_images 4070 14.5 1.028 1.029 7.441 7.451 ot_mini 106 10.8 0.001 0.001 7.427 7.428 wfi_extrapolate 11 7.9 0.001 0.002 7.107 7.107 pw_gpu_ffc 1053 16.2 6.094 6.113 6.094 6.113 build_overlap_matrix_low 22 6.9 5.615 5.632 5.695 5.714 build_kinetic_matrix_low 22 6.9 5.327 5.339 5.418 5.431 transfer_rs2pw 479 10.8 0.009 0.009 4.527 4.824 pw_poisson_solve 117 10.5 0.003 0.003 4.755 4.757 qs_ot_get_derivative 106 11.8 0.002 0.002 4.603 4.605 pw_gpu_cff 947 15.5 4.524 4.572 4.524 4.572 make_full_single_inverse 14 9.8 0.002 0.002 4.374 4.376 multiply_cannon_multrec 4070 15.5 1.792 1.794 4.356 4.362 transfer_rs2pw_200 128 11.7 2.668 2.699 3.789 4.086 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.944 4.064 pw_derive 1053 13.8 4.026 4.035 4.026 4.035 make_images_data 4070 15.5 0.054 0.055 3.996 3.999 hybrid_alltoall_any 4213 16.4 2.764 2.789 3.981 3.985 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.602 3.755 build_core_ppl 11 7.9 3.470 3.588 3.470 3.588 mp_waitall_1 57459 16.9 3.496 3.497 3.496 3.497 transfer_pw2rs 479 13.4 0.006 0.006 3.147 3.148 ot_diis_step 106 11.8 0.005 0.005 2.803 2.803 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.711 2.779 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.739 2.739 dbcsr_sym_matrix_vector_mult 1269 12.5 0.037 0.037 2.696 2.698 pw_copy 1755 13.0 2.673 2.675 2.673 2.675 qs_create_task_list 11 7.9 0.000 0.000 2.518 2.545 generate_qs_task_list 11 8.9 1.417 1.429 2.518 2.545 gev_build_subspace 23 11.5 0.011 0.011 2.526 2.526 transfer_pw2rs_200 128 14.1 1.617 1.626 2.518 2.519 dbcsr_complete_redistribute 323 11.8 0.926 0.945 2.233 2.396 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.393 2.395 apply_single 120 13.8 0.001 0.001 2.393 2.395 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.315 2.320 2.321 2.326 dbcsr_mm_accdrv_process 9388 16.2 0.469 0.613 2.289 2.296 calculate_dm_sparse 117 9.7 0.001 0.001 2.162 2.166 pw_poisson_set 118 11.5 0.004 0.005 2.110 2.112 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.042 2.045 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 2.001 2.003 pw_integral_ab_c1d_c1d_gs 117 11.5 1.868 1.876 1.898 1.899 multiply_cannon_sync_h2d 4070 15.5 1.765 1.811 1.765 1.811 qs_ot_get_p 120 10.5 0.001 0.001 1.775 1.781 mp_sendrecv_dv 479 12.8 1.351 1.620 1.351 1.620 pw_axpy 1170 12.0 1.574 1.583 1.574 1.583 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.510 1.535 calculate_rho_core 11 7.9 0.166 0.167 1.370 1.516 dbcsr_special_finalize 6105 15.5 0.034 0.036 1.501 1.506 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.502 1.506 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.335 1.483 jit_kernel_multiply 13 15.1 1.291 1.444 1.291 1.444 cp_fm_cholesky_invert 14 10.8 1.405 1.405 1.405 1.405 dbcsr_merge_single_wm 4070 16.5 0.133 0.137 1.389 1.395 multiply_cannon_metrocomm1 4070 15.5 0.012 0.012 1.285 1.319 dbcsr_dot 1125 12.2 1.194 1.195 1.271 1.273 calculate_first_density_matrix 1 7.0 0.000 0.000 1.219 1.219 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 1.009 1.030 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.977 0.978 dbcsr_sort_data 4070 17.5 0.975 0.976 0.975 0.976 dbcsr_finalize 4628 13.9 0.061 0.061 0.947 0.963 mp_sum_d 3821 11.6 0.555 0.918 0.555 0.918 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.759 0.911 qs_ot_p2m_diag 19 11.0 0.038 0.039 0.855 0.855 dbcsr_merge_all 4098 15.1 0.186 0.189 0.837 0.854 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.828 0.828 build_core_ppnl_forces 11 5.9 0.808 0.821 0.808 0.821 dbcsr_copy 7812 13.3 0.199 0.200 0.809 0.812 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.797 0.799 calculate_ptrace_kp 234 9.5 0.001 0.001 0.796 0.798 mp_alltoall_d11v 1899 13.8 0.784 0.794 0.784 0.794 grid_create_task_list 11 9.9 0.770 0.775 0.770 0.775 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.721 0.735 cp_fm_cholesky_decompose 28 10.5 0.713 0.734 0.713 0.734 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.724 0.725 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.689 0.689 cp_fm_diag_elpa_base 19 14.0 0.679 0.681 0.688 0.689 qs_init_subsys 1 2.0 0.001 0.001 0.675 0.675 qs_env_setup 1 3.0 0.000 0.000 0.666 0.668 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.666 0.667 pw_env_rebuild 1 5.0 0.000 0.000 0.666 0.667 cp_fm_uplo_to_full 47 13.4 0.507 0.664 0.507 0.664 make_images_pack 4070 15.5 0.642 0.646 0.656 0.660 pw_grid_setup 4 6.0 0.000 0.000 0.639 0.640 pw_grid_setup_internal 4 7.0 0.007 0.007 0.628 0.629 calculate_ecore_overlap 22 5.9 0.001 0.001 0.296 0.580 transfer_rs2pw_70 117 11.9 0.393 0.396 0.572 0.573 make_basis_sm 14 9.3 0.001 0.001 0.569 0.570 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.567 0.568 dbcsr_copy_into_existing 22 7.9 0.554 0.556 0.554 0.557 acc_transpose_blocks 4070 15.5 0.023 0.023 0.544 0.546 pw_zero 585 13.0 0.529 0.532 0.529 0.532 dbcsr_mm_accdrv_process_sort 9388 17.2 0.529 0.529 0.529 0.529 pw_grid_sort 4 8.0 0.370 0.377 0.503 0.511 transfer_pw2rs_70 117 14.5 0.317 0.318 0.488 0.489 dbcsr_sort_indices 10929 16.5 0.443 0.446 0.443 0.446 parallel_gemm_fm_cosma 96 8.9 0.412 0.412 0.412 0.412 compute_matrix_w 11 5.9 0.000 0.000 0.407 0.408 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.407 0.408 reorthogonalize_vectors 10 9.0 0.000 0.000 0.403 0.404 dbcsr_data_copy_aa2 2343 15.5 0.398 0.402 0.398 0.402 ot_scf_init 14 7.8 0.002 0.002 0.387 0.388 mp_sum_l 6134 13.5 0.348 0.386 0.348 0.386 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.228 0.228 0.348 0.349 mp_alltoall_i22 633 13.6 0.208 0.349 0.208 0.349 dbcsr_desymmetrize_deep 143 11.8 0.090 0.090 0.338 0.341 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.333 0.336 dbcsr_add_d 1795 13.1 0.003 0.003 0.326 0.326 dbcsr_add_anytype 1795 14.1 0.173 0.176 0.323 0.323 distribute_tasks 11 9.9 0.315 0.319 0.315 0.319 setup_rec_index_2d 4070 14.5 0.312 0.317 0.312 0.317 pw_scale 468 12.0 0.293 0.296 0.293 0.296 integrate_v_core_rspace 11 7.9 0.069 0.070 0.292 0.295 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.275 0.275 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.269 0.273 dbcsr_mm_multrec_finalize 2035 17.5 0.021 0.021 0.270 0.271 acc_transpose_blocks_kernels 4070 16.5 0.052 0.053 0.250 0.255 dbcsr_make_untransposed_blocks 2481 13.4 0.239 0.240 0.251 0.252 pw_multiply_with 117 11.5 0.251 0.251 0.251 0.251 acc_transpose_blocks_sync 12210 16.5 0.246 0.249 0.246 0.249 dbcsr_mm_sched_finalize 2035 18.5 0.244 0.245 0.248 0.249 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=247.597, 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=123.882, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=41.948, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.177, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.621, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=18.06, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.909, 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 0.200 0.205 1028.721 1028.721 qs_mol_dyn_low 1 2.0 0.004 0.004 1026.378 1026.381 qs_forces 11 3.9 0.002 0.002 1026.326 1026.326 qs_energies 11 4.9 0.001 0.001 923.467 923.467 scf_env_do_scf 11 5.9 0.001 0.001 884.271 884.272 velocity_verlet 10 3.0 0.002 0.002 818.181 818.200 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 794.264 794.264 rebuild_ks_matrix 117 8.5 0.001 0.001 739.930 739.930 qs_ks_build_kohn_sham_matrix 117 9.5 0.023 0.023 739.929 739.929 qs_ks_update_qs_env 119 7.8 0.001 0.001 652.011 652.014 qs_vxc_create 117 10.5 0.003 0.003 495.395 495.395 xc_vxc_pw_create 117 11.5 4.763 4.768 495.392 495.393 fft_wrap_pw1pw2 3053 12.6 0.071 0.073 442.680 443.520 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 424.324 425.070 xc_rho_set_and_dset_create 117 12.5 6.116 6.128 364.487 365.476 xc_functional_eval 234 13.5 0.004 0.004 259.897 260.871 libxc_spin_unpolarized_eval 234 14.5 259.887 260.861 259.893 260.867 qs_rho_update_rho_low 117 7.9 0.001 0.001 231.030 231.039 calculate_rho_elec 234 8.9 6.997 7.010 231.028 231.037 pw_gpu_r3dc1d_3d_ps 1532 14.1 125.208 125.706 221.034 221.887 pw_gpu_c1dr3d_3d_ps 1521 15.1 123.505 124.047 221.555 221.570 xc_pw_derive 702 13.5 0.011 0.011 189.670 190.512 sum_up_and_integrate 117 10.5 0.007 0.007 190.059 190.224 integrate_v_rspace 234 11.5 0.445 0.448 189.215 189.379 density_rs2pw 234 9.9 0.021 0.021 169.186 169.495 xc_pw_divergence 117 12.5 0.006 0.006 124.740 125.576 potential_pw2rs 234 12.5 0.290 0.293 99.518 99.576 init_scf_loop 13 6.8 0.001 0.001 89.941 89.942 grid_integrate_task_list 234 12.5 89.250 89.470 89.250 89.470 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 88.696 88.697 mp_alltoall_z22v 3053 16.6 76.447 78.545 76.447 78.545 grid_collocate_task_list 234 9.9 54.608 54.968 54.608 54.968 yz_to_x 1532 15.1 7.635 7.635 46.924 48.422 x_to_yz 1521 16.1 9.082 9.090 46.241 46.832 transfer_rs2pw 947 10.9 0.020 0.020 36.595 37.051 transfer_rs2pw_400 245 11.8 25.526 25.914 31.855 32.254 pw_gpu_fg 1532 15.1 31.557 31.688 31.557 31.688 pw_gpu_sf 1521 16.1 31.303 31.358 31.303 31.358 transfer_pw2rs 947 13.5 0.016 0.016 30.073 30.079 transfer_pw2rs_400 245 14.3 20.953 21.212 26.687 26.712 init_scf_run 11 5.9 0.000 0.000 24.862 24.862 scf_env_initial_rho_setup 11 6.9 0.000 0.001 24.861 24.861 wfi_extrapolate 11 7.9 0.002 0.002 21.164 21.164 pw_gpu_ffc 1521 16.1 20.479 20.488 20.479 20.488 dbcsr_multiply_generic 2100 12.6 0.147 0.148 18.885 19.057 pw_poisson_solve 117 10.5 0.003 0.003 17.647 17.660 pw_gpu_cff 1532 15.1 17.189 17.206 17.189 17.206 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.441 14.468 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 13.941 14.152 qs_scf_new_mos 106 7.8 0.001 0.001 13.978 13.979 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.977 13.978 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.833 13.833 ot_scf_mini 106 9.8 0.003 0.003 12.527 12.527 pw_derive 1053 13.8 12.087 12.105 12.087 12.105 mp_waitall_1 59747 17.0 9.339 9.657 9.339 9.657 multiply_cannon 2100 13.6 0.304 0.308 9.389 9.395 pw_copy 2223 13.1 9.095 9.099 9.095 9.099 pw_integral_ab_c1d_c1d_gs 117 11.5 8.087 8.215 8.577 8.589 mp_sendrecv_dv 947 12.9 7.642 8.500 7.642 8.500 prepare_preconditioner 13 7.8 0.000 0.000 8.469 8.470 make_preconditioner 13 8.8 0.000 0.000 8.468 8.470 multiply_cannon_loop 2100 14.6 0.259 0.261 8.340 8.343 make_m2s 4200 13.6 0.045 0.045 7.591 7.604 ot_mini 106 10.8 0.001 0.001 7.557 7.558 make_images 4200 14.6 1.023 1.024 7.404 7.419 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.150 7.166 pw_poisson_set 118 11.5 0.006 0.006 6.715 6.728 build_core_ppl_forces 11 5.9 6.444 6.625 6.444 6.625 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.303 6.394 pw_axpy 1638 11.7 5.899 5.907 5.899 5.907 calculate_rho_core 11 7.9 0.451 0.453 5.117 5.211 build_overlap_matrix_low 22 6.9 4.798 4.818 4.872 4.891 qs_ot_get_derivative 106 11.8 0.002 0.002 4.730 4.731 build_kinetic_matrix_low 22 6.9 4.622 4.637 4.706 4.721 multiply_cannon_multrec 4200 15.6 1.812 1.816 4.390 4.416 make_full_single_inverse 13 9.8 0.002 0.002 4.122 4.122 transfer_rs2pw_140 234 11.9 2.942 2.951 4.008 4.079 hybrid_alltoall_any 4338 16.5 2.737 2.762 3.992 4.013 make_images_data 4200 15.6 0.056 0.057 3.964 3.973 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.598 3.738 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.914 2.935 ot_diis_step 106 11.8 0.005 0.005 2.804 2.804 build_core_ppl 11 7.9 2.674 2.752 2.674 2.752 transfer_pw2rs_140 234 14.5 1.717 1.724 2.733 2.749 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.604 2.605 dbcsr_sym_matrix_vector_mult 1206 12.5 0.035 0.035 2.565 2.566 dbcsr_complete_redistribute 312 11.8 0.965 0.994 2.266 2.419 gev_build_subspace 22 11.5 0.010 0.011 2.404 2.404 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.372 2.375 apply_single 119 13.8 0.001 0.001 2.372 2.375 dbcsr_mm_accdrv_process 9484 16.3 0.627 0.923 2.305 2.328 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.194 2.216 2.199 2.222 mp_sum_d 3883 11.6 1.569 2.186 1.569 2.186 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.181 2.181 calculate_dm_sparse 117 9.7 0.001 0.001 2.175 2.175 pw_zero 702 12.6 2.150 2.160 2.150 2.160 qs_init_subsys 1 2.0 0.001 0.001 2.046 2.046 qs_env_setup 1 3.0 0.000 0.000 2.038 2.039 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.037 2.038 pw_env_rebuild 1 5.0 0.000 0.000 2.037 2.038 pw_grid_setup 4 6.0 0.000 0.000 1.972 1.973 pw_grid_setup_internal 4 7.0 0.019 0.020 1.939 1.940 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.923 1.924 qs_create_task_list 11 7.9 0.000 0.000 1.812 1.887 generate_qs_task_list 11 8.9 0.943 0.948 1.812 1.887 qs_ot_get_p 119 10.6 0.001 0.001 1.853 1.854 multiply_cannon_sync_h2d 4200 15.6 1.802 1.815 1.802 1.815 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.691 1.710 pw_grid_sort 4 8.0 1.174 1.178 1.596 1.600 dbcsr_special_finalize 6300 15.6 0.035 0.036 1.492 1.495 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.307 1.447 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.439 1.440 jit_kernel_multiply 13 15.2 1.139 1.415 1.139 1.415 dbcsr_merge_single_wm 4200 16.6 0.133 0.135 1.377 1.380 integrate_v_core_rspace 11 7.9 0.158 0.160 1.342 1.344 multiply_cannon_metrocomm1 4200 15.6 0.012 0.012 1.286 1.328 cp_fm_cholesky_invert 13 10.8 1.289 1.289 1.289 1.289 dbcsr_dot 1134 12.2 1.181 1.181 1.256 1.260 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.202 1.217 calculate_first_density_matrix 1 7.0 0.000 0.000 1.179 1.180 pw_scale 585 11.9 1.095 1.097 1.095 1.097 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1028.721, 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=354.424, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=259.887, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=125.208, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=123.505, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=89.25, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=76.447, yerr=0.0 Running ZnO.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/ZnO_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 0.031 978.447 978.447 qs_energies 1 2.0 0.001 0.001 977.010 977.031 scf_env_do_scf 1 3.0 0.000 0.000 944.064 944.064 scf_env_do_scf_inner_loop 10 4.0 0.004 0.005 944.063 944.063 qs_scf_new_mos_kp 10 5.0 0.000 0.000 941.303 941.370 do_general_diag_kp 10 6.0 0.327 0.333 941.303 941.370 kpoint_operator_start 90000 7.0 0.375 0.376 647.986 648.065 kpoint_operator_launch 180000 8.0 0.579 0.593 647.557 647.633 kpoint_operator_densify 180000 9.0 1.536 1.561 612.040 613.411 rskp_transform 189000 9.7 399.792 473.643 399.792 473.643 dbcsr_desymmetrize_deep 756000 10.2 13.355 13.594 141.493 215.291 mp_alltoall_i22 1314000 11.2 100.451 185.775 100.451 185.775 kpoint_density_transform 10 7.0 0.737 0.756 137.881 137.884 dbcsr_complete_redistribute 558000 10.2 27.052 28.299 117.450 128.597 copy_dbcsr_to_fm 378000 9.7 4.175 4.235 124.996 126.327 cp_cfm_geeig 45000 7.0 0.436 0.444 101.193 101.506 cp_cfm_heevd 45000 8.0 0.085 0.087 76.632 76.753 cp_cfm_heevd_base 45000 9.0 76.547 76.670 76.547 76.670 transform_dmat 90000 8.0 61.645 73.060 61.645 73.060 copy_fm_to_dbcsr 180000 8.0 1.072 1.074 50.417 62.126 cp_fm_start_copy_general 558000 8.5 20.069 22.553 56.466 57.982 kpoint_density_matrices 10 7.0 0.474 0.477 37.297 37.301 parallel_gemm_fm_cosma 180000 8.0 36.642 36.655 36.642 36.655 wfs_update 1 3.0 0.185 0.188 31.884 31.905 dbcsr_finalize 1321252 11.2 5.554 5.574 30.813 31.216 mp_alltoall_d11v 3942000 11.8 29.391 30.389 29.391 30.389 mp_bcast_iv 2232001 9.5 13.553 25.048 13.553 25.048 hybrid_alltoall_any 756000 11.2 2.698 2.727 19.324 20.139 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="ZnO", label="ZnO", y=978.447, yerr=0.0 Plot: name="ZnO_timings_6cpu_1gpu", title="Timings of ZnO with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="rest", label="rest", y=303.37, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="rskp_transform", label="rskp_transform", y=399.792, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="mp_alltoall_i22", label="mp_alltoall_i22", y=100.451, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="cp_cfm_heevd_base", label="cp_cfm_heevd_base", y=76.547, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="transform_dmat", label="transform_dmat", y=61.645, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="parallel_gemm_fm_cosma", label="parallel_gemm_fm_cosma", y=36.642, 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 0.020 0.023 106.316 106.316 qs_energies 1 2.0 0.000 0.000 105.983 105.985 mp2_main 1 3.0 0.000 0.000 99.071 99.073 mp2_gpw_main 1 4.0 0.000 0.000 97.356 97.358 rpa_ri_compute_en 1 5.0 0.000 0.000 89.096 89.098 rpa_num_int 1 6.0 0.001 0.001 89.087 89.089 compute_mat_P_omega 1 7.0 0.001 0.002 70.683 70.686 dbt_total 2336 9.6 0.021 0.022 70.661 70.661 compute_mat_P_omega_contract 10 8.0 5.543 5.555 70.316 70.327 dbt_contract 787 11.0 0.047 0.047 46.589 46.591 dbt_tas_total 1149 12.2 0.138 0.139 36.369 36.370 dbt_tas_multiply 807 12.1 0.003 0.003 35.665 35.666 dbt_tas_dbm 807 14.1 0.006 0.006 28.054 28.054 dbm_multiply 807 16.1 26.744 27.079 26.744 27.079 dbt_copy 1107 10.7 0.066 0.067 24.398 24.678 compute_mat_P_omega_calc_M_occ 250 9.0 5.541 5.544 24.620 24.620 dbt_tas_mm_1N 524 15.1 0.003 0.003 18.214 18.605 dbt_reshape 594 11.8 6.911 6.916 16.617 16.730 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.411 15.411 compute_QP_energies 1 7.0 0.000 0.000 12.426 12.427 compute_self_energy_cubic_gw 1 8.0 0.125 0.126 12.426 12.426 dbt_tas_reserve_blocks_index 3266 14.3 0.672 0.674 10.291 10.321 dbm_reserve_blocks 3634 15.3 9.908 9.933 9.908 9.933 dbt_crop 1042 12.0 6.692 6.789 8.958 9.094 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.922 8.923 dbt_reserve_blocks_index 2347 13.0 0.313 0.317 8.672 8.911 dbt_reserve_blocks_index_array 2289 12.1 0.011 0.011 8.462 8.719 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 8.249 8.249 mp_waitall_2 2656 15.9 7.844 7.845 7.844 7.845 dbt_tas_mm_2 251 15.0 0.002 0.003 7.609 7.609 dbt_communicate_buffer 594 12.8 0.012 0.012 7.130 7.133 scf_env_do_scf 1 3.0 0.000 0.000 6.311 6.311 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.311 6.311 contract_cubic_gw 21 9.0 0.000 0.000 5.781 5.781 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.702 5.715 compute_mat_P_omega_copy_M_occ 250 9.0 0.001 0.001 5.449 5.474 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.567 4.612 dbt_tas_copy 511 11.5 2.460 2.464 4.216 4.430 multiply_cannon 30 9.1 0.009 0.011 4.371 4.413 multiply_cannon_loop 30 10.1 0.004 0.004 4.316 4.358 multiply_cannon_multrec 60 11.1 0.250 0.252 3.759 3.760 get_2c_integrals 1 6.0 0.000 0.000 3.724 3.724 qs_scf_new_mos 17 5.0 0.000 0.000 3.273 3.317 dbcsr_mm_accdrv_process 328 12.3 0.426 0.830 3.223 3.226 jit_kernel_multiply 17 11.4 2.790 3.192 2.790 3.192 compute_2c_integrals 1 7.0 0.000 0.000 2.914 2.914 trace_sigma_gw 21 9.0 0.391 0.396 2.859 2.859 mp_sync 8688 11.6 2.586 2.768 2.586 2.768 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.544 2.545 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.489 2.489 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.226 0.230 2.349 2.473 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.458 2.458 rebuild_ks_matrix 17 6.0 0.000 0.000 2.451 2.451 fill_fm_L_from_L_loc_non_block 1 8.0 0.000 0.000 2.375 2.405 convert_to_new_pgrid 2421 14.1 0.034 0.035 2.387 2.393 dbm_copy 1614 15.1 2.352 2.359 2.352 2.359 fill_fm_L_from_L_loc_non_block 1 9.0 2.277 2.307 2.277 2.307 build_3c_integrals 5 6.0 1.508 1.561 2.167 2.291 dbt_split_copyback 70 10.6 0.912 0.914 2.232 2.251 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=106.316, 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=48.217000000000006, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=26.744, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=9.908, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=7.844, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=6.911, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.692, yerr=0.0 Running RI-HFX_H2O-32.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-HFX_H2O-32_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.031 202.891 202.891 qs_forces 1 2.0 0.000 0.000 202.427 202.427 rebuild_ks_matrix 7 6.6 0.000 0.000 198.303 198.303 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 198.303 198.303 hfx_ks_matrix 7 8.6 0.000 0.000 194.230 194.230 dbt_total 849 11.0 0.009 0.009 144.034 144.034 hfx_ri_update_ks 7 9.6 0.000 0.000 107.758 107.758 hfx_ri_update_ks_Pmat 7 10.6 22.835 22.939 107.753 107.753 qs_energies 1 3.0 0.000 0.000 102.594 102.594 scf_env_do_scf 1 4.0 0.000 0.000 100.597 100.597 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 99.796 99.796 qs_ks_update_qs_env 8 6.0 0.000 0.000 98.516 98.516 hfx_ri_update_forces 1 7.0 1.104 1.108 86.469 86.470 dbt_contract 207 12.4 0.050 0.050 82.543 82.543 dbt_tas_total 369 13.4 0.079 0.080 68.602 68.602 dbt_tas_multiply 216 13.5 0.001 0.001 65.585 65.586 dbt_copy 423 11.8 0.044 0.045 56.429 56.820 scf_env_do_scf_inner_loop 6 5.0 0.000 0.000 53.935 53.935 hfx_ri_forces_Pmat_3c 1 8.0 3.768 3.801 50.967 51.022 dbt_tas_dbm 216 15.5 0.002 0.002 50.904 50.904 dbm_multiply 216 17.5 47.937 48.225 47.937 48.225 init_scf_loop 2 5.0 0.000 0.000 46.661 46.661 dbt_reshape 175 13.2 18.798 19.036 43.066 43.459 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 30.076 30.077 precalc_derivatives 1 8.0 1.933 1.946 29.015 29.016 mp_waitall_2 1022 16.5 22.798 22.892 22.798 22.892 dbt_tas_mm_2 91 16.5 0.001 0.001 20.998 20.998 dbt_communicate_buffer 175 14.2 0.005 0.005 18.507 18.607 dbt_tas_reserve_blocks_index 1323 15.4 1.719 1.738 17.969 18.120 dbm_reserve_blocks 1491 16.3 16.910 17.049 16.910 17.049 dbt_crop 372 13.7 13.049 13.105 16.853 16.864 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 16.667 16.667 dbt_tas_mm_3T 77 17.1 0.000 0.000 15.640 15.907 build_3c_derivatives 3 9.0 2.473 2.578 15.506 15.509 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 15.328 15.328 dbt_reserve_blocks_index 889 14.5 0.613 0.614 14.605 14.817 dbt_reserve_blocks_index_array 859 13.5 0.007 0.007 14.309 14.515 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 14.112 14.112 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.745 11.961 dbt_tas_copy 248 12.5 4.285 4.315 8.011 8.044 mp_sync 2901 12.8 6.798 7.015 6.798 7.015 dbt_tas_replicate 168 15.1 2.512 2.520 5.585 5.616 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.568 5.568 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.816 4.817 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.727 1.732 4.562 4.568 dbt_tas_communicate_buffer 336 16.2 0.005 0.006 4.310 4.316 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=202.891, 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=73.613, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=47.937, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=22.835, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=22.798, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=18.798, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=16.91, 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 0.012 0.013 105.319 105.319 qs_energies 1 2.0 0.000 0.000 105.129 105.129 mp2_main 1 3.0 0.000 0.000 97.818 97.818 mp2_gpw_main 1 4.0 0.001 0.001 97.395 97.395 mp2_ri_gpw_compute_in 1 5.0 0.591 0.592 52.122 52.143 mp2_ri_gpw_compute_en 1 5.0 0.097 0.098 45.211 45.230 mp2_ri_gpw_compute_in_loop 1 6.0 0.013 0.013 43.876 43.896 mp2_ri_gpw_compute_en_RI_loop 1 6.0 13.061 13.147 42.486 42.487 dbcsr_multiply_generic 2666 8.0 0.164 0.165 22.963 22.988 ao_to_mo_and_store_B_mult_1 1328 7.0 0.014 0.015 22.025 22.048 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.759 0.767 16.783 16.845 mp2_eri_3c_integrate_gpw 1328 7.0 0.018 0.018 16.111 16.154 local_gemm 1040 8.0 16.025 16.078 16.025 16.078 make_m2s 5332 9.0 0.058 0.058 12.974 13.055 make_images 5332 10.0 2.303 2.328 12.782 12.864 multiply_cannon 2666 9.0 0.420 0.421 9.297 9.407 hybrid_alltoall_any 6683 11.6 8.555 8.661 8.833 8.939 make_images_data 5332 11.0 0.072 0.074 8.744 8.849 multiply_cannon_loop 2666 10.0 0.204 0.206 8.110 8.221 integrate_v_rspace 1338 8.0 1.096 1.103 7.873 7.897 get_2c_integrals 1 6.0 0.004 0.004 7.653 7.656 fft_wrap_pw1pw2 26668 10.4 0.147 0.148 7.579 7.613 collocate_function 1328 8.0 5.180 5.211 7.132 7.183 compute_2c_integrals 1 7.0 0.007 0.008 7.064 7.066 compute_2c_integrals_loop_lm 1 8.0 0.014 0.023 6.871 6.895 mp2_eri_2c_integrate_gpw 1 9.0 2.075 2.083 6.857 6.872 scf_env_do_scf 1 3.0 0.000 0.000 6.428 6.429 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.428 6.429 mp2_ri_gpw_compute_en_comm 221 7.0 1.057 1.063 6.094 6.141 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.616 3.645 5.494 5.528 grid_integrate_task_list 1338 9.0 5.430 5.452 5.430 5.452 mp2_ri_gpw_compute_en_ener 1040 7.0 5.375 5.388 5.375 5.388 qs_scf_new_mos 10 5.0 0.000 0.000 4.723 4.733 fft_wrap_pw1pw2_20 10647 11.4 0.023 0.023 4.343 4.370 multiply_cannon_multrec 2676 11.0 1.898 1.942 4.065 4.108 mp_sendrecv_dm3 442 8.0 3.984 4.025 3.984 4.025 pw_gpu_r3dc1d_3d 13282 12.2 3.700 3.818 3.700 3.818 eigensolver 11 5.8 0.001 0.002 3.389 3.391 potential_pw2rs 2666 10.0 0.105 0.105 2.699 2.759 pw_gpu_c1dr3d_3d 13280 12.7 2.650 2.733 2.650 2.733 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.698 2.698 cp_fm_diag_elpa_base 11 7.8 2.612 2.630 2.696 2.696 copy_dbcsr_to_fm 1351 8.0 0.036 0.036 2.314 2.332 collocate_single_gaussian 1328 10.0 0.097 0.098 2.284 2.327 replicate_iaK_2intgroup 1 6.0 2.169 2.178 2.312 2.322 fft_wrap_pw1pw2_10 15957 11.5 0.022 0.022 2.300 2.309 fill_local_i_aL 884 7.5 2.227 2.238 2.227 2.238 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.149 2.215 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=105.319, yerr=0.0 Plot: name="RI-MP2_ammonia_timings_6cpu_1gpu", title="Timings of RI-MP2_ammonia with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="rest", label="rest", y=56.873000000000005, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=16.025, 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=13.061, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.555, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.43, 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=5.375, 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 0.079 0.080 189.151 189.151 qs_energies 1 2.0 0.000 0.000 188.024 188.024 scf_env_do_scf 1 3.0 0.000 0.000 174.334 174.334 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 174.334 174.334 qs_ks_update_qs_env 15 5.0 0.000 0.000 85.489 85.516 rebuild_ks_matrix 15 6.0 0.000 0.000 85.279 85.307 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 85.279 85.307 qs_scf_new_mos 15 5.0 0.001 0.001 56.737 56.812 fft_wrap_pw1pw2 1056 10.6 0.027 0.027 53.699 53.705 eigensolver 15 6.0 0.002 0.002 46.800 46.839 sum_up_and_integrate 15 8.0 0.001 0.001 41.856 41.903 qs_vxc_create 15 8.0 0.110 0.131 41.871 41.894 integrate_v_rspace 15 9.0 0.048 0.049 41.830 41.878 grid_integrate_task_list 15 10.0 34.251 34.278 34.251 34.278 calculate_dispersion_nonloc 15 9.0 1.287 1.293 33.121 33.122 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.445 29.446 calculate_rho_elec 16 6.0 0.187 0.187 29.444 29.445 cp_fm_diag_elpa 15 7.0 0.000 0.000 28.644 28.649 cp_fm_diag_elpa_base 15 8.0 26.843 27.412 28.639 28.639 fft_wrap_pw1pw2_150 735 11.8 0.005 0.005 27.511 27.512 pw_gpu_c1dr3d_3d_ps 555 12.6 5.533 5.562 27.394 27.421 pw_gpu_r3dc1d_3d_ps 501 12.5 5.413 5.671 26.271 26.304 grid_collocate_task_list 16 7.0 17.392 17.423 17.392 17.423 cp_fm_cholesky_restore 45 7.0 16.250 16.971 16.250 16.971 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 13.551 13.666 vdW_theta_forward 15 10.0 0.596 0.603 12.373 12.385 density_rs2pw 16 7.0 0.002 0.002 11.849 11.866 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.305 10.305 vdW_theta_inverse 15 10.0 0.419 0.423 9.890 9.891 mp_alltoall_z22v 1056 14.6 9.438 9.540 9.438 9.540 pw_gpu_ffc 555 13.6 9.048 9.058 9.048 9.058 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.960 9.015 pw_gpu_cff 501 13.5 8.678 8.748 8.678 8.748 xc_vxc_pw_create 15 9.0 0.192 0.193 8.641 8.643 potential_pw2rs 15 10.0 0.007 0.007 7.531 7.551 copy_dbcsr_to_fm 16 5.9 0.001 0.001 6.936 7.014 pw_gpu_sf 555 13.6 6.840 6.870 6.840 6.870 pw_gpu_fg 501 13.5 6.809 6.822 6.809 6.822 x_to_yz 555 13.6 0.957 0.959 5.939 5.981 dbcsr_complete_redistribute 46 8.3 1.758 1.817 5.854 5.875 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.676 5.677 yz_to_x 501 13.5 0.858 0.860 5.315 5.458 xc_pw_derive 90 11.0 0.001 0.001 5.069 5.094 build_core_ppnl 1 5.0 5.033 5.034 5.033 5.034 xc_rho_set_and_dset_create 15 10.0 0.132 0.135 5.021 5.032 cp_fm_uplo_to_full 30 8.0 3.699 4.945 3.699 4.945 gspace_mixing 14 5.0 0.133 0.133 4.253 4.253 fft_wrap_pw1pw2_70 31 10.5 0.000 0.000 3.813 3.911 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=189.151, 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=84.97700000000002, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.251, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=26.843, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.392, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=16.25, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=9.438, 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 2.089 2.172 168.593 168.593 qs_energies 1 2.0 0.000 0.000 166.329 166.329 ls_scf 1 3.0 0.000 0.000 158.727 158.730 ls_scf_main 1 4.0 0.001 0.001 146.999 146.999 density_matrix_trs4 5 5.0 0.004 0.004 117.149 117.193 dbcsr_multiply_generic 95 6.2 0.171 0.172 101.115 101.154 multiply_cannon 95 7.2 1.617 1.739 70.907 71.316 multiply_cannon_loop 95 8.2 0.180 0.182 59.287 59.662 multiply_cannon_multrec 190 9.2 45.106 45.383 50.594 50.904 ls_scf_dm_to_ks 5 5.0 0.000 0.000 27.880 27.926 make_m2s 190 7.2 0.015 0.015 25.076 25.078 make_images 190 8.2 5.566 5.772 24.502 24.503 matrix_ls_to_qs 5 6.0 0.000 0.000 18.377 18.542 dbcsr_complete_redistribute 11 7.5 11.130 11.250 15.718 15.811 matrix_decluster 5 7.0 0.000 0.000 14.334 14.429 arnoldi_extremal 6 6.2 0.000 0.000 12.217 12.218 arnoldi_normal_ev 6 7.2 0.005 0.005 12.217 12.218 build_subspace 12 8.2 0.033 0.033 11.978 11.978 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.334 11.545 dbcsr_matrix_vector_mult 310 9.0 0.080 0.081 10.749 10.858 rebuild_ks_matrix 6 7.2 0.000 0.000 10.725 10.728 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.725 10.728 make_images_data 190 9.2 0.006 0.006 10.279 10.455 build_dftb_coulomb 6 9.2 0.835 0.839 10.409 10.411 dbcsr_matrix_vector_mult_local 310 10.0 10.212 10.321 10.216 10.325 hybrid_alltoall_any 201 10.0 6.721 6.848 9.874 10.049 ls_scf_init_scf 1 4.0 0.000 0.000 9.988 9.991 tb_ewald_overlap 6 10.2 9.301 9.305 9.301 9.305 calculate_norms 380 9.2 7.885 8.126 7.885 8.126 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.118 8.120 dbcsr_finalize 277 7.6 0.096 0.100 7.910 8.040 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.537 7.539 dbcsr_merge_all 247 8.6 1.563 1.683 7.273 7.398 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 7.343 7.343 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.920 6.975 build_neighbor_lists_sab_tbe 1 5.0 6.725 6.773 6.725 6.773 setup_rec_index_2d 190 8.2 5.291 5.307 5.291 5.307 dbcsr_copy 443 8.0 0.967 0.978 5.021 5.081 dbcsr_special_finalize 285 9.2 0.005 0.005 4.909 4.923 dbcsr_sort_indices 643 10.1 4.700 4.705 4.700 4.705 dbcsr_add_d 130 6.0 0.001 0.001 4.547 4.698 dbcsr_add_anytype 130 7.0 1.911 1.925 4.547 4.697 dbcsr_data_new 3509 9.3 4.586 4.683 4.586 4.683 dbcsr_dot 66 6.3 3.962 3.964 4.522 4.641 dbcsr_mm_accdrv_process 8119 10.0 0.440 0.488 4.377 4.385 dbcsr_copy_into_existing 5 8.0 4.042 4.113 4.042 4.113 mp_waitall_1 2666 10.6 3.732 3.957 3.732 3.957 dbcsr_mm_accdrv_process_sort 8119 11.0 3.881 3.881 3.881 3.881 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.690 3.790 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.690 3.789 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.659 3.759 dbcsr_mm_accdrv_init 95 11.2 0.308 0.308 3.658 3.759 tree_to_linear_d 11 10.5 3.664 3.703 3.664 3.703 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=168.593, 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=84.95899999999999, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=45.106, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=11.13, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=10.212, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.301, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.885, 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 50.504 50.504 lib_test 1 2.0 0.000 0.000 50.485 50.495 dbcsr_run_tests 3 3.0 0.000 0.000 50.485 50.495 test_multiplies_multiproc 3 4.0 0.001 0.001 39.200 39.207 dbcsr_multiply_generic 9 5.0 0.002 0.002 30.447 30.452 multiply_cannon 9 6.0 0.020 0.022 20.063 20.691 multiply_cannon_loop 9 7.0 0.003 0.003 18.594 19.102 multiply_cannon_multrec 18 8.0 9.936 10.314 17.162 17.670 dbcsr_make_random_matrix 9 4.0 7.833 7.838 11.162 11.170 dbcsr_finalize 27 5.7 0.001 0.001 7.598 7.599 dbcsr_merge_all 18 6.5 3.775 3.784 7.469 7.470 dbcsr_mm_accdrv_process 8199 9.0 1.394 1.571 6.975 7.059 dbcsr_redistribute 9 5.0 3.665 3.673 6.140 6.143 make_m2s 18 6.0 0.001 0.001 5.201 5.210 make_images 18 7.0 0.378 0.383 5.166 5.172 dbcsr_mm_accdrv_process_sort 8199 10.0 4.818 4.833 4.818 4.833 make_images_data 18 8.0 0.001 0.001 3.074 3.081 hybrid_alltoall_any 18 9.0 2.536 2.539 3.032 3.039 mp_alltoall_d11v 27 6.0 2.199 2.201 2.199 2.201 tree_to_linear_d 9 7.0 1.895 1.909 1.895 1.909 dbcsr_data_copy_aa2 18 7.5 1.655 1.656 1.655 1.656 dbcsr_data_release 507 7.7 1.443 1.461 1.443 1.461 mp_sum_l 61 4.9 0.669 1.292 0.669 1.292 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.668 1.292 dbcsr_data_new 354 7.4 0.998 1.121 0.998 1.121 dbcsr_checksum 6 5.0 1.054 1.055 1.061 1.061 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=50.504, 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=20.476999999999997, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.936, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.833, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.818, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.775, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.665, 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 0.040 0.042 217.753 217.753 qs_mol_dyn_low 1 2.0 0.004 0.005 216.091 216.127 qs_forces 6 3.8 0.001 0.001 132.815 132.815 qs_energies 6 4.8 0.001 0.001 125.242 125.243 scf_env_do_scf 6 5.8 0.000 0.000 118.139 118.139 scf_env_do_scf_inner_loop 113 6.2 0.006 0.008 110.769 110.770 velocity_verlet 5 3.0 0.003 0.003 105.643 105.695 rebuild_ks_matrix 119 8.1 0.001 0.001 91.356 91.358 qs_ks_build_kohn_sham_matrix 119 9.1 0.022 0.022 91.355 91.357 qs_ks_update_qs_env 119 7.3 0.001 0.001 86.197 86.200 fft_wrap_pw1pw2 2059 12.4 0.044 0.044 72.328 72.337 fft_wrap_pw1pw2_150 1321 13.9 0.010 0.010 69.326 69.336 qs_vxc_create 119 10.1 0.002 0.002 57.854 57.857 xc_vxc_pw_create 119 11.1 1.592 1.592 57.852 57.855 qmmm_el_coupling 6 3.8 0.000 0.000 44.759 44.764 qmmm_elec_with_gaussian 6 4.8 0.038 0.038 44.753 44.758 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 42.707 42.787 xc_pw_derive 714 13.1 0.010 0.010 40.394 40.433 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.764 10.845 38.731 38.790 qmmm_elec_gaussian_low_G 6 6.8 37.548 37.691 37.548 37.691 qmmm_forces 6 3.8 0.002 0.002 35.636 35.636 qmmm_forces_with_gaussian 6 4.8 0.051 0.051 35.107 35.254 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 33.585 33.737 pw_gpu_r3dc1d_3d_ps 964 14.0 9.766 9.836 33.540 33.591 xc_rho_set_and_dset_create 119 12.1 2.537 2.548 28.791 28.820 qmmm_forces_gaussian_low_G 6 6.8 28.288 28.470 28.288 28.470 xc_pw_divergence 119 12.1 0.005 0.006 27.057 27.084 qs_rho_update_rho_low 119 7.3 0.001 0.001 24.123 24.353 calculate_rho_elec 119 8.3 1.157 1.158 24.123 24.353 mp_alltoall_z22v 2059 16.4 18.794 19.002 18.794 19.002 density_rs2pw 119 9.3 0.008 0.008 17.765 18.040 sum_up_and_integrate 119 10.1 0.004 0.005 16.606 16.618 integrate_v_rspace 119 11.1 0.022 0.023 16.418 16.429 x_to_yz 1095 15.8 2.318 2.329 12.535 12.613 dbcsr_multiply_generic 2598 12.3 0.104 0.105 11.479 11.653 potential_pw2rs 119 12.1 0.035 0.035 10.712 10.714 yz_to_x 964 15.0 1.788 1.789 10.365 10.483 multiply_cannon 2598 13.3 0.234 0.237 9.761 10.050 qs_ks_ddapc 119 10.1 0.003 0.003 9.577 9.580 multiply_cannon_loop 2598 14.3 0.269 0.269 9.247 9.532 pw_gpu_sf 1095 15.8 8.577 8.579 8.577 8.579 pw_gpu_fg 964 15.0 8.371 8.397 8.371 8.397 init_scf_loop 6 6.8 0.000 0.000 7.366 7.366 qs_scf_new_mos 113 7.2 0.001 0.001 7.346 7.347 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.345 7.346 ot_scf_mini 113 9.2 0.002 0.002 7.049 7.050 pw_gpu_ffc 1095 15.8 6.838 6.891 6.838 6.891 multiply_cannon_multrec 5196 15.3 3.254 3.266 6.793 6.817 grid_integrate_task_list 119 12.1 5.683 5.696 5.683 5.696 xc_functional_eval 238 13.1 0.003 0.003 5.465 5.495 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.297 5.326 qmmm_forces_with_gaussian_LG 6 7.8 5.297 5.326 5.297 5.326 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 5.158 5.220 qmmm_elec_with_gaussian_LG 6 7.8 5.158 5.220 5.158 5.220 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.192 5.192 grid_collocate_task_list 119 9.3 5.160 5.184 5.160 5.184 pw_gpu_cff 964 15.0 4.971 4.993 4.971 4.993 pw_poisson_solve 125 9.9 0.003 0.003 4.847 4.853 ot_mini 113 10.2 0.001 0.001 4.848 4.849 init_scf_run 6 5.8 0.000 0.000 4.661 4.661 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.660 4.660 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=217.753, 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=112.59299999999999, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=37.548, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=28.288, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.794, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.764, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.766, yerr=0.0 Summary: Performance test took 58 minutes. Status: OK ---> Removed intermediate container e08ac32db73d ---> 78f8e2ae4e83 Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 0607a3cdb180 ---> Removed intermediate container 0607a3cdb180 ---> 603ccaffee37 Step 47/47 : ENTRYPOINT [] ---> Running in 6a597475b1c6 ---> Removed intermediate container 6a597475b1c6 ---> 10e556f68800 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 10e556f68800 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: 2026-09-14 08:04:17+00:00