StartDate: 2026-07-04 06:06:51+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: c24029e76188fffb6310aa742bdc4a476f65122a CommitTime: 2026-07-03 20:53:24 +0200 CommitAuthor: Frederick Stein CommitSubject: Some fixes to the development wiki (#5525) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=c24029e76188fffb6310aa742bdc4a476f65122a 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 421.1MB Step 1/46 : 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 2cd52cbb1ebe: Waiting 02cb0e091e33: Waiting 9c3d619183d2: Waiting 6e8af4fd0a07: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 7f7602a82106: Download complete 6cb9b761b877: Verifying Checksum 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: 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 2/46 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/46 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/46 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/46 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/46 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/46 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> ae920e0abda3 Step 8/46 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 94839a704e2d Step 9/46 : RUN mkdir scripts ---> Using cache ---> 433a8b0a0499 Step 10/46 : 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 ---> 1812799ab160 Step 11/46 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 3dea9cf5bc05 Step 12/46 : 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 ---> da690833fa50 Step 13/46 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 9eb98888da6d Step 14/46 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> bb8cd222db0c Step 15/46 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> dc5d51f0f1cd Step 16/46 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 8409c39a6bfe Step 17/46 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 1a789410ccb6 Step 18/46 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> b801d3f7ee3b Step 19/46 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> edb47f8c4081 Step 20/46 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> b54388341ce8 Step 21/46 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 639e93e4fe40 Step 22/46 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> eb7a799925e5 Step 23/46 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 30a115f55779 Step 24/46 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 9868b0fd2838 Step 25/46 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 1f81c102021b Step 26/46 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 446fe32b7c30 Step 27/46 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> 86f9b34f7231 Step 28/46 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> d7ddecf4395f Step 29/46 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> 2a4b6f79f75c Step 30/46 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 43d5169e055c Step 31/46 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> 2721dce199f0 Step 32/46 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> e2d4eceb15fc Step 33/46 : WORKDIR /opt/cp2k ---> Using cache ---> c975670f8d75 Step 34/46 : COPY ./src ./src ---> 66a3198abde1 Step 35/46 : COPY ./data ./data ---> 42210f01cb62 Step 36/46 : COPY ./tools/build_utils ./tools/build_utils ---> 02b097b65df2 Step 37/46 : COPY ./cmake ./cmake ---> 8e68ae835257 Step 38/46 : COPY ./CMakeLists.txt . ---> 8b7a87911ca6 Step 39/46 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 361b652b9383 Step 40/46 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 2f5a159d16dd ==================== Building CP2K ==================== -- The Fortran compiler identification is GNU 13.3.0 -- The C compiler identification is GNU 13.3.0 -- The CXX compiler identification is GNU 13.3.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/bin/gfortran - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/gcc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/g++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found PkgConfig: /usr/bin/pkg-config (found version "1.8.1") -- Found Python: /usr/bin/python3.12 (found version "3.12.3") found components: Interpreter -- Found MPI_C: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so (found version "5.0") -- Found MPI_CXX: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so (found version "5.0") -- Found MPI_Fortran: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpifort.so (found version "5.0") -- Found MPI: TRUE (found version "5.0") found components: C CXX Fortran -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE -- Found MPI: TRUE (found version "5.0") found components: CXX C Fortran -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: CXX C Fortran -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS) -- Checking for module 'openblas' -- Found openblas, version 0.3.33 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Checking for module 'scalapack' -- Package 'mpi', required by 'scalapack', not found Package 'lapack', required by 'scalapack', not found Package 'blas', required by 'scalapack', not found -- Found SCALAPACK: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a -- Using LIBXS + LIBXSMM for Small Matrix Multiplication -- CP2K_WITH_GPU is deprecated in favor of CMAKE_HIP_ARCHITECTURES or CMAKE_CUDA_ARCHITECTURES ------------------------------------------------------------ - DBCSR - ------------------------------------------------------------ -- Found MPI: TRUE (found version "5.0") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- The CUDA compiler identification is NVIDIA 12.9.86 with host compiler GNU 13.3.0 -- Detecting CUDA compiler ABI info -- Detecting CUDA compiler ABI info - done -- Check for working CUDA compiler: /usr/local/cuda/bin/nvcc - skipped -- Detecting CUDA compile features -- Detecting CUDA compile features - done -- Found CUDAToolkit: /usr/local/cuda/targets/x86_64-linux/include (found version "12.9.86") ----------------------------------------------------------- - CUDA - ----------------------------------------------------------- -- GPU architecture number: 70 -- GPU profiling enabled: OFF -- CUDA compiler and libraries found ------------------------------------------------------------ - OPENMP - ------------------------------------------------------------ -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Checking for one of the modules 'elpa_openmp' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.001/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 "2.1.1") found components: C Fortran -- Found MPI: TRUE (found version "5.0") found components: CXX -- Found OPENBLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Checking for one of the modules 'fftw3' -- Checking for one of the modules 'fftw3f' -- Checking for one of the modules 'fftw3l' -- Checking for one of the modules 'fftw3q' -- Found Fftw: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Boost detected. satisfied by headers bundled with Libint2 distribution -- Found LibGint: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- mctc-lib: Find installed package -- multicharge: Find installed package -- DFTD4: found version 4.2.0, using v4.2+ API -- toml-f: Find installed package -- s-dftd3: Find installed package -- DFTD4: found version 4.2.0, using v4.2+ API -- Found GSL: /opt/cp2k-toolchain/install/gsl-2.8/include (found version "2.8") -- Checking for one of the modules 'libxc>=3.0.0' -- Found LibXC: /opt/cp2k-toolchain/install/libxc-7.0.0/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 "2.1.1") 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-0.3.33/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-0.6.0/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-0.6.0/lib/libdftd4.a -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.33/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-2026.02.001/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-0.3.33/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so - LAPACK - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.33/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.33/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-7.0.0/include/ - Libraries: /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a - HDF5 - Include directories: /opt/cp2k-toolchain/install/hdf5-2.1.1/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-0.6.0/include;/opt/cp2k-toolchain/install/tblite-0.6.0/include/dftd4/GNU-13.3.0 - Libraries: - TBLITE - Include directories: /opt/cp2k-toolchain/install/tblite-0.6.0/include;/opt/cp2k-toolchain/install/tblite-0.6.0/include/tblite/GNU-13.3.0 - 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-2026.02.001/nvidia/include/elpa_openmp-2026.02.001 - Libraries: /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -------------------------------------------------------------------- - - - Dependencies not included in this build - - - -------------------------------------------------------------------- - DeePMD - PEXSI - ACE (libpace) - Spglib - LibSMEAGOL - MiMiC - DLA-Future - PLUMED - LibFCI - GauXC - Libvori - LibTorch - TREXIO - OpenPMD - GreenX After building and installing CP2K, run the regtests with: /opt/cp2k/tests/do_regtest.py /opt/cp2k/bin psmp -- Configuring done (13.1s) -- Generating done (0.5s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 2f5a159d16dd ---> 9a14b491b4b1 Step 41/46 : COPY ./benchmarks ./benchmarks ---> 66042b3ef900 Step 42/46 : COPY ./tools/regtesting ./tools/regtesting ---> ebad24c009c0 Step 43/46 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> eb6c8ccddcf2 Step 44/46 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in e8180ccf7a2b ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 cosma libxs libxsmm dbcsr_acc libdftd4 dftd4_v4_2 s_dftd3 mctc-lib tblite sirius offload_cuda spla_gemm_offloading libvdwxc hdf5 libGint ========== Checking Benchmark Inputs ========= Found 83 input files and 0 errors. ========== Running Performance Test ========== Plot: name="total_timings_6cpu_1gpu", title="Total Timings with 6 CPU Cores and 1 GPU", ylabel="time [s]" Running H2O-64.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.028 101.471 101.471 qs_mol_dyn_low 1 2.0 0.004 0.005 101.043 101.045 qs_forces 11 3.9 0.002 0.002 100.994 100.994 qs_energies 11 4.9 0.001 0.001 89.981 89.982 scf_env_do_scf 11 5.9 0.001 0.001 74.606 74.606 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 63.821 63.821 velocity_verlet 10 3.0 0.001 0.002 62.343 62.361 rebuild_ks_matrix 119 8.3 0.001 0.001 27.477 27.481 qs_ks_build_kohn_sham_matrix 119 9.3 0.020 0.020 27.476 27.480 dbcsr_multiply_generic 2286 12.5 0.153 0.154 25.843 25.874 qs_ks_update_qs_env 119 7.6 0.001 0.001 25.453 25.457 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.271 22.292 calculate_rho_elec 119 8.7 0.877 0.883 22.271 22.291 qs_scf_new_mos 108 7.5 0.001 0.001 21.153 21.164 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.152 21.163 ot_scf_mini 108 9.5 0.003 0.003 19.176 19.180 fft_wrap_pw1pw2 1201 11.6 0.023 0.024 16.870 16.903 sum_up_and_integrate 119 10.3 0.003 0.003 14.527 14.581 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.504 14.526 integrate_v_rspace 119 11.3 0.346 0.346 14.432 14.484 multiply_cannon 2286 13.5 0.342 0.343 13.019 13.038 multiply_cannon_loop 2286 14.5 0.276 0.276 11.902 11.931 ot_mini 108 10.5 0.001 0.001 11.203 11.205 make_m2s 4572 13.5 0.045 0.046 11.147 11.151 density_rs2pw 119 9.7 0.008 0.008 11.019 11.125 make_images 4572 14.5 1.158 1.168 10.966 10.969 init_scf_loop 11 6.9 0.000 0.000 10.700 10.700 grid_collocate_task_list 119 9.7 10.347 10.421 10.347 10.421 pw_gpu_r3dc1d_3d_ps 606 13.1 2.380 2.388 8.635 8.638 pw_gpu_c1dr3d_3d_ps 595 14.2 2.258 2.279 8.205 8.241 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.729 7.880 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.738 7.738 grid_integrate_task_list 119 12.3 7.581 7.636 7.581 7.636 prepare_preconditioner 11 7.9 0.000 0.000 7.353 7.354 make_preconditioner 11 8.9 0.000 0.000 7.353 7.354 init_scf_run 11 5.9 0.000 0.000 6.968 6.968 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.968 6.968 qs_ot_get_derivative 108 11.5 0.002 0.002 6.842 6.844 hybrid_alltoall_any 4725 16.4 4.873 4.880 6.623 6.645 make_images_data 4572 15.5 0.058 0.058 6.506 6.509 potential_pw2rs 119 12.3 0.037 0.037 6.504 6.506 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.226 6.481 multiply_cannon_multrec 4572 15.5 2.075 2.076 6.407 6.428 ot_diis_step 108 11.5 0.006 0.006 4.338 4.338 mp_alltoall_z22v 1201 15.6 4.286 4.317 4.286 4.317 wfi_extrapolate 11 7.9 0.001 0.001 4.094 4.094 build_core_ppl_forces 11 5.9 3.898 4.008 3.898 4.008 dbcsr_mm_accdrv_process 9594 16.2 1.111 1.250 3.942 3.970 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.913 3.959 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.771 3.771 apply_single 119 13.6 0.001 0.001 3.770 3.771 mp_waitall_1 64495 16.9 3.660 3.716 3.660 3.716 dbcsr_complete_redistribute 329 12.2 1.234 1.257 3.309 3.566 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.452 3.481 calculate_dm_sparse 119 9.5 0.001 0.001 3.408 3.425 qs_ot_get_p 119 10.4 0.001 0.002 3.378 3.382 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.127 3.128 multiply_cannon_sync_h2d 4572 15.5 3.076 3.081 3.076 3.081 transfer_rs2pw 487 10.6 0.008 0.009 2.698 2.845 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.784 2.787 pw_poisson_solve 119 10.3 0.003 0.003 2.687 2.693 yz_to_x 606 14.1 0.471 0.471 2.644 2.665 qs_create_task_list 11 7.9 0.000 0.000 2.573 2.654 generate_qs_task_list 11 8.9 1.167 1.178 2.573 2.653 x_to_yz 595 15.2 0.504 0.506 2.617 2.624 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.595 2.596 calculate_first_density_matrix 1 7.0 0.000 0.000 2.413 2.413 transfer_rs2pw_140 130 11.5 1.620 1.646 2.249 2.409 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.387 2.389 jit_kernel_multiply 10 15.4 2.219 2.388 2.219 2.388 cp_fm_cholesky_invert 11 10.9 2.306 2.306 2.306 2.306 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.250 2.251 pw_gpu_fg 606 14.1 2.189 2.190 2.189 2.190 qs_ot_p2m_diag 50 11.0 0.086 0.088 2.173 2.174 dbcsr_special_finalize 6858 15.5 0.042 0.043 2.086 2.094 build_core_ppl 11 7.9 2.026 2.060 2.026 2.060 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=101.471, 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=70.486, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.347, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.581, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.873, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.286, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=3.898, yerr=0.0 Running H2O-64_nonortho.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_nonortho_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.028 93.022 93.022 qs_mol_dyn_low 1 2.0 0.004 0.004 92.583 92.586 qs_forces 11 3.9 0.002 0.002 92.535 92.535 qs_energies 11 4.9 0.001 0.001 81.524 81.525 scf_env_do_scf 11 5.9 0.001 0.001 65.601 65.601 velocity_verlet 10 3.0 0.001 0.002 58.598 58.615 scf_env_do_scf_inner_loop 96 6.5 0.005 0.008 54.617 54.617 rebuild_ks_matrix 107 8.3 0.001 0.001 25.180 25.180 qs_ks_build_kohn_sham_matrix 107 9.3 0.018 0.018 25.179 25.180 dbcsr_multiply_generic 1966 12.4 0.132 0.133 23.194 23.237 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.040 23.040 qs_scf_new_mos 96 7.5 0.001 0.001 18.608 18.612 qs_scf_loop_do_ot 96 8.5 0.001 0.001 18.607 18.611 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.801 17.817 calculate_rho_elec 107 8.7 0.792 0.797 17.800 17.817 ot_scf_mini 96 9.5 0.003 0.003 16.868 16.868 fft_wrap_pw1pw2 1081 11.6 0.021 0.021 15.356 15.387 sum_up_and_integrate 107 10.3 0.002 0.003 13.512 13.551 integrate_v_rspace 107 11.3 0.317 0.318 13.426 13.464 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.215 13.244 multiply_cannon 1966 13.4 0.295 0.296 11.677 11.685 init_scf_loop 11 6.9 0.000 0.000 10.901 10.902 multiply_cannon_loop 1966 14.4 0.233 0.234 10.723 10.727 density_rs2pw 107 9.7 0.007 0.007 10.003 10.120 make_m2s 3932 13.4 0.040 0.040 10.028 10.029 make_images 3932 14.4 1.044 1.049 9.866 9.868 ot_mini 96 10.5 0.001 0.001 9.863 9.864 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.613 8.613 pw_gpu_r3dc1d_3d_ps 546 13.1 2.160 2.168 7.879 7.880 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.709 7.867 prepare_preconditioner 11 7.9 0.000 0.000 7.555 7.558 make_preconditioner 11 8.9 0.000 0.000 7.555 7.558 pw_gpu_c1dr3d_3d_ps 535 14.2 2.047 2.062 7.450 7.481 grid_integrate_task_list 107 12.3 7.193 7.230 7.193 7.230 grid_collocate_task_list 107 9.7 6.973 7.058 6.973 7.058 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.396 6.658 init_scf_run 11 5.9 0.000 0.000 6.655 6.655 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.654 6.654 qs_ot_get_derivative 96 11.5 0.002 0.002 6.046 6.047 hybrid_alltoall_any 4079 16.3 4.404 4.409 6.005 6.016 multiply_cannon_multrec 3932 15.4 1.821 1.855 5.873 5.931 potential_pw2rs 107 12.3 0.033 0.033 5.916 5.917 make_images_data 3932 15.4 0.051 0.051 5.865 5.867 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.313 4.448 build_core_ppl_forces 11 5.9 3.924 4.052 3.924 4.052 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.873 3.957 mp_alltoall_z22v 1081 15.6 3.883 3.919 3.883 3.919 wfi_extrapolate 11 7.9 0.001 0.001 3.867 3.867 ot_diis_step 96 11.5 0.005 0.005 3.797 3.797 dbcsr_mm_accdrv_process 8450 16.1 1.018 1.464 3.711 3.733 dbcsr_complete_redistribute 317 12.2 1.263 1.266 3.451 3.704 qs_create_task_list 11 7.9 0.000 0.000 3.423 3.476 generate_qs_task_list 11 8.9 1.427 1.441 3.422 3.476 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.382 3.384 apply_single 107 13.6 0.001 0.001 3.381 3.384 mp_waitall_1 55487 16.8 3.240 3.247 3.240 3.247 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.140 3.141 calculate_dm_sparse 107 9.5 0.001 0.001 3.132 3.135 qs_ot_get_p 107 10.4 0.001 0.001 2.948 2.948 multiply_cannon_sync_h2d 3932 15.4 2.755 2.800 2.755 2.800 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.741 2.742 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.729 2.739 transfer_rs2pw 439 10.6 0.007 0.008 2.481 2.667 jit_kernel_multiply 12 15.5 2.144 2.567 2.144 2.567 pw_poisson_solve 107 10.3 0.003 0.003 2.428 2.430 yz_to_x 546 14.1 0.426 0.431 2.400 2.415 x_to_yz 535 15.2 0.456 0.458 2.364 2.377 calculate_first_density_matrix 1 7.0 0.000 0.000 2.349 2.349 cp_fm_cholesky_invert 11 10.9 2.323 2.323 2.323 2.323 transfer_rs2pw_140 118 11.5 1.465 1.494 2.081 2.281 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.202 2.204 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.143 2.154 build_core_ppl 11 7.9 2.013 2.060 2.013 2.060 pw_gpu_fg 546 14.1 2.029 2.031 2.029 2.031 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.019 2.019 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.725 1.987 qs_ot_p2m_diag 44 11.0 0.075 0.076 1.919 1.920 build_kinetic_matrix_low 22 6.9 1.781 1.801 1.876 1.896 dbcsr_special_finalize 5898 15.4 0.036 0.036 1.873 1.878 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=93.022, 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=66.64500000000001, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.193, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.973, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.404, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=3.924, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=3.883, yerr=0.0 Running w64PBE.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/w64PBE_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.043 0.044 243.765 243.765 qs_mol_dyn_low 1 2.0 0.004 0.005 243.037 243.040 qs_forces 11 3.9 0.002 0.002 242.987 242.987 qs_energies 11 4.9 0.001 0.001 211.329 211.329 velocity_verlet 10 3.0 0.001 0.002 191.626 191.644 scf_env_do_scf 11 5.9 0.001 0.002 190.417 190.419 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 166.301 166.301 rebuild_ks_matrix 117 8.5 0.001 0.001 125.774 125.782 qs_ks_build_kohn_sham_matrix 117 9.5 0.020 0.020 125.773 125.781 qs_ks_update_qs_env 120 7.8 0.001 0.002 111.880 111.886 fft_wrap_pw1pw2 2000 12.9 0.048 0.049 70.347 70.436 fft_wrap_pw1pw2_200 1298 14.3 0.009 0.009 66.675 66.725 qs_vxc_create 117 10.5 0.004 0.004 66.643 66.644 xc_vxc_pw_create 117 11.5 1.468 1.493 66.639 66.641 qs_rho_update_rho_low 117 7.9 0.001 0.001 61.882 61.892 calculate_rho_elec 117 8.9 1.243 1.244 61.881 61.891 sum_up_and_integrate 117 10.5 0.003 0.003 44.670 44.733 integrate_v_rspace 117 11.5 0.217 0.218 44.479 44.542 grid_collocate_task_list 117 9.9 41.894 42.033 41.894 42.033 xc_pw_derive 702 13.5 0.009 0.010 39.167 39.246 xc_rho_set_and_dset_create 117 12.5 0.944 0.953 38.763 38.840 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.713 10.784 37.606 37.634 grid_integrate_task_list 117 12.5 33.211 33.279 33.211 33.279 pw_gpu_r3dc1d_3d_ps 947 14.5 9.662 9.819 32.681 32.739 xc_pw_divergence 117 12.5 0.005 0.005 26.004 26.092 init_scf_loop 14 6.8 0.001 0.001 24.052 24.052 mp_alltoall_z22v 2000 16.9 18.732 19.069 18.732 19.069 density_rs2pw 117 9.9 0.009 0.009 18.709 18.849 dbcsr_multiply_generic 2035 12.5 0.146 0.146 18.259 18.336 xc_functional_eval 117 13.5 0.002 0.002 17.461 17.536 pbe_lda_eval 117 14.5 17.459 17.534 17.459 17.534 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 16.852 16.949 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.679 14.680 qs_scf_new_mos 106 7.8 0.001 0.001 13.508 13.516 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.507 13.515 x_to_yz 1053 16.2 2.530 2.536 12.406 12.513 ot_scf_mini 106 9.8 0.003 0.003 12.085 12.091 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.399 11.399 potential_pw2rs 117 12.5 0.058 0.059 11.050 11.056 yz_to_x 947 15.5 1.825 1.828 10.681 10.914 multiply_cannon 2035 13.5 0.310 0.312 9.129 9.156 init_scf_run 11 5.9 0.000 0.000 9.024 9.024 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.024 9.024 build_core_ppl_forces 11 5.9 8.674 8.771 8.674 8.771 prepare_preconditioner 14 7.8 0.000 0.000 8.511 8.518 make_preconditioner 14 8.8 0.000 0.000 8.511 8.518 pw_gpu_sf 1053 16.2 8.401 8.405 8.401 8.405 multiply_cannon_loop 2035 14.5 0.245 0.245 8.092 8.104 pw_gpu_fg 947 15.5 7.662 7.693 7.662 7.693 make_m2s 4070 13.5 0.045 0.045 7.615 7.626 make_images 4070 14.5 1.007 1.013 7.432 7.442 ot_mini 106 10.8 0.001 0.001 7.351 7.357 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.260 7.325 wfi_extrapolate 11 7.9 0.001 0.001 7.016 7.016 pw_gpu_ffc 1053 16.2 6.066 6.079 6.066 6.079 build_kinetic_matrix_low 22 6.9 5.185 5.197 5.277 5.289 build_overlap_matrix_low 22 6.9 5.045 5.050 5.125 5.129 pw_poisson_solve 117 10.5 0.003 0.003 4.755 4.757 transfer_rs2pw 479 10.8 0.009 0.010 4.439 4.661 pw_gpu_cff 947 15.5 4.614 4.626 4.614 4.626 qs_ot_get_derivative 106 11.8 0.002 0.002 4.544 4.549 make_full_single_inverse 14 9.8 0.002 0.002 4.265 4.267 multiply_cannon_multrec 4070 15.5 1.743 1.746 4.242 4.243 pw_derive 1053 13.8 4.077 4.085 4.077 4.085 make_images_data 4070 15.5 0.055 0.056 4.000 4.001 hybrid_alltoall_any 4213 16.4 2.788 2.809 3.986 3.989 transfer_rs2pw_200 128 11.7 2.674 2.709 3.706 3.928 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.780 3.825 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.471 3.625 mp_waitall_1 57459 16.9 3.446 3.461 3.446 3.461 build_core_ppl 11 7.9 3.368 3.427 3.368 3.427 transfer_pw2rs 479 13.4 0.006 0.006 3.141 3.145 ot_diis_step 106 11.8 0.006 0.006 2.787 2.787 pw_copy 1755 13.0 2.705 2.710 2.705 2.710 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.665 2.700 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.668 2.668 dbcsr_sym_matrix_vector_mult 1269 12.5 0.036 0.037 2.636 2.637 transfer_pw2rs_200 128 14.1 1.618 1.643 2.521 2.524 qs_create_task_list 11 7.9 0.000 0.000 2.447 2.472 generate_qs_task_list 11 8.9 1.339 1.347 2.447 2.472 gev_build_subspace 23 11.5 0.010 0.010 2.460 2.460 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.381 2.389 apply_single 120 13.8 0.001 0.001 2.381 2.389 dbcsr_complete_redistribute 323 11.8 0.914 0.924 2.195 2.365 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.282 2.302 2.287 2.308 dbcsr_mm_accdrv_process 9388 16.2 0.430 0.535 2.232 2.235 pw_poisson_set 118 11.5 0.005 0.005 2.135 2.137 calculate_dm_sparse 117 9.7 0.001 0.001 2.124 2.127 qs_ot_get_derivative_taylor 89 12.9 0.003 0.003 2.020 2.024 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.941 1.945 pw_integral_ab_c1d_c1d_gs 117 11.5 1.831 1.836 1.858 1.858 multiply_cannon_sync_h2d 4070 15.5 1.775 1.825 1.775 1.825 qs_ot_get_p 120 10.5 0.001 0.001 1.681 1.687 pw_axpy 1170 12.0 1.596 1.598 1.596 1.598 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.344 1.497 dbcsr_special_finalize 6105 15.5 0.035 0.036 1.496 1.497 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.458 1.482 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.450 1.453 mp_sendrecv_dv 479 12.8 1.258 1.447 1.258 1.447 jit_kernel_multiply 13 15.2 1.285 1.390 1.285 1.390 dbcsr_merge_single_wm 4070 16.5 0.135 0.137 1.381 1.383 calculate_rho_core 11 7.9 0.166 0.168 1.280 1.354 cp_fm_cholesky_invert 14 10.8 1.352 1.353 1.352 1.353 multiply_cannon_metrocomm1 4070 15.5 0.013 0.013 1.255 1.293 dbcsr_dot 1125 12.2 1.176 1.181 1.253 1.262 calculate_first_density_matrix 1 7.0 0.000 0.000 1.181 1.181 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 0.964 0.985 dbcsr_sort_data 4070 17.5 0.971 0.971 0.971 0.971 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.938 0.939 dbcsr_finalize 4628 13.9 0.061 0.061 0.912 0.928 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.775 0.923 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.822 0.823 dbcsr_merge_all 4098 15.1 0.180 0.183 0.804 0.819 build_core_ppnl_forces 11 5.9 0.790 0.814 0.790 0.814 dbcsr_copy 7812 13.3 0.202 0.202 0.798 0.803 grid_create_task_list 11 9.9 0.778 0.787 0.778 0.787 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.784 0.784 mp_alltoall_d11v 1899 13.8 0.774 0.783 0.774 0.783 calculate_ptrace_kp 234 9.5 0.001 0.001 0.783 0.783 qs_ot_p2m_diag 19 11.0 0.035 0.035 0.780 0.780 cp_fm_cholesky_decompose 28 10.5 0.703 0.724 0.703 0.724 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.696 0.698 make_images_pack 4070 15.5 0.643 0.646 0.657 0.660 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.658 0.658 qs_init_subsys 1 2.0 0.001 0.001 0.643 0.643 cp_fm_uplo_to_full 47 13.4 0.483 0.641 0.483 0.641 qs_env_setup 1 3.0 0.000 0.000 0.635 0.636 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.635 0.636 pw_env_rebuild 1 5.0 0.000 0.000 0.635 0.636 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.624 0.624 cp_fm_diag_elpa_base 19 14.0 0.614 0.616 0.623 0.623 pw_grid_setup 4 6.0 0.000 0.000 0.609 0.610 pw_grid_setup_internal 4 7.0 0.007 0.007 0.598 0.599 transfer_rs2pw_70 117 11.9 0.390 0.393 0.566 0.567 make_basis_sm 14 9.3 0.001 0.001 0.553 0.555 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.554 0.554 dbcsr_copy_into_existing 22 7.9 0.540 0.545 0.540 0.546 pw_zero 585 13.0 0.532 0.533 0.532 0.533 acc_transpose_blocks 4070 15.5 0.024 0.024 0.524 0.525 mp_sum_d 3821 11.6 0.372 0.523 0.372 0.523 dbcsr_mm_accdrv_process_sort 9388 17.2 0.517 0.520 0.517 0.520 pw_grid_sort 4 8.0 0.357 0.358 0.482 0.484 transfer_pw2rs_70 117 14.5 0.313 0.315 0.480 0.481 dbcsr_sort_indices 10929 16.5 0.435 0.436 0.435 0.436 parallel_gemm_fm_cosma 96 8.9 0.407 0.409 0.407 0.409 compute_matrix_w 11 5.9 0.000 0.000 0.404 0.405 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.404 0.405 ot_scf_init 14 7.8 0.002 0.002 0.393 0.397 mp_sum_l 6134 13.5 0.338 0.394 0.338 0.394 dbcsr_data_copy_aa2 2343 15.5 0.382 0.390 0.382 0.390 reorthogonalize_vectors 10 9.0 0.000 0.000 0.389 0.390 mp_alltoall_i22 633 13.6 0.210 0.363 0.210 0.363 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.228 0.228 0.345 0.346 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.331 0.338 dbcsr_desymmetrize_deep 143 11.8 0.090 0.092 0.335 0.338 integrate_v_core_rspace 11 7.9 0.070 0.071 0.318 0.324 dbcsr_add_d 1795 13.1 0.003 0.003 0.322 0.323 dbcsr_add_anytype 1795 14.1 0.171 0.173 0.319 0.319 distribute_tasks 11 9.9 0.314 0.317 0.314 0.317 setup_rec_index_2d 4070 14.5 0.297 0.299 0.297 0.299 pw_scale 468 12.0 0.294 0.297 0.294 0.297 calculate_ecore_overlap 22 5.9 0.001 0.001 0.148 0.272 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.266 0.271 dbcsr_mm_multrec_finalize 2035 17.5 0.022 0.023 0.261 0.266 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.263 0.263 pw_multiply_with 117 11.5 0.256 0.256 0.256 0.256 dbcsr_make_untransposed_blocks 2481 13.4 0.240 0.242 0.252 0.254 dbcsr_mm_sched_finalize 2035 18.5 0.234 0.239 0.239 0.245 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=243.765, 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=121.75599999999999, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=41.894, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.211, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.732, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=17.459, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.713, 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 0.188 0.188 911.648 911.648 qs_mol_dyn_low 1 2.0 0.004 0.004 909.319 909.322 qs_forces 11 3.9 0.002 0.002 909.271 909.271 qs_energies 11 4.9 0.001 0.001 817.026 817.027 scf_env_do_scf 11 5.9 0.001 0.002 778.369 778.369 velocity_verlet 10 3.0 0.002 0.002 725.901 725.918 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 700.721 700.721 rebuild_ks_matrix 117 8.5 0.001 0.001 628.949 628.957 qs_ks_build_kohn_sham_matrix 117 9.5 0.021 0.022 628.949 628.956 qs_ks_update_qs_env 119 7.8 0.001 0.001 551.140 551.147 fft_wrap_pw1pw2 3053 12.6 0.073 0.073 431.205 431.656 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 413.393 413.808 qs_vxc_create 117 10.5 0.004 0.004 388.391 388.414 xc_vxc_pw_create 117 11.5 4.645 4.664 388.387 388.410 xc_rho_set_and_dset_create 117 12.5 5.976 5.977 260.785 261.316 qs_rho_update_rho_low 117 7.9 0.001 0.002 226.563 226.569 calculate_rho_elec 234 8.9 6.806 6.808 226.562 226.567 pw_gpu_c1dr3d_3d_ps 1521 15.1 120.359 120.399 216.223 216.236 pw_gpu_r3dc1d_3d_ps 1532 14.1 121.864 121.892 214.890 215.328 sum_up_and_integrate 117 10.5 0.005 0.005 186.978 187.210 integrate_v_rspace 234 11.5 0.421 0.422 186.118 186.345 xc_pw_derive 702 13.5 0.011 0.011 184.789 185.152 density_rs2pw 234 9.9 0.021 0.021 165.299 165.713 xc_functional_eval 234 13.5 0.003 0.003 158.585 159.110 libxc_lda_eval 234 14.5 158.576 159.101 158.582 159.107 xc_pw_divergence 117 12.5 0.007 0.007 121.614 121.973 potential_pw2rs 234 12.5 0.284 0.287 97.091 97.205 grid_integrate_task_list 234 12.5 88.605 88.944 88.605 88.944 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 78.572 78.573 init_scf_loop 13 6.8 0.001 0.001 77.582 77.583 mp_alltoall_z22v 3053 16.6 72.285 72.968 72.285 72.968 grid_collocate_task_list 234 9.9 54.315 54.745 54.315 54.745 yz_to_x 1532 15.1 7.734 7.754 44.849 45.370 x_to_yz 1521 16.1 9.191 9.207 44.361 44.489 transfer_rs2pw 947 10.9 0.020 0.020 36.010 36.497 transfer_rs2pw_400 245 11.8 25.709 26.054 31.456 31.893 pw_gpu_sf 1521 16.1 31.474 31.533 31.474 31.533 pw_gpu_fg 1532 15.1 30.685 30.738 30.685 30.738 transfer_pw2rs 947 13.5 0.016 0.016 29.385 29.388 transfer_pw2rs_400 245 14.3 20.874 21.217 26.115 26.135 init_scf_run 11 5.9 0.000 0.000 24.777 24.777 scf_env_initial_rho_setup 11 6.9 0.000 0.001 24.776 24.777 wfi_extrapolate 11 7.9 0.002 0.002 21.097 21.097 pw_gpu_ffc 1521 16.1 20.001 20.018 20.001 20.018 dbcsr_multiply_generic 2100 12.6 0.144 0.146 18.630 18.874 pw_poisson_solve 117 10.5 0.003 0.004 17.516 17.520 pw_gpu_cff 1532 15.1 17.335 17.339 17.335 17.339 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 13.987 14.046 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 13.475 13.666 qs_scf_new_mos 106 7.8 0.001 0.001 13.577 13.583 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.576 13.583 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.389 13.390 pw_derive 1053 13.8 12.209 12.212 12.209 12.212 ot_scf_mini 106 9.8 0.003 0.003 12.170 12.176 multiply_cannon 2100 13.6 0.304 0.305 9.215 9.221 pw_copy 2223 13.1 9.156 9.171 9.156 9.171 mp_waitall_1 59747 17.0 8.684 9.044 8.684 9.044 pw_integral_ab_c1d_c1d_gs 117 11.5 8.158 8.366 8.430 8.432 prepare_preconditioner 13 7.8 0.000 0.000 8.223 8.224 make_preconditioner 13 8.8 0.000 0.000 8.223 8.224 multiply_cannon_loop 2100 14.6 0.251 0.252 8.173 8.186 mp_sendrecv_dv 947 12.9 6.942 7.765 6.942 7.765 make_m2s 4200 13.6 0.043 0.043 7.490 7.501 ot_mini 106 10.8 0.001 0.001 7.406 7.411 make_images 4200 14.6 1.001 1.003 7.308 7.319 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.099 7.100 pw_poisson_set 118 11.5 0.006 0.006 6.752 6.757 build_core_ppl_forces 11 5.9 6.254 6.413 6.254 6.413 pw_axpy 1638 11.7 5.967 5.983 5.967 5.983 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 5.930 5.980 calculate_rho_core 11 7.9 0.445 0.445 5.056 5.113 qs_ot_get_derivative 106 11.8 0.002 0.002 4.622 4.627 build_kinetic_matrix_low 22 6.9 4.492 4.521 4.574 4.604 build_overlap_matrix_low 22 6.9 4.397 4.399 4.469 4.471 multiply_cannon_multrec 4200 15.6 1.773 1.791 4.297 4.304 make_full_single_inverse 13 9.8 0.002 0.002 4.022 4.022 hybrid_alltoall_any 4338 16.5 2.743 2.754 3.930 3.935 make_images_data 4200 15.6 0.054 0.054 3.918 3.925 transfer_rs2pw_140 234 11.9 2.886 2.895 3.846 3.913 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.419 3.560 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.870 2.917 ot_diis_step 106 11.8 0.005 0.005 2.764 2.764 transfer_pw2rs_140 234 14.5 1.689 1.690 2.636 2.659 build_core_ppl 11 7.9 2.571 2.614 2.571 2.614 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.553 2.554 dbcsr_sym_matrix_vector_mult 1206 12.5 0.034 0.034 2.518 2.519 dbcsr_complete_redistribute 312 11.8 0.972 0.986 2.268 2.422 gev_build_subspace 22 11.5 0.010 0.010 2.356 2.356 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.345 2.350 apply_single 119 13.8 0.001 0.001 2.345 2.349 dbcsr_mm_accdrv_process 9484 16.3 0.550 0.606 2.258 2.268 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.161 2.161 2.166 2.167 pw_zero 702 12.6 2.155 2.156 2.155 2.156 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.135 2.139 calculate_dm_sparse 117 9.7 0.001 0.001 2.114 2.116 qs_init_subsys 1 2.0 0.001 0.001 2.050 2.050 qs_env_setup 1 3.0 0.000 0.000 2.042 2.043 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.041 2.043 pw_env_rebuild 1 5.0 0.000 0.000 2.041 2.043 pw_grid_setup 4 6.0 0.000 0.000 1.977 1.979 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.944 1.944 pw_grid_setup_internal 4 7.0 0.020 0.020 1.943 1.944 qs_create_task_list 11 7.9 0.000 0.000 1.806 1.857 generate_qs_task_list 11 8.9 0.903 0.909 1.806 1.857 multiply_cannon_sync_h2d 4200 15.6 1.791 1.816 1.791 1.816 mp_sum_d 3885 11.5 1.126 1.758 1.126 1.758 qs_ot_get_p 119 10.6 0.001 0.001 1.717 1.721 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.614 1.633 pw_grid_sort 4 8.0 1.175 1.192 1.590 1.612 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.340 1.479 dbcsr_special_finalize 6300 15.6 0.036 0.036 1.473 1.475 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.459 1.460 dbcsr_merge_single_wm 4200 16.6 0.132 0.133 1.358 1.361 integrate_v_core_rspace 11 7.9 0.154 0.155 1.332 1.335 multiply_cannon_metrocomm1 4200 15.6 0.012 0.013 1.251 1.259 jit_kernel_multiply 12 15.1 1.184 1.247 1.184 1.247 cp_fm_cholesky_invert 13 10.8 1.235 1.235 1.235 1.235 dbcsr_dot 1134 12.2 1.159 1.164 1.226 1.227 calculate_first_density_matrix 1 7.0 0.000 0.000 1.195 1.195 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.131 1.145 pw_scale 585 11.9 1.092 1.094 1.092 1.094 mp_sum_l 6329 13.5 0.774 1.032 0.774 1.032 dbcsr_sort_data 4200 17.6 0.954 0.956 0.954 0.956 dbcsr_finalize 4788 14.0 0.062 0.062 0.935 0.949 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.944 0.945 transfer_fm_to_dbcsr 13 9.8 0.000 0.000 0.782 0.922 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=911.648, 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=349.95900000000006, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_lda_eval", label="libxc_lda_eval", y=158.576, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=121.864, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=120.359, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.605, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=72.285, 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 0.017 0.019 101.999 101.999 qs_energies 1 2.0 0.000 0.000 101.685 101.686 mp2_main 1 3.0 0.000 0.000 95.068 95.069 mp2_gpw_main 1 4.0 0.000 0.000 93.442 93.443 rpa_ri_compute_en 1 5.0 0.000 0.000 86.376 86.377 rpa_num_int 1 6.0 0.000 0.001 86.367 86.368 dbt_total 2336 9.6 0.020 0.020 68.749 68.750 compute_mat_P_omega 1 7.0 0.001 0.002 68.453 68.454 compute_mat_P_omega_contract 10 8.0 5.178 5.234 68.138 68.152 dbt_contract 787 11.0 0.048 0.048 45.428 45.435 dbt_tas_total 1149 12.2 0.140 0.143 35.555 35.555 dbt_tas_multiply 807 12.1 0.003 0.003 34.866 34.866 dbt_tas_dbm 807 14.1 0.005 0.005 27.349 27.349 dbm_multiply 807 16.1 26.063 26.218 26.063 26.218 dbt_copy 1107 10.7 0.066 0.066 23.528 23.840 compute_mat_P_omega_calc_M_occ 250 9.0 5.208 5.260 23.764 23.764 dbt_tas_mm_1N 524 15.1 0.002 0.002 17.658 17.910 dbt_reshape 594 11.8 6.477 6.649 15.786 15.899 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.053 15.054 compute_QP_energies 1 7.0 0.000 0.000 11.906 11.906 compute_self_energy_cubic_gw 1 8.0 0.120 0.122 11.905 11.906 dbt_tas_reserve_blocks_index 3266 14.3 0.642 0.651 10.129 10.162 dbm_reserve_blocks 3634 15.3 9.767 9.790 9.767 9.790 dbt_crop 1042 12.0 6.434 6.531 8.631 8.795 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.790 8.790 dbt_reserve_blocks_index 2347 13.0 0.321 0.326 8.429 8.602 dbt_reserve_blocks_index_array 2289 12.1 0.011 0.011 8.227 8.381 mp_waitall_2 2656 15.9 7.541 7.544 7.541 7.544 dbt_tas_mm_2 251 15.0 0.002 0.003 7.509 7.509 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 7.056 7.056 dbt_communicate_buffer 594 12.8 0.011 0.012 6.850 6.856 scf_env_do_scf 1 3.0 0.000 0.000 6.040 6.040 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.040 6.040 contract_cubic_gw 21 9.0 0.000 0.000 5.640 5.640 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.456 5.484 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.282 5.304 dbt_tas_copy 511 11.5 2.467 2.528 4.317 4.512 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.394 4.438 multiply_cannon 30 9.1 0.007 0.007 4.204 4.245 multiply_cannon_loop 30 10.1 0.004 0.004 4.150 4.192 multiply_cannon_multrec 60 11.1 0.241 0.243 3.607 3.617 dbcsr_mm_accdrv_process 328 12.3 0.020 0.020 3.096 3.102 jit_kernel_multiply 17 11.6 3.069 3.075 3.069 3.075 qs_scf_new_mos 17 5.0 0.000 0.000 3.033 3.066 mp_sync 8688 11.6 2.538 2.744 2.538 2.744 trace_sigma_gw 21 9.0 0.376 0.382 2.716 2.716 get_2c_integrals 1 6.0 0.000 0.000 2.702 2.702 fft_wrap_pw1pw2 301 10.2 0.006 0.006 2.525 2.525 qs_ks_build_kohn_sham_matrix 18 6.9 0.002 0.002 2.481 2.481 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.452 2.452 rebuild_ks_matrix 17 6.0 0.000 0.000 2.445 2.445 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.221 0.229 2.260 2.415 convert_to_new_pgrid 2421 14.1 0.035 0.035 2.373 2.388 dbm_copy 1614 15.1 2.339 2.353 2.339 2.353 build_3c_integrals 5 6.0 1.456 1.478 2.084 2.239 dbt_split_copyback 70 10.6 0.875 0.890 2.150 2.164 rpa_num_int_RPA_matrix_operati 10 7.0 0.000 0.000 2.073 2.073 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=101.999, 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=45.717, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=26.063, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=9.767, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=7.541, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=6.477, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.434, yerr=0.0 Running RI-HFX_H2O-32.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-HFX_H2O-32_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.024 194.656 194.656 qs_forces 1 2.0 0.000 0.000 194.183 194.183 rebuild_ks_matrix 7 6.6 0.000 0.000 190.193 190.193 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 190.193 190.193 hfx_ks_matrix 7 8.6 0.000 0.000 186.247 186.247 dbt_total 849 11.0 0.009 0.009 137.543 137.543 hfx_ri_update_ks 7 9.6 0.000 0.000 105.806 105.806 hfx_ri_update_ks_Pmat 7 10.6 22.057 22.230 105.801 105.801 qs_energies 1 3.0 0.000 0.000 100.970 100.970 scf_env_do_scf 1 4.0 0.000 0.000 99.068 99.068 qs_ks_update_qs_env 8 6.0 0.000 0.000 97.025 97.026 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 93.175 93.175 hfx_ri_update_forces 1 7.0 1.041 1.044 80.439 80.440 dbt_contract 207 12.4 0.049 0.050 78.286 78.287 dbt_tas_total 369 13.4 0.076 0.077 64.709 64.709 dbt_tas_multiply 216 13.5 0.001 0.001 61.946 61.946 dbt_copy 423 11.8 0.045 0.046 54.649 54.816 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 53.866 53.866 dbt_tas_dbm 216 15.5 0.002 0.002 48.348 48.348 hfx_ri_forces_Pmat_3c 1 8.0 3.645 3.753 45.860 45.898 dbm_multiply 216 17.5 45.204 45.692 45.204 45.692 init_scf_loop 2 5.0 0.000 0.000 45.200 45.200 dbt_reshape 175 13.2 18.168 18.322 41.444 41.690 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 29.589 29.589 precalc_derivatives 1 8.0 1.828 1.843 28.265 28.265 mp_waitall_2 1022 16.5 21.429 21.598 21.429 21.598 dbt_tas_mm_2 91 16.5 0.001 0.001 20.429 20.429 dbt_tas_reserve_blocks_index 1323 15.4 1.649 1.657 17.833 18.014 dbt_communicate_buffer 175 14.2 0.004 0.004 17.526 17.653 dbm_reserve_blocks 1491 16.3 16.803 16.973 16.803 16.973 dbt_crop 372 13.7 12.547 12.625 16.222 16.249 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 16.206 16.206 build_3c_derivatives 3 9.0 2.425 2.457 15.642 15.644 dbt_tas_mm_3T 77 17.1 0.000 0.000 14.931 15.152 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 14.908 14.908 dbt_reserve_blocks_index 889 14.5 0.610 0.615 14.419 14.681 dbt_reserve_blocks_index_array 859 13.5 0.007 0.007 14.141 14.396 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 14.164 14.164 dbt_tas_mm_3N 37 15.4 0.000 0.000 10.451 10.737 dbt_tas_copy 248 12.5 4.289 4.296 8.087 8.158 mp_sync 2901 12.8 6.889 7.492 6.889 7.492 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.261 5.261 dbt_tas_replicate 168 15.1 2.272 2.300 5.076 5.089 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.524 4.528 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.660 1.668 4.431 4.438 dbt_tas_communicate_buffer 336 16.2 0.005 0.005 3.919 3.961 dbt_tas_reserve_blocks_templat 266 13.6 0.103 0.103 3.845 3.923 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=194.656, 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=70.995, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=45.204, 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=22.057, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=21.429, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=18.168, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=16.803, yerr=0.0 Running RI-MP2_ammonia.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-MP2_ammonia_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.011 104.595 104.595 qs_energies 1 2.0 0.000 0.000 104.411 104.411 mp2_main 1 3.0 0.000 0.000 97.498 97.498 mp2_gpw_main 1 4.0 0.001 0.001 97.107 97.107 mp2_ri_gpw_compute_in 1 5.0 0.550 0.556 52.149 52.182 mp2_ri_gpw_compute_en 1 5.0 0.098 0.098 44.894 44.926 mp2_ri_gpw_compute_in_loop 1 6.0 0.015 0.015 43.940 43.965 mp2_ri_gpw_compute_en_RI_loop 1 6.0 13.112 13.153 42.141 42.144 dbcsr_multiply_generic 2666 8.0 0.169 0.171 23.179 23.202 ao_to_mo_and_store_B_mult_1 1328 7.0 0.015 0.015 22.285 22.309 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.755 0.758 16.571 16.621 mp2_eri_3c_integrate_gpw 1328 7.0 0.019 0.020 15.884 15.914 local_gemm 1040 8.0 15.815 15.863 15.815 15.863 make_m2s 5332 9.0 0.056 0.058 12.939 12.981 make_images 5332 10.0 2.277 2.294 12.751 12.797 multiply_cannon 2666 9.0 0.420 0.424 9.552 9.567 hybrid_alltoall_any 6683 11.6 8.560 8.619 8.836 8.895 make_images_data 5332 11.0 0.074 0.074 8.752 8.809 multiply_cannon_loop 2666 10.0 0.200 0.203 8.276 8.278 integrate_v_rspace 1338 8.0 1.034 1.039 7.723 7.734 get_2c_integrals 1 6.0 0.004 0.004 7.644 7.661 fft_wrap_pw1pw2 26668 10.4 0.149 0.149 7.608 7.627 collocate_function 1328 8.0 5.038 5.052 7.088 7.099 compute_2c_integrals 1 7.0 0.007 0.008 7.085 7.087 compute_2c_integrals_loop_lm 1 8.0 0.015 0.023 6.814 6.907 mp2_eri_2c_integrate_gpw 1 9.0 2.064 2.106 6.799 6.901 mp2_ri_gpw_compute_en_comm 221 7.0 1.060 1.074 6.120 6.128 scf_env_do_scf 1 3.0 0.000 0.000 6.052 6.054 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.052 6.054 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.676 3.707 5.535 5.557 grid_integrate_task_list 1338 9.0 5.383 5.398 5.383 5.398 mp2_ri_gpw_compute_en_ener 1040 7.0 5.167 5.171 5.167 5.171 fft_wrap_pw1pw2_20 10647 11.4 0.023 0.023 4.442 4.464 multiply_cannon_multrec 2676 11.0 2.206 2.279 4.328 4.406 qs_scf_new_mos 10 5.0 0.000 0.000 4.394 4.399 mp_sendrecv_dm3 442 8.0 4.000 4.015 4.000 4.015 pw_gpu_r3dc1d_3d 13282 12.2 3.743 3.759 3.743 3.759 eigensolver 11 5.8 0.002 0.002 3.114 3.116 pw_gpu_c1dr3d_3d 13280 12.7 2.647 2.680 2.647 2.680 potential_pw2rs 2666 10.0 0.101 0.101 2.650 2.677 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.466 2.467 cp_fm_diag_elpa_base 11 7.8 2.379 2.399 2.465 2.465 replicate_iaK_2intgroup 1 6.0 2.155 2.206 2.298 2.348 copy_dbcsr_to_fm 1351 8.0 0.035 0.035 2.281 2.294 collocate_single_gaussian 1328 10.0 0.096 0.100 2.261 2.267 fill_local_i_aL 884 7.5 2.232 2.248 2.232 2.248 fft_wrap_pw1pw2_10 15957 11.5 0.020 0.021 2.231 2.237 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.149 2.189 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=104.595, 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=56.558, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=15.815, 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=13.112, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.56, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.383, 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=5.167, 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 0.078 0.080 201.867 201.867 qs_energies 1 2.0 0.000 0.000 200.745 200.746 scf_env_do_scf 1 3.0 0.000 0.000 187.411 187.411 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 187.411 187.411 qs_ks_update_qs_env 15 5.0 0.000 0.000 103.109 103.155 rebuild_ks_matrix 15 6.0 0.000 0.000 102.897 102.944 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 102.897 102.944 qs_vxc_create 15 8.0 0.001 0.001 60.459 60.519 qs_scf_new_mos 15 5.0 0.000 0.000 53.075 53.153 fft_wrap_pw1pw2 1086 10.0 0.027 0.028 52.310 52.498 calculate_dispersion_nonloc 15 9.0 10.991 11.130 51.968 52.030 eigensolver 15 6.0 0.002 0.002 43.360 43.391 sum_up_and_integrate 15 8.0 0.000 0.000 40.893 41.003 integrate_v_rspace 15 9.0 0.047 0.047 40.869 40.979 grid_integrate_task_list 15 10.0 34.012 34.059 34.012 34.059 qs_rho_update_rho_low 16 5.0 0.000 0.000 28.623 28.624 calculate_rho_elec 16 6.0 0.180 0.180 28.623 28.623 fft_wrap_pw1pw2_150 765 11.0 0.004 0.004 27.502 27.674 pw_gpu_c1dr3d_3d_ps 585 12.1 5.578 5.729 27.408 27.457 cp_fm_diag_elpa 15 7.0 0.000 0.000 26.056 26.061 cp_fm_diag_elpa_base 15 8.0 24.258 24.824 26.050 26.050 pw_gpu_r3dc1d_3d_ps 501 11.9 4.828 5.054 24.869 25.104 grid_collocate_task_list 16 7.0 17.304 17.332 17.304 17.332 cp_fm_cholesky_restore 45 7.0 15.410 16.124 15.410 16.124 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 12.868 12.928 density_rs2pw 16 7.0 0.002 0.002 11.125 11.149 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 9.994 9.994 mp_alltoall_z22v 1086 14.0 9.431 9.984 9.431 9.984 vdW_energy 15 10.0 9.532 9.568 9.532 9.568 pw_gpu_ffc 585 13.1 8.772 8.816 8.772 8.816 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.670 8.756 xc_vxc_pw_create 15 9.0 0.181 0.182 8.491 8.493 pw_gpu_cff 501 12.9 8.298 8.341 8.298 8.341 pw_gpu_sf 585 13.1 6.886 6.909 6.886 6.909 potential_pw2rs 15 10.0 0.007 0.007 6.811 6.873 copy_dbcsr_to_fm 16 5.9 0.001 0.001 6.663 6.765 pw_gpu_fg 501 12.9 6.503 6.511 6.503 6.511 x_to_yz 585 13.1 1.029 1.040 6.139 6.262 dbcsr_complete_redistribute 46 8.3 1.729 1.782 5.623 5.663 yz_to_x 501 12.9 0.865 0.874 5.186 5.595 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.393 5.403 xc_pw_derive 90 11.0 0.001 0.001 4.998 5.011 xc_rho_set_and_dset_create 15 10.0 0.133 0.136 4.936 4.953 build_core_ppnl 1 5.0 4.875 4.937 4.875 4.937 cp_fm_uplo_to_full 30 8.0 3.685 4.930 3.685 4.930 gspace_mixing 14 5.0 0.130 0.131 4.212 4.212 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=201.867, yerr=0.0 Plot: name="diag_cu144_broy_timings_6cpu_1gpu", title="Timings of diag_cu144_broy with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="rest", label="rest", y=99.892, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.012, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=24.258, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.304, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=15.41, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=10.991, 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 2.045 2.090 165.025 165.025 qs_energies 1 2.0 0.000 0.000 162.853 162.853 ls_scf 1 3.0 0.000 0.000 155.698 155.699 ls_scf_main 1 4.0 0.000 0.001 143.962 143.962 density_matrix_trs4 5 5.0 0.004 0.004 115.398 115.400 dbcsr_multiply_generic 95 6.2 0.164 0.166 100.151 100.197 multiply_cannon 95 7.2 2.097 2.136 70.031 70.428 multiply_cannon_loop 95 8.2 0.173 0.174 58.860 59.248 multiply_cannon_multrec 190 9.2 44.993 45.359 50.288 50.664 ls_scf_dm_to_ks 5 5.0 0.000 0.000 26.685 26.687 make_m2s 190 7.2 0.015 0.015 25.536 25.537 make_images 190 8.2 5.461 5.644 24.981 24.984 matrix_ls_to_qs 5 6.0 0.000 0.000 17.492 17.518 dbcsr_complete_redistribute 11 7.5 10.494 10.521 14.888 14.915 matrix_decluster 5 7.0 0.000 0.000 13.569 13.595 arnoldi_extremal 6 6.2 0.000 0.000 11.556 11.557 arnoldi_normal_ev 6 7.2 0.005 0.005 11.556 11.557 build_subspace 12 8.2 0.032 0.033 11.298 11.298 make_images_data 190 9.2 0.006 0.006 11.006 11.254 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.169 11.197 hybrid_alltoall_any 201 10.0 7.084 7.423 10.610 10.840 rebuild_ks_matrix 6 7.2 0.000 0.000 10.792 10.795 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.792 10.795 build_dftb_coulomb 6 9.2 0.799 0.805 10.479 10.481 dbcsr_matrix_vector_mult 310 9.0 0.075 0.075 10.240 10.395 ls_scf_init_scf 1 4.0 0.000 0.000 9.922 9.922 dbcsr_matrix_vector_mult_local 310 10.0 9.749 9.904 9.753 9.908 tb_ewald_overlap 6 10.2 9.256 9.443 9.256 9.443 calculate_norms 380 9.2 7.996 8.030 7.996 8.030 ls_scf_init_matrix_S 1 5.0 0.000 0.000 7.907 7.907 dbcsr_finalize 277 7.6 0.098 0.105 7.733 7.769 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 7.172 7.175 dbcsr_merge_all 247 8.6 1.543 1.607 7.119 7.134 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.093 7.093 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.511 6.541 build_neighbor_lists_sab_tbe 1 5.0 6.316 6.346 6.316 6.346 setup_rec_index_2d 190 8.2 5.008 5.022 5.008 5.022 dbcsr_copy 443 8.0 0.917 0.948 4.851 4.883 dbcsr_special_finalize 285 9.2 0.005 0.005 4.767 4.788 dbcsr_add_d 130 6.0 0.001 0.001 4.510 4.588 dbcsr_add_anytype 130 7.0 1.884 1.884 4.510 4.587 dbcsr_sort_indices 643 10.1 4.520 4.529 4.520 4.529 mp_waitall_1 2666 10.6 3.882 4.490 3.882 4.490 dbcsr_mm_accdrv_process 8119 10.0 0.470 0.475 4.239 4.252 dbcsr_dot 66 6.3 3.827 3.831 4.133 4.176 dbcsr_copy_into_existing 5 8.0 3.922 3.923 3.922 3.923 dbcsr_data_new 3509 9.3 3.816 3.912 3.816 3.912 dbcsr_mm_accdrv_process_sort 8119 11.0 3.769 3.777 3.769 3.777 tree_to_linear_d 11 10.5 3.560 3.568 3.560 3.568 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=165.025, 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=82.537, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=44.993, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=10.494, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=9.749, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.256, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.996, yerr=0.0 Running dbcsr.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/dbcsr_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.004 0.005 49.275 49.275 lib_test 1 2.0 0.000 0.000 49.262 49.270 dbcsr_run_tests 3 3.0 0.000 0.000 49.261 49.268 test_multiplies_multiproc 3 4.0 0.001 0.001 38.103 38.276 dbcsr_multiply_generic 9 5.0 0.002 0.002 29.359 29.365 multiply_cannon 9 6.0 0.022 0.022 19.331 19.771 multiply_cannon_loop 9 7.0 0.003 0.003 17.884 18.223 multiply_cannon_multrec 18 8.0 9.498 9.805 16.660 16.983 dbcsr_make_random_matrix 9 4.0 7.588 7.592 11.015 11.185 dbcsr_finalize 27 5.7 0.001 0.001 7.597 7.774 dbcsr_merge_all 18 6.5 3.679 3.686 7.482 7.657 dbcsr_mm_accdrv_process 8199 9.0 1.186 1.386 6.946 6.964 dbcsr_redistribute 9 5.0 3.600 3.650 6.082 6.102 make_m2s 18 6.0 0.001 0.001 5.121 5.126 make_images 18 7.0 0.347 0.348 5.086 5.089 dbcsr_mm_accdrv_process_sort 8199 10.0 4.723 4.748 4.723 4.748 make_images_data 18 8.0 0.001 0.001 3.037 3.043 hybrid_alltoall_any 18 9.0 2.509 2.510 2.996 3.002 mp_alltoall_d11v 27 6.0 2.181 2.205 2.181 2.205 dbcsr_data_copy_aa2 18 7.5 1.799 1.961 1.799 1.961 tree_to_linear_d 9 7.0 1.866 1.874 1.866 1.874 dbcsr_data_release 507 7.7 1.416 1.423 1.416 1.423 jit_kernel_multiply 6 10.0 1.037 1.232 1.037 1.232 dbcsr_data_new 354 7.4 0.975 1.097 0.975 1.097 dbcsr_checksum 6 5.0 1.000 1.004 1.013 1.013 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=49.275, 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=20.186999999999998, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.498, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.588, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.723, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.679, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.6, 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 0.057 0.060 207.223 207.224 qs_mol_dyn_low 1 2.0 0.004 0.004 205.671 205.706 qs_forces 6 3.8 0.001 0.001 128.851 128.851 qs_energies 6 4.8 0.001 0.001 121.592 121.592 scf_env_do_scf 6 5.8 0.000 0.000 114.896 114.896 scf_env_do_scf_inner_loop 113 6.2 0.006 0.008 107.756 107.756 velocity_verlet 5 3.0 0.003 0.003 99.199 99.248 rebuild_ks_matrix 119 8.1 0.000 0.000 88.880 88.882 qs_ks_build_kohn_sham_matrix 119 9.1 0.020 0.020 88.880 88.882 qs_ks_update_qs_env 119 7.3 0.001 0.001 83.879 83.881 fft_wrap_pw1pw2 2059 12.4 0.044 0.044 69.824 69.885 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 66.942 67.016 qs_vxc_create 119 10.1 0.004 0.004 56.135 56.137 xc_vxc_pw_create 119 11.1 1.541 1.545 56.131 56.134 qmmm_el_coupling 6 3.8 0.000 0.000 40.861 40.869 qmmm_elec_with_gaussian 6 4.8 0.022 0.022 40.855 40.863 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 38.288 39.607 xc_pw_derive 714 13.1 0.009 0.009 39.166 39.218 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.527 10.541 37.541 37.542 qmmm_elec_gaussian_low_G 6 6.8 33.376 34.710 33.376 34.710 qmmm_forces 6 3.8 0.001 0.001 33.168 33.168 qmmm_forces_with_gaussian 6 4.8 0.023 0.023 32.576 32.674 pw_gpu_r3dc1d_3d_ps 964 14.0 9.475 9.480 32.227 32.290 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 31.201 31.296 xc_rho_set_and_dset_create 119 12.1 2.481 2.485 27.997 28.021 xc_pw_divergence 119 12.1 0.005 0.005 26.188 26.216 qmmm_forces_gaussian_low_G 6 6.8 26.139 26.190 26.139 26.190 qs_rho_update_rho_low 119 7.3 0.001 0.001 23.476 23.700 calculate_rho_elec 119 8.3 1.106 1.106 23.475 23.699 mp_alltoall_z22v 2059 16.4 17.745 17.837 17.745 17.837 density_rs2pw 119 9.3 0.008 0.008 17.260 17.492 sum_up_and_integrate 119 10.1 0.002 0.002 16.278 16.284 integrate_v_rspace 119 11.1 0.020 0.021 16.089 16.095 x_to_yz 1095 15.8 2.331 2.353 11.979 11.995 dbcsr_multiply_generic 2598 12.3 0.100 0.102 11.226 11.422 potential_pw2rs 119 12.1 0.034 0.034 10.381 10.383 yz_to_x 964 15.0 1.785 1.791 9.883 9.930 multiply_cannon 2598 13.3 0.228 0.230 9.591 9.870 multiply_cannon_loop 2598 14.3 0.261 0.262 9.092 9.367 qs_ks_ddapc 119 10.1 0.002 0.002 9.305 9.314 pw_gpu_sf 1095 15.8 8.558 8.565 8.558 8.565 pw_gpu_fg 964 15.0 7.843 7.868 7.843 7.868 init_scf_loop 6 6.8 0.000 0.000 7.136 7.136 qs_scf_new_mos 113 7.2 0.001 0.001 7.075 7.076 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.074 7.075 ot_scf_mini 113 9.2 0.002 0.002 6.781 6.782 multiply_cannon_multrec 5196 15.3 3.216 3.235 6.673 6.676 pw_gpu_ffc 1095 15.8 6.459 6.462 6.459 6.462 grid_integrate_task_list 119 12.1 5.687 5.692 5.687 5.692 xc_functional_eval 238 13.1 0.003 0.003 5.271 5.301 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.062 5.106 qmmm_forces_with_gaussian_LG 6 7.8 5.062 5.106 5.062 5.106 grid_collocate_task_list 119 9.3 5.077 5.097 5.077 5.097 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.032 5.032 pw_gpu_cff 964 15.0 4.959 4.964 4.959 4.964 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 4.912 4.927 qmmm_elec_with_gaussian_LG 6 7.8 4.912 4.927 4.912 4.927 pw_poisson_solve 125 9.9 0.003 0.003 4.790 4.793 ot_mini 113 10.2 0.001 0.001 4.723 4.725 init_scf_run 6 5.8 0.000 0.000 4.531 4.531 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.531 4.531 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=207.223, yerr=0.0 Plot: name="MQAE_single_node_timings_6cpu_1gpu", title="Timings of MQAE_single_node with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="rest", label="rest", y=109.96100000000001, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=33.376, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=26.139, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=17.745, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.527, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.475, yerr=0.0 Summary: Performance test took 39 minutes. Status: OK ---> Removed intermediate container e8180ccf7a2b ---> 98c2af1e3b2c Step 45/46 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 2513e0bd2fd2 ---> Removed intermediate container 2513e0bd2fd2 ---> e4ef7325882a Step 46/46 : ENTRYPOINT [] ---> Running in ebc5f6c12d7e ---> Removed intermediate container ebc5f6c12d7e ---> 42d2cb42d9da [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 42d2cb42d9da 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: 2026-07-04 07:07:04+00:00