StartDate: 2026-08-15 07:13:00+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 5b7fc9f979ccef72dac35063e9ffc06107067be8 CommitTime: 2026-08-14 23:32:12 +0200 CommitAuthor: Matthias Krack CommitSubject: Update toolchain tester to GROMACS v2026.3 (#5746) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=5b7fc9f979ccef72dac35063e9ffc06107067be8 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 425MB Step 1/47 : FROM nvidia/cuda:12.9.1-devel-ubuntu24.04 12.9.1-devel-ubuntu24.04: Pulling from nvidia/cuda 32f112e3802c: Pulling fs layer 644e9b203583: Pulling fs layer 02559cd4bc8d: Pulling fs layer 2cd52cbb1ebe: Pulling fs layer 6e8af4fd0a07: Pulling fs layer 15a17189b2df: Pulling fs layer 02cb0e091e33: Pulling fs layer 9c3d619183d2: Pulling fs layer 7f7602a82106: Pulling fs layer 5a2aba542b08: Pulling fs layer 6cb9b761b877: Pulling fs layer 15a17189b2df: Waiting 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 2cd52cbb1ebe: Waiting 6e8af4fd0a07: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Verifying Checksum 9c3d619183d2: Download complete 7f7602a82106: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 6cb9b761b877: Verifying Checksum 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: Verifying Checksum 15a17189b2df: Download complete 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/47 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/47 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/47 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/47 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/47 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/47 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> ae920e0abda3 Step 8/47 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 94839a704e2d Step 9/47 : RUN mkdir scripts ---> Using cache ---> 433a8b0a0499 Step 10/47 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./scripts/ ---> Using cache ---> da60dbc45fc4 Step 11/47 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 49999c876b23 Step 12/47 : RUN ./install_cp2k_toolchain.sh --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --with-libgint=install --with-sirius=install --gpu-ver=V100 --dry-run ---> Using cache ---> 0e84855041d7 Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 7511592aadf5 Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 47a8c9244a17 Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> d924091bbd1f Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 3daa2c67d372 Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 735e8539abf8 Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> ce67811fa729 Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> eb9eae86c925 Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> dbf035bfbafe Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 1bd770af7544 Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> e34ab0170bf9 Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 28c5c25b5fb3 Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 9736661be586 Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 94c3eda6bf31 Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 137c6aede476 Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> a4e9e9791b91 Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> 2200b689bd47 Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> 98e4b170f0f6 Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 7ba01a541d98 Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> 2d173f5ac8ed Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> 9505d25cc9b2 Step 33/47 : WORKDIR /opt/cp2k ---> Using cache ---> aef8e44c6b66 Step 34/47 : COPY ./src ./src ---> 1a1c4afd4781 Step 35/47 : COPY ./data ./data ---> 529fbe621972 Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> d023571b0be9 Step 37/47 : COPY ./cmake ./cmake ---> 32a088e6a782 Step 38/47 : COPY ./CMakeLists.txt . ---> 7987a9871b89 Step 39/47 : COPY ./CMakePresets.json . ---> 7a73860f303e Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 4887fd90abd6 Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 1ccfd0aca213 ==================== 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 (13.3s) -- Generating done (0.6s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 1ccfd0aca213 ---> 91087321aa35 Step 42/47 : COPY ./benchmarks ./benchmarks ---> 8afc7a0edd75 Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> 59bd0342292e Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 1bbeb2064b96 Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 7f7a20dbd4df ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 cosma libxs libxsmm dbcsr_acc spglib openblas libdftd4 s_dftd3 mctc-lib tblite sirius offload_cuda spla_gemm_offloading libvdwxc hdf5 libGint ========== Checking Benchmark Inputs ========= Found 83 input files and 0 errors. ========== Running Performance Test ========== Plot: name="total_timings_6cpu_1gpu", title="Total Timings with 6 CPU Cores and 1 GPU", ylabel="time [s]" Running H2O-64.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.028 103.297 103.297 qs_mol_dyn_low 1 2.0 0.004 0.005 102.855 102.858 qs_forces 11 3.9 0.002 0.002 102.803 102.803 qs_energies 11 4.9 0.001 0.001 91.427 91.428 scf_env_do_scf 11 5.9 0.001 0.001 75.681 75.681 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 64.700 64.700 velocity_verlet 10 3.0 0.002 0.002 63.511 63.530 rebuild_ks_matrix 119 8.3 0.001 0.001 27.944 27.946 qs_ks_build_kohn_sham_matrix 119 9.3 0.022 0.022 27.943 27.945 dbcsr_multiply_generic 2286 12.5 0.152 0.154 26.072 26.137 qs_ks_update_qs_env 119 7.6 0.001 0.002 25.912 25.915 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.566 22.590 calculate_rho_elec 119 8.7 0.900 0.911 22.565 22.590 qs_scf_new_mos 108 7.5 0.001 0.001 21.332 21.351 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.331 21.350 ot_scf_mini 108 9.5 0.003 0.003 19.319 19.322 fft_wrap_pw1pw2 1201 11.6 0.023 0.023 17.363 17.399 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.966 14.989 sum_up_and_integrate 119 10.3 0.005 0.005 14.767 14.865 integrate_v_rspace 119 11.3 0.359 0.362 14.669 14.767 multiply_cannon 2286 13.5 0.339 0.341 13.182 13.214 multiply_cannon_loop 2286 14.5 0.284 0.284 12.055 12.092 density_rs2pw 119 9.7 0.008 0.009 11.238 11.349 ot_mini 108 10.5 0.001 0.001 11.212 11.214 make_m2s 4572 13.5 0.047 0.048 11.180 11.185 make_images 4572 14.5 1.181 1.197 10.995 11.000 init_scf_loop 11 6.9 0.000 0.000 10.895 10.895 grid_collocate_task_list 119 9.7 10.391 10.462 10.391 10.462 pw_gpu_r3dc1d_3d_ps 606 13.1 2.434 2.444 8.908 8.917 pw_gpu_c1dr3d_3d_ps 595 14.2 2.308 2.330 8.426 8.471 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.082 8.202 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.967 7.967 grid_integrate_task_list 119 12.3 7.624 7.723 7.624 7.723 prepare_preconditioner 11 7.9 0.000 0.000 7.525 7.525 make_preconditioner 11 8.9 0.000 0.000 7.525 7.525 init_scf_run 11 5.9 0.000 0.000 7.099 7.099 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.098 7.098 qs_ot_get_derivative 108 11.5 0.002 0.002 6.836 6.837 potential_pw2rs 119 12.3 0.038 0.039 6.686 6.687 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.408 6.665 hybrid_alltoall_any 4725 16.4 4.847 4.858 6.656 6.662 multiply_cannon_multrec 4572 15.5 2.100 2.118 6.505 6.533 make_images_data 4572 15.5 0.058 0.058 6.509 6.517 mp_alltoall_z22v 1201 15.6 4.441 4.468 4.441 4.468 ot_diis_step 108 11.5 0.006 0.006 4.352 4.352 build_core_ppl_forces 11 5.9 4.092 4.182 4.092 4.182 wfi_extrapolate 11 7.9 0.001 0.001 4.144 4.144 build_core_hamiltonian_matrix 11 6.9 0.001 0.002 4.042 4.084 dbcsr_mm_accdrv_process 9594 16.2 0.943 1.541 3.993 4.001 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.784 3.786 apply_single 119 13.6 0.001 0.001 3.784 3.785 mp_waitall_1 64495 16.9 3.715 3.738 3.715 3.738 dbcsr_complete_redistribute 329 12.2 1.269 1.276 3.327 3.587 calculate_dm_sparse 119 9.5 0.001 0.001 3.494 3.517 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.488 3.508 qs_ot_get_p 119 10.4 0.002 0.002 3.482 3.486 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.168 3.168 multiply_cannon_sync_h2d 4572 15.5 3.095 3.119 3.095 3.119 jit_kernel_multiply 13 15.6 2.425 3.030 2.425 3.030 transfer_rs2pw 487 10.6 0.008 0.009 2.714 2.847 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.835 2.835 yz_to_x 606 14.1 0.461 0.464 2.720 2.735 pw_poisson_solve 119 10.3 0.003 0.003 2.697 2.698 x_to_yz 595 15.2 0.494 0.496 2.677 2.683 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.662 2.664 qs_create_task_list 11 7.9 0.000 0.000 2.594 2.612 generate_qs_task_list 11 8.9 1.213 1.223 2.594 2.611 calculate_first_density_matrix 1 7.0 0.000 0.000 2.489 2.489 cp_fm_cholesky_invert 11 10.9 2.415 2.415 2.415 2.415 transfer_rs2pw_140 130 11.5 1.611 1.630 2.260 2.404 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.379 2.381 pw_gpu_fg 606 14.1 2.289 2.307 2.289 2.307 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.302 2.305 qs_ot_p2m_diag 50 11.0 0.088 0.090 2.262 2.263 build_core_ppl 11 7.9 2.084 2.113 2.084 2.113 dbcsr_special_finalize 6858 15.5 0.041 0.041 2.086 2.093 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=103.297, 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=71.902, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.391, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.624, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.847, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.441, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.092, 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 94.950 94.950 qs_mol_dyn_low 1 2.0 0.004 0.005 94.501 94.504 qs_forces 11 3.9 0.002 0.002 94.451 94.451 qs_energies 11 4.9 0.001 0.001 83.061 83.064 scf_env_do_scf 11 5.9 0.001 0.001 66.745 66.745 velocity_verlet 10 3.0 0.002 0.002 59.815 59.833 scf_env_do_scf_inner_loop 96 6.5 0.005 0.008 55.513 55.513 rebuild_ks_matrix 107 8.3 0.001 0.001 25.565 25.568 qs_ks_build_kohn_sham_matrix 107 9.3 0.020 0.020 25.564 25.567 dbcsr_multiply_generic 1966 12.4 0.134 0.135 23.660 23.700 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.401 23.402 qs_scf_new_mos 96 7.5 0.001 0.001 19.026 19.032 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.025 19.031 qs_rho_update_rho_low 107 7.7 0.001 0.001 18.003 18.016 calculate_rho_elec 107 8.7 0.808 0.811 18.002 18.015 ot_scf_mini 96 9.5 0.003 0.003 17.243 17.244 fft_wrap_pw1pw2 1081 11.6 0.021 0.021 15.680 15.727 sum_up_and_integrate 107 10.3 0.004 0.004 13.701 13.726 integrate_v_rspace 107 11.3 0.325 0.325 13.612 13.636 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.493 13.501 multiply_cannon 1966 13.4 0.302 0.304 12.052 12.083 init_scf_loop 11 6.9 0.000 0.000 11.146 11.146 multiply_cannon_loop 1966 14.4 0.242 0.243 11.082 11.096 density_rs2pw 107 9.7 0.007 0.008 10.156 10.281 ot_mini 96 10.5 0.001 0.001 10.097 10.099 make_m2s 3932 13.4 0.041 0.041 10.093 10.095 make_images 3932 14.4 1.071 1.081 9.927 9.930 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.891 8.891 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.070 8.205 pw_gpu_r3dc1d_3d_ps 546 13.1 2.198 2.217 8.072 8.084 prepare_preconditioner 11 7.9 0.000 0.000 7.730 7.736 make_preconditioner 11 8.9 0.000 0.000 7.730 7.736 pw_gpu_c1dr3d_3d_ps 535 14.2 2.069 2.087 7.581 7.640 grid_integrate_task_list 107 12.3 7.260 7.283 7.260 7.283 grid_collocate_task_list 107 9.7 7.010 7.104 7.010 7.104 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.527 6.789 init_scf_run 11 5.9 0.000 0.000 6.751 6.751 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.750 6.750 qs_ot_get_derivative 96 11.5 0.002 0.002 6.206 6.206 multiply_cannon_multrec 3932 15.4 1.838 1.850 6.068 6.072 hybrid_alltoall_any 4079 16.3 4.392 4.401 6.008 6.029 potential_pw2rs 107 12.3 0.034 0.035 6.027 6.027 make_images_data 3932 15.4 0.050 0.051 5.872 5.887 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.416 4.548 build_core_ppl_forces 11 5.9 4.085 4.187 4.085 4.187 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.085 4.133 mp_alltoall_z22v 1081 15.6 3.982 4.000 3.982 4.000 dbcsr_mm_accdrv_process 8450 16.1 0.932 1.238 3.880 3.881 wfi_extrapolate 11 7.9 0.001 0.001 3.875 3.875 ot_diis_step 96 11.5 0.005 0.005 3.869 3.869 dbcsr_complete_redistribute 317 12.2 1.299 1.315 3.550 3.825 qs_create_task_list 11 7.9 0.000 0.000 3.527 3.607 generate_qs_task_list 11 8.9 1.488 1.502 3.526 3.606 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.429 3.431 apply_single 107 13.6 0.001 0.001 3.429 3.431 mp_waitall_1 55487 16.8 3.299 3.303 3.299 3.303 calculate_dm_sparse 107 9.5 0.001 0.001 3.199 3.209 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.182 3.183 qs_ot_get_p 107 10.4 0.001 0.001 3.028 3.029 multiply_cannon_sync_h2d 3932 15.4 2.849 2.877 2.849 2.877 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.796 2.818 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.787 2.789 jit_kernel_multiply 12 15.6 2.386 2.693 2.386 2.693 transfer_rs2pw 439 10.6 0.008 0.008 2.484 2.640 yz_to_x 546 14.1 0.420 0.423 2.448 2.467 pw_poisson_solve 107 10.3 0.003 0.003 2.448 2.454 calculate_first_density_matrix 1 7.0 0.000 0.000 2.424 2.424 x_to_yz 535 15.2 0.450 0.453 2.403 2.411 cp_fm_cholesky_invert 11 10.9 2.358 2.358 2.358 2.358 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.256 2.257 transfer_rs2pw_140 118 11.5 1.467 1.479 2.074 2.242 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.205 2.225 build_core_ppl 11 7.9 2.133 2.171 2.133 2.171 pw_gpu_fg 546 14.1 2.092 2.121 2.092 2.121 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.080 2.080 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.763 2.030 build_kinetic_matrix_low 22 6.9 1.886 1.898 1.984 1.997 qs_ot_p2m_diag 44 11.0 0.078 0.080 1.976 1.978 build_overlap_matrix_low 22 6.9 1.836 1.843 1.926 1.934 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=94.95, 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=68.221, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.26, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=7.01, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.392, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.085, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=3.982, 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 0.041 0.042 248.072 248.072 qs_mol_dyn_low 1 2.0 0.004 0.005 247.301 247.304 qs_forces 11 3.9 0.002 0.002 247.249 247.249 qs_energies 11 4.9 0.001 0.001 214.626 214.628 velocity_verlet 10 3.0 0.001 0.002 194.966 194.985 scf_env_do_scf 11 5.9 0.001 0.002 193.105 193.106 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 168.532 168.532 rebuild_ks_matrix 117 8.5 0.001 0.001 127.861 127.869 qs_ks_build_kohn_sham_matrix 117 9.5 0.022 0.023 127.860 127.868 qs_ks_update_qs_env 120 7.8 0.001 0.002 113.687 113.694 fft_wrap_pw1pw2 2000 12.9 0.046 0.047 71.978 72.071 fft_wrap_pw1pw2_200 1298 14.3 0.009 0.009 68.226 68.295 qs_vxc_create 117 10.5 0.002 0.003 68.056 68.074 xc_vxc_pw_create 117 11.5 1.508 1.525 68.054 68.072 qs_rho_update_rho_low 117 7.9 0.001 0.001 62.411 62.421 calculate_rho_elec 117 8.9 1.267 1.276 62.410 62.420 sum_up_and_integrate 117 10.5 0.006 0.006 45.160 45.224 integrate_v_rspace 117 11.5 0.223 0.224 44.974 45.039 grid_collocate_task_list 117 9.9 42.119 42.281 42.119 42.281 xc_pw_derive 702 13.5 0.010 0.011 39.935 39.988 xc_rho_set_and_dset_create 117 12.5 0.947 0.959 39.550 39.711 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.876 10.948 38.390 38.394 pw_gpu_r3dc1d_3d_ps 947 14.5 9.849 9.965 33.529 33.618 grid_integrate_task_list 117 12.5 33.449 33.508 33.449 33.508 xc_pw_divergence 117 12.5 0.006 0.006 26.560 26.649 init_scf_loop 14 6.8 0.000 0.001 24.507 24.507 mp_alltoall_z22v 2000 16.9 19.296 19.719 19.296 19.719 density_rs2pw 117 9.9 0.010 0.010 18.985 19.169 dbcsr_multiply_generic 2035 12.5 0.147 0.150 18.495 18.562 xc_functional_eval 117 13.5 0.002 0.002 17.945 18.061 pbe_lda_eval 117 14.5 17.943 18.059 17.943 18.059 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 17.527 17.618 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.981 14.981 qs_scf_new_mos 106 7.8 0.001 0.001 13.724 13.733 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.723 13.733 x_to_yz 1053 16.2 2.455 2.462 12.694 12.854 ot_scf_mini 106 9.8 0.003 0.003 12.287 12.293 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.880 11.880 potential_pw2rs 117 12.5 0.061 0.061 11.302 11.309 yz_to_x 947 15.5 1.809 1.811 10.865 11.123 multiply_cannon 2035 13.5 0.311 0.315 9.307 9.318 init_scf_run 11 5.9 0.000 0.000 9.140 9.140 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.140 9.140 build_core_ppl_forces 11 5.9 8.966 9.050 8.966 9.050 prepare_preconditioner 14 7.8 0.000 0.000 8.665 8.669 make_preconditioner 14 8.8 0.000 0.000 8.665 8.669 pw_gpu_sf 1053 16.2 8.615 8.663 8.615 8.663 multiply_cannon_loop 2035 14.5 0.260 0.264 8.264 8.282 pw_gpu_fg 947 15.5 7.976 8.026 7.976 8.026 make_m2s 4070 13.5 0.047 0.047 7.649 7.661 build_core_hamiltonian_matrix 11 6.9 0.001 0.002 7.599 7.600 ot_mini 106 10.8 0.001 0.001 7.472 7.480 make_images 4070 14.5 1.014 1.016 7.462 7.471 wfi_extrapolate 11 7.9 0.002 0.002 7.138 7.138 pw_gpu_ffc 1053 16.2 6.186 6.222 6.186 6.222 build_overlap_matrix_low 22 6.9 5.400 5.426 5.479 5.506 build_kinetic_matrix_low 22 6.9 5.409 5.410 5.502 5.503 pw_gpu_cff 947 15.5 4.774 4.777 4.774 4.777 pw_poisson_solve 117 10.5 0.003 0.003 4.745 4.752 qs_ot_get_derivative 106 11.8 0.002 0.002 4.639 4.646 transfer_rs2pw 479 10.8 0.009 0.010 4.408 4.571 make_full_single_inverse 14 9.8 0.002 0.002 4.380 4.381 multiply_cannon_multrec 4070 15.5 1.743 1.757 4.344 4.358 pw_derive 1053 13.8 4.042 4.068 4.042 4.068 make_images_data 4070 15.5 0.055 0.057 3.994 4.010 hybrid_alltoall_any 4213 16.4 2.791 2.803 3.981 3.996 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.886 3.894 transfer_rs2pw_200 128 11.7 2.652 2.708 3.660 3.837 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.521 3.672 mp_waitall_1 57459 16.9 3.469 3.562 3.469 3.562 build_core_ppl 11 7.9 3.457 3.481 3.457 3.481 transfer_pw2rs 479 13.4 0.006 0.006 3.145 3.149 ot_diis_step 106 11.8 0.005 0.005 2.811 2.811 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.785 2.785 dbcsr_sym_matrix_vector_mult 1269 12.5 0.038 0.038 2.748 2.749 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.709 2.713 pw_copy 1755 13.0 2.667 2.667 2.667 2.667 gev_build_subspace 23 11.5 0.010 0.010 2.572 2.572 qs_create_task_list 11 7.9 0.000 0.000 2.558 2.562 generate_qs_task_list 11 8.9 1.430 1.448 2.558 2.562 transfer_pw2rs_200 128 14.1 1.619 1.631 2.515 2.522 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.400 2.410 apply_single 120 13.8 0.001 0.001 2.399 2.409 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.360 2.369 2.366 2.376 dbcsr_complete_redistribute 323 11.8 0.909 0.939 2.186 2.353 dbcsr_mm_accdrv_process 9388 16.2 0.583 0.823 2.315 2.350 calculate_dm_sparse 117 9.7 0.001 0.001 2.153 2.156 pw_poisson_set 118 11.5 0.005 0.005 2.110 2.118 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.060 2.065 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 2.002 2.004 pw_integral_ab_c1d_c1d_gs 117 11.5 1.857 1.869 1.885 1.886 multiply_cannon_sync_h2d 4070 15.5 1.768 1.871 1.768 1.871 qs_ot_get_p 120 10.5 0.001 0.001 1.712 1.713 pw_axpy 1170 12.0 1.572 1.572 1.572 1.572 dbcsr_special_finalize 6105 15.5 0.036 0.036 1.514 1.520 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.495 1.499 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.465 1.495 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.336 1.486 jit_kernel_multiply 13 15.1 1.202 1.417 1.202 1.417 dbcsr_merge_single_wm 4070 16.5 0.139 0.140 1.396 1.402 multiply_cannon_metrocomm1 4070 15.5 0.013 0.013 1.292 1.399 cp_fm_cholesky_invert 14 10.8 1.397 1.397 1.397 1.397 mp_sendrecv_dv 479 12.8 1.241 1.347 1.241 1.347 dbcsr_dot 1125 12.2 1.199 1.217 1.286 1.299 calculate_rho_core 11 7.9 0.172 0.174 1.273 1.282 calculate_first_density_matrix 1 7.0 0.000 0.000 1.191 1.191 transfer_dbcsr_to_fm 14 10.8 0.001 0.001 0.955 0.982 dbcsr_sort_data 4070 17.5 0.977 0.981 0.977 0.981 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.952 0.955 dbcsr_finalize 4628 13.9 0.062 0.063 0.923 0.946 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.764 0.912 dbcsr_copy 7812 13.3 0.202 0.203 0.829 0.842 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.836 0.837 dbcsr_merge_all 4098 15.1 0.188 0.192 0.812 0.832 build_core_ppnl_forces 11 5.9 0.807 0.827 0.807 0.827 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.806 0.808 calculate_ptrace_kp 234 9.5 0.001 0.001 0.805 0.807 mp_alltoall_d11v 1899 13.8 0.791 0.802 0.791 0.802 grid_create_task_list 11 9.9 0.789 0.799 0.789 0.799 qs_ot_p2m_diag 19 11.0 0.037 0.037 0.798 0.798 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.726 0.748 cp_fm_cholesky_decompose 28 10.5 0.717 0.744 0.717 0.744 qs_init_subsys 1 2.0 0.001 0.001 0.684 0.684 qs_env_setup 1 3.0 0.000 0.000 0.675 0.677 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.675 0.676 pw_env_rebuild 1 5.0 0.000 0.000 0.675 0.676 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.673 0.673 make_images_pack 4070 15.5 0.644 0.646 0.658 0.661 pw_grid_setup 4 6.0 0.000 0.000 0.649 0.651 cp_fm_uplo_to_full 47 13.4 0.484 0.640 0.484 0.640 pw_grid_setup_internal 4 7.0 0.008 0.008 0.638 0.640 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.638 0.639 cp_fm_diag_elpa_base 19 14.0 0.627 0.631 0.637 0.638 transfer_rs2pw_70 117 11.9 0.397 0.398 0.578 0.592 dbcsr_copy_into_existing 22 7.9 0.568 0.580 0.569 0.581 make_basis_sm 14 9.3 0.001 0.001 0.575 0.576 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.559 0.562 acc_transpose_blocks 4070 15.5 0.025 0.025 0.546 0.550 dbcsr_mm_accdrv_process_sort 9388 17.2 0.531 0.540 0.531 0.540 pw_zero 585 13.0 0.526 0.527 0.526 0.527 pw_grid_sort 4 8.0 0.373 0.377 0.501 0.507 mp_sum_d 3821 11.6 0.448 0.493 0.448 0.493 transfer_pw2rs_70 117 14.5 0.319 0.320 0.488 0.492 dbcsr_sort_indices 10929 16.5 0.443 0.447 0.443 0.447 parallel_gemm_fm_cosma 96 8.9 0.424 0.426 0.424 0.426 compute_matrix_w 11 5.9 0.000 0.000 0.411 0.412 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.411 0.412 reorthogonalize_vectors 10 9.0 0.000 0.000 0.407 0.407 dbcsr_data_copy_aa2 2343 15.5 0.395 0.403 0.395 0.403 ot_scf_init 14 7.8 0.002 0.002 0.396 0.398 mp_sum_l 6134 13.5 0.344 0.375 0.344 0.375 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.230 0.231 0.351 0.353 mp_alltoall_i22 633 13.6 0.206 0.343 0.206 0.343 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.336 0.343 dbcsr_desymmetrize_deep 143 11.8 0.091 0.091 0.339 0.342 dbcsr_add_d 1795 13.1 0.003 0.003 0.330 0.333 dbcsr_add_anytype 1795 14.1 0.174 0.177 0.326 0.330 distribute_tasks 11 9.9 0.323 0.326 0.323 0.326 integrate_v_core_rspace 11 7.9 0.071 0.072 0.315 0.322 setup_rec_index_2d 4070 14.5 0.306 0.314 0.306 0.314 pw_scale 468 12.0 0.296 0.300 0.296 0.300 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.286 0.292 dbcsr_mm_multrec_finalize 2035 17.5 0.022 0.023 0.281 0.287 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.270 0.278 dbcsr_mm_sched_finalize 2035 18.5 0.254 0.262 0.259 0.267 calculate_ecore_overlap 22 5.9 0.002 0.002 0.169 0.261 dbcsr_make_untransposed_blocks 2481 13.4 0.241 0.244 0.253 0.256 acc_transpose_blocks_sync 12210 16.5 0.253 0.254 0.253 0.254 pw_multiply_with 117 11.5 0.251 0.251 0.251 0.251 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=248.072, 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=124.38900000000001, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.119, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.449, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.296, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=17.943, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.876, 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 0.198 0.199 1047.766 1047.767 qs_mol_dyn_low 1 2.0 0.004 0.004 1045.406 1045.408 qs_forces 11 3.9 0.002 0.002 1045.354 1045.354 qs_energies 11 4.9 0.001 0.001 940.489 940.490 scf_env_do_scf 11 5.9 0.001 0.002 901.469 901.470 velocity_verlet 10 3.0 0.002 0.002 832.952 832.970 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 809.215 809.215 rebuild_ks_matrix 117 8.5 0.001 0.001 761.538 761.542 qs_ks_build_kohn_sham_matrix 117 9.5 0.024 0.024 761.537 761.542 qs_ks_update_qs_env 119 7.8 0.001 0.001 671.346 671.352 qs_vxc_create 117 10.5 0.003 0.003 518.133 518.169 xc_vxc_pw_create 117 11.5 4.727 4.728 518.130 518.167 fft_wrap_pw1pw2 3053 12.6 0.069 0.071 439.383 439.771 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 421.259 421.612 xc_rho_set_and_dset_create 117 12.5 6.056 6.064 388.270 388.716 xc_functional_eval 234 13.5 0.004 0.004 284.358 284.792 libxc_spin_unpolarized_eval 234 14.5 284.348 284.782 284.355 284.789 qs_rho_update_rho_low 117 7.9 0.001 0.001 229.518 229.520 calculate_rho_elec 234 8.9 6.922 6.931 229.516 229.518 pw_gpu_c1dr3d_3d_ps 1521 15.1 122.585 123.026 220.019 220.031 pw_gpu_r3dc1d_3d_ps 1532 14.1 124.283 124.425 219.276 219.653 sum_up_and_integrate 117 10.5 0.008 0.008 189.129 189.329 xc_pw_derive 702 13.5 0.012 0.012 188.229 188.553 integrate_v_rspace 234 11.5 0.435 0.436 188.292 188.490 density_rs2pw 234 9.9 0.022 0.022 167.859 168.218 xc_pw_divergence 117 12.5 0.007 0.007 123.750 124.127 potential_pw2rs 234 12.5 0.293 0.295 98.951 99.000 init_scf_loop 13 6.8 0.000 0.000 92.189 92.190 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 90.962 90.962 grid_integrate_task_list 234 12.5 88.905 89.153 88.905 89.153 mp_alltoall_z22v 3053 16.6 73.644 74.797 73.644 74.797 grid_collocate_task_list 234 9.9 54.570 54.974 54.570 54.974 yz_to_x 1532 15.1 7.548 7.554 45.396 45.982 x_to_yz 1521 16.1 8.996 9.018 44.792 45.332 transfer_rs2pw 947 10.9 0.020 0.020 36.367 36.835 transfer_rs2pw_400 245 11.8 26.106 26.125 31.794 32.244 pw_gpu_fg 1532 15.1 32.095 32.145 32.095 32.145 pw_gpu_sf 1521 16.1 32.088 32.130 32.088 32.130 transfer_pw2rs 947 13.5 0.016 0.016 29.947 29.952 transfer_pw2rs_400 245 14.3 21.304 21.373 26.627 26.639 init_scf_run 11 5.9 0.000 0.000 24.909 24.909 scf_env_initial_rho_setup 11 6.9 0.000 0.000 24.908 24.908 wfi_extrapolate 11 7.9 0.002 0.002 21.303 21.303 pw_gpu_ffc 1521 16.1 20.526 20.571 20.526 20.571 dbcsr_multiply_generic 2100 12.6 0.146 0.148 18.751 18.949 pw_poisson_solve 117 10.5 0.004 0.004 17.615 17.619 pw_gpu_cff 1532 15.1 17.344 17.359 17.344 17.359 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.225 14.287 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 13.731 13.874 qs_scf_new_mos 106 7.8 0.001 0.001 13.674 13.674 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.673 13.674 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.618 13.619 ot_scf_mini 106 9.8 0.003 0.003 12.263 12.269 pw_derive 1053 13.8 12.004 12.030 12.004 12.030 multiply_cannon 2100 13.6 0.301 0.307 9.304 9.311 pw_copy 2223 13.1 9.005 9.005 9.005 9.005 mp_waitall_1 59747 17.0 8.810 8.910 8.810 8.910 pw_integral_ab_c1d_c1d_gs 117 11.5 8.346 8.407 8.668 8.677 multiply_cannon_loop 2100 14.6 0.259 0.261 8.278 8.283 prepare_preconditioner 13 7.8 0.000 0.000 8.203 8.210 make_preconditioner 13 8.8 0.000 0.000 8.203 8.210 make_m2s 4200 13.6 0.044 0.044 7.488 7.499 ot_mini 106 10.8 0.001 0.001 7.453 7.458 mp_sendrecv_dv 947 12.9 6.899 7.335 6.899 7.335 make_images 4200 14.6 1.007 1.007 7.307 7.318 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.086 7.118 pw_poisson_set 118 11.5 0.006 0.006 6.629 6.633 build_core_ppl_forces 11 5.9 6.386 6.539 6.386 6.539 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.161 6.223 pw_axpy 1638 11.7 5.829 5.841 5.829 5.841 calculate_rho_core 11 7.9 0.449 0.450 5.058 5.123 build_kinetic_matrix_low 22 6.9 4.622 4.641 4.710 4.733 build_overlap_matrix_low 22 6.9 4.604 4.622 4.676 4.695 qs_ot_get_derivative 106 11.8 0.002 0.002 4.653 4.659 multiply_cannon_multrec 4200 15.6 1.775 1.776 4.345 4.373 hybrid_alltoall_any 4338 16.5 2.724 2.741 3.928 3.943 make_full_single_inverse 13 9.8 0.002 0.002 3.932 3.933 make_images_data 4200 15.6 0.053 0.053 3.913 3.919 transfer_rs2pw_140 234 11.9 2.883 2.897 3.853 3.884 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.504 3.645 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.919 2.959 ot_diis_step 106 11.8 0.005 0.006 2.780 2.780 transfer_pw2rs_140 234 14.5 1.712 1.718 2.676 2.682 build_core_ppl 11 7.9 2.601 2.641 2.601 2.641 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.454 2.454 dbcsr_sym_matrix_vector_mult 1206 12.5 0.034 0.034 2.421 2.422 dbcsr_complete_redistribute 312 11.8 0.982 0.991 2.265 2.413 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.344 2.349 apply_single 119 13.8 0.001 0.001 2.344 2.349 dbcsr_mm_accdrv_process 9484 16.3 0.491 0.647 2.300 2.328 gev_build_subspace 22 11.5 0.009 0.010 2.265 2.265 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.150 2.156 pw_zero 702 12.6 2.117 2.125 2.117 2.125 calculate_dm_sparse 117 9.7 0.001 0.001 2.113 2.120 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.102 2.111 2.107 2.117 qs_init_subsys 1 2.0 0.001 0.001 2.080 2.080 qs_env_setup 1 3.0 0.000 0.000 2.071 2.072 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.071 2.071 pw_env_rebuild 1 5.0 0.000 0.000 2.071 2.071 pw_grid_setup 4 6.0 0.000 0.000 2.006 2.007 pw_grid_setup_internal 4 7.0 0.021 0.022 1.974 1.975 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.955 1.957 qs_create_task_list 11 7.9 0.000 0.000 1.794 1.825 generate_qs_task_list 11 8.9 0.921 0.931 1.793 1.824 multiply_cannon_sync_h2d 4200 15.6 1.810 1.815 1.810 1.815 qs_ot_get_p 119 10.6 0.001 0.001 1.744 1.744 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.665 1.677 pw_grid_sort 4 8.0 1.211 1.212 1.638 1.642 mp_sum_d 3885 11.5 1.248 1.626 1.248 1.626 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.478 1.479 dbcsr_special_finalize 6300 15.6 0.036 0.036 1.467 1.468 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.315 1.456 jit_kernel_multiply 13 15.1 1.283 1.415 1.283 1.415 integrate_v_core_rspace 11 7.9 0.159 0.161 1.375 1.380 dbcsr_merge_single_wm 4200 16.6 0.134 0.135 1.352 1.354 multiply_cannon_metrocomm1 4200 15.6 0.013 0.013 1.257 1.276 cp_fm_cholesky_invert 13 10.8 1.267 1.267 1.267 1.267 dbcsr_dot 1134 12.2 1.172 1.173 1.243 1.244 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.185 1.192 calculate_first_density_matrix 1 7.0 0.000 0.000 1.191 1.191 pw_scale 585 11.9 1.083 1.083 1.083 1.083 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1047.766, 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=354.0010000000001, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=284.348, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=124.283, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=122.585, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.905, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=73.644, yerr=0.0 Running GW_PBE_4benzene.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/GW_PBE_4benzene_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.021 105.948 105.948 qs_energies 1 2.0 0.000 0.000 105.601 105.603 mp2_main 1 3.0 0.000 0.000 98.882 98.884 mp2_gpw_main 1 4.0 0.000 0.000 97.139 97.141 rpa_ri_compute_en 1 5.0 0.000 0.000 89.781 89.783 rpa_num_int 1 6.0 0.001 0.001 89.772 89.774 compute_mat_P_omega 1 7.0 0.002 0.002 71.391 71.392 dbt_total 2336 9.6 0.021 0.021 71.163 71.164 compute_mat_P_omega_contract 10 8.0 5.602 5.622 71.061 71.071 dbt_contract 787 11.0 0.048 0.049 46.920 46.921 dbt_tas_total 1149 12.2 0.141 0.141 36.327 36.327 dbt_tas_multiply 807 12.1 0.003 0.003 35.618 35.618 dbt_tas_dbm 807 14.1 0.006 0.006 27.972 27.973 dbm_multiply 807 16.1 26.695 27.038 26.695 27.038 compute_mat_P_omega_calc_M_occ 250 9.0 5.568 5.591 24.929 24.929 dbt_copy 1107 10.7 0.067 0.067 24.502 24.787 dbt_tas_mm_1N 524 15.1 0.003 0.003 18.235 18.650 dbt_reshape 594 11.8 6.864 7.091 16.507 16.591 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.592 15.592 compute_QP_energies 1 7.0 0.000 0.000 12.188 12.188 compute_self_energy_cubic_gw 1 8.0 0.126 0.128 12.188 12.188 dbt_tas_reserve_blocks_index 3266 14.3 0.693 0.695 10.340 10.693 dbm_reserve_blocks 3634 15.3 9.935 10.291 9.935 10.291 dbt_crop 1042 12.0 6.975 7.089 9.251 9.425 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.889 8.889 dbt_reserve_blocks_index 2347 13.0 0.333 0.334 8.668 8.883 dbt_reserve_blocks_index_array 2289 12.1 0.011 0.012 8.461 8.707 mp_waitall_2 2656 15.9 7.779 7.823 7.779 7.823 dbt_tas_mm_2 251 15.0 0.003 0.003 7.591 7.591 mp2_ri_gpw_compute_in 1 5.0 0.001 0.002 7.348 7.348 dbt_communicate_buffer 594 12.8 0.012 0.012 7.076 7.119 scf_env_do_scf 1 3.0 0.000 0.000 6.161 6.161 scf_env_do_scf_inner_loop 17 4.0 0.001 0.002 6.161 6.161 contract_cubic_gw 21 9.0 0.000 0.000 5.765 5.765 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.702 5.732 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.582 5.586 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.688 4.725 dbt_tas_copy 511 11.5 2.604 2.638 4.435 4.604 multiply_cannon 30 9.1 0.012 0.013 4.489 4.522 multiply_cannon_loop 30 10.1 0.005 0.005 4.434 4.468 multiply_cannon_multrec 60 11.1 0.267 0.268 3.850 3.851 dbcsr_mm_accdrv_process 328 12.3 0.520 0.716 3.291 3.307 mp_sync 8688 11.6 2.636 3.293 2.636 3.293 qs_scf_new_mos 17 5.0 0.000 0.000 3.137 3.160 jit_kernel_multiply 16 11.4 2.764 2.942 2.764 2.942 get_2c_integrals 1 6.0 0.000 0.000 2.788 2.788 trace_sigma_gw 21 9.0 0.371 0.379 2.724 2.724 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.237 0.239 2.383 2.549 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.527 2.527 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.507 2.508 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.475 2.477 rebuild_ks_matrix 17 6.0 0.000 0.000 2.468 2.469 convert_to_new_pgrid 2421 14.1 0.036 0.036 2.396 2.397 dbm_copy 1614 15.1 2.360 2.360 2.360 2.360 build_3c_integrals 5 6.0 1.507 1.539 2.168 2.335 dbt_split_copyback 70 10.6 0.896 0.902 2.208 2.226 rpa_num_int_RPA_matrix_operati 10 7.0 0.000 0.000 2.149 2.149 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=105.948, 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=47.699999999999996, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=26.695, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=9.935, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=7.779, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.975, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=6.864, 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 0.021 0.022 200.302 200.302 qs_forces 1 2.0 0.000 0.000 199.833 199.833 rebuild_ks_matrix 7 6.6 0.000 0.000 195.703 195.703 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 195.703 195.703 hfx_ks_matrix 7 8.6 0.000 0.000 191.653 191.653 dbt_total 849 11.0 0.009 0.010 141.768 141.768 hfx_ri_update_ks 7 9.6 0.000 0.000 107.667 107.667 hfx_ri_update_ks_Pmat 7 10.6 22.691 22.719 107.662 107.662 qs_energies 1 3.0 0.000 0.000 102.818 102.818 scf_env_do_scf 1 4.0 0.000 0.000 100.839 100.839 qs_ks_update_qs_env 8 6.0 0.000 0.000 98.731 98.731 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 96.979 96.979 hfx_ri_update_forces 1 7.0 1.110 1.115 83.984 83.984 dbt_contract 207 12.4 0.050 0.050 81.238 81.239 dbt_tas_total 369 13.4 0.078 0.079 66.773 66.773 dbt_tas_multiply 216 13.5 0.001 0.001 63.826 63.827 dbt_copy 423 11.8 0.045 0.046 55.571 56.334 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 54.453 54.453 dbt_tas_dbm 216 15.5 0.002 0.002 49.941 49.941 hfx_ri_forces_Pmat_3c 1 8.0 3.972 4.066 49.634 49.677 dbm_multiply 216 17.5 46.961 47.349 46.961 47.349 init_scf_loop 2 5.0 0.000 0.000 46.384 46.384 dbt_reshape 175 13.2 18.900 18.951 42.393 42.582 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 30.334 30.334 precalc_derivatives 1 8.0 1.868 1.906 27.939 27.939 mp_waitall_2 1022 16.5 21.705 21.815 21.705 21.815 dbt_tas_mm_2 91 16.5 0.001 0.001 20.816 20.816 dbt_tas_reserve_blocks_index 1323 15.4 1.794 1.810 18.003 18.685 dbt_communicate_buffer 175 14.2 0.005 0.005 17.744 17.866 dbm_reserve_blocks 1491 16.3 16.854 17.522 16.854 17.522 dbt_crop 372 13.7 13.404 13.446 17.340 17.356 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 16.426 16.426 dbt_tas_mm_3T 77 17.1 0.001 0.001 15.357 15.515 build_3c_derivatives 3 9.0 2.309 2.316 15.184 15.188 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 15.174 15.174 dbt_reserve_blocks_index 889 14.5 0.630 0.638 14.836 15.108 dbt_reserve_blocks_index_array 859 13.5 0.007 0.007 14.545 14.806 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 14.216 14.216 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.418 11.616 dbt_tas_copy 248 12.5 4.281 4.430 7.835 8.402 mp_sync 2901 12.8 6.618 7.059 6.618 7.059 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.441 5.441 dbt_tas_replicate 168 15.1 2.388 2.425 5.199 5.228 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.703 4.706 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.715 1.716 4.512 4.512 dbt_tas_reserve_blocks_templat 266 13.6 0.109 0.113 3.614 4.039 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=200.302, 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=73.191, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=46.961, 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=22.691, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=21.705, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=18.9, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=16.854, 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 0.011 0.011 104.359 104.359 qs_energies 1 2.0 0.000 0.000 104.160 104.160 mp2_main 1 3.0 0.000 0.000 97.127 97.127 mp2_gpw_main 1 4.0 0.001 0.001 96.736 96.736 mp2_ri_gpw_compute_in 1 5.0 0.585 0.592 52.243 52.260 mp2_ri_gpw_compute_en 1 5.0 0.096 0.097 44.433 44.451 mp2_ri_gpw_compute_in_loop 1 6.0 0.014 0.015 43.766 43.791 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.950 12.963 41.769 41.770 dbcsr_multiply_generic 2666 8.0 0.161 0.163 22.694 22.946 ao_to_mo_and_store_B_mult_1 1328 7.0 0.015 0.015 21.769 22.020 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.722 0.726 16.701 16.749 mp2_eri_3c_integrate_gpw 1328 7.0 0.018 0.018 16.294 16.577 local_gemm 1040 8.0 15.980 16.032 15.980 16.032 make_m2s 5332 9.0 0.056 0.056 12.499 12.666 make_images 5332 10.0 2.273 2.299 12.314 12.482 multiply_cannon 2666 9.0 0.402 0.407 9.518 9.942 multiply_cannon_loop 2666 10.0 0.206 0.212 8.338 8.722 hybrid_alltoall_any 6683 11.6 8.208 8.396 8.482 8.672 make_images_data 5332 11.0 0.068 0.069 8.386 8.572 fft_wrap_pw1pw2 26668 10.4 0.145 0.152 8.127 8.458 integrate_v_rspace 1338 8.0 1.075 1.081 7.922 7.924 get_2c_integrals 1 6.0 0.004 0.005 7.877 7.893 collocate_function 1328 8.0 5.036 5.115 7.248 7.531 compute_2c_integrals 1 7.0 0.007 0.008 7.303 7.304 compute_2c_integrals_loop_lm 1 8.0 0.014 0.023 7.101 7.116 mp2_eri_2c_integrate_gpw 1 9.0 2.113 2.126 7.087 7.094 scf_env_do_scf 1 3.0 0.000 0.000 6.137 6.139 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.137 6.139 mp2_ri_gpw_compute_en_comm 221 7.0 1.034 1.034 5.762 5.770 grid_integrate_task_list 1338 9.0 5.473 5.479 5.473 5.479 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.597 3.607 5.461 5.462 mp2_ri_gpw_compute_en_ener 1040 7.0 5.196 5.220 5.196 5.220 fft_wrap_pw1pw2_20 10647 11.4 0.023 0.023 4.726 5.078 qs_scf_new_mos 10 5.0 0.000 0.000 4.455 4.458 pw_gpu_r3dc1d_3d 13282 12.2 4.092 4.455 4.092 4.455 multiply_cannon_multrec 2676 11.0 1.966 2.268 4.076 4.378 mp_sendrecv_dm3 442 8.0 3.699 3.710 3.699 3.710 eigensolver 11 5.8 0.002 0.002 3.128 3.130 potential_pw2rs 2666 10.0 0.103 0.105 2.826 2.851 pw_gpu_c1dr3d_3d 13280 12.7 2.788 2.816 2.788 2.816 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.466 2.469 cp_fm_diag_elpa_base 11 7.8 2.378 2.399 2.464 2.467 fft_wrap_pw1pw2_10 15957 11.5 0.020 0.021 2.448 2.464 collocate_single_gaussian 1328 10.0 0.098 0.099 2.393 2.399 copy_dbcsr_to_fm 1351 8.0 0.035 0.035 2.292 2.304 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.250 2.268 replicate_iaK_2intgroup 1 6.0 2.125 2.129 2.264 2.267 fill_local_i_aL 884 7.5 2.189 2.189 2.189 2.189 multiply_cannon_sync_h2d 2676 11.0 2.074 2.135 2.074 2.135 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=104.359, 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=56.55199999999999, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=15.98, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="mp2_ri_gpw_compute_en_RI_loop", label="mp2_ri_gpw_compute_en_RI_loop", y=12.95, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.208, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.473, 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=5.196, yerr=0.0 Running diag_cu144_broy.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/diag_cu144_broy_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.077 0.077 206.078 206.079 qs_energies 1 2.0 0.000 0.000 204.968 204.968 scf_env_do_scf 1 3.0 0.000 0.000 191.490 191.490 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 191.490 191.490 qs_ks_update_qs_env 15 5.0 0.000 0.000 105.079 105.103 rebuild_ks_matrix 15 6.0 0.000 0.000 104.868 104.893 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 104.868 104.893 qs_vxc_create 15 8.0 0.051 0.102 61.475 61.527 qs_scf_new_mos 15 5.0 0.000 0.000 54.440 54.503 fft_wrap_pw1pw2 1086 10.0 0.028 0.029 54.234 54.289 calculate_dispersion_nonloc 15 9.0 11.056 11.061 52.703 52.709 eigensolver 15 6.0 0.002 0.002 45.066 45.092 sum_up_and_integrate 15 8.0 0.001 0.001 41.873 41.955 integrate_v_rspace 15 9.0 0.048 0.048 41.848 41.930 grid_integrate_task_list 15 10.0 34.359 34.383 34.359 34.383 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.323 29.323 calculate_rho_elec 16 6.0 0.184 0.185 29.323 29.323 pw_gpu_c1dr3d_3d_ps 585 12.1 5.682 5.752 28.115 28.127 fft_wrap_pw1pw2_150 765 11.0 0.005 0.005 27.942 27.944 cp_fm_diag_elpa 15 7.0 0.000 0.000 27.574 27.578 cp_fm_diag_elpa_base 15 8.0 25.716 26.283 27.568 27.569 pw_gpu_r3dc1d_3d_ps 501 11.9 5.233 5.748 26.085 26.126 grid_collocate_task_list 16 7.0 17.415 17.436 17.415 17.436 cp_fm_cholesky_restore 45 7.0 15.534 16.239 15.534 16.239 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 13.885 13.916 density_rs2pw 16 7.0 0.002 0.002 11.699 11.735 mp_alltoall_z22v 1086 14.0 9.927 10.738 9.927 10.738 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.096 10.096 vdW_energy 15 10.0 9.692 9.733 9.692 9.733 pw_gpu_ffc 585 13.1 9.098 9.146 9.098 9.146 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.763 8.802 xc_vxc_pw_create 15 9.0 0.186 0.189 8.720 8.725 pw_gpu_cff 501 12.9 8.555 8.586 8.555 8.586 potential_pw2rs 15 10.0 0.007 0.007 7.441 7.499 pw_gpu_sf 585 13.1 7.058 7.084 7.058 7.084 pw_gpu_fg 501 12.9 6.708 6.761 6.708 6.761 copy_dbcsr_to_fm 16 5.9 0.001 0.001 6.367 6.444 x_to_yz 585 13.1 0.988 0.999 6.243 6.399 yz_to_x 501 12.9 0.859 0.864 5.531 6.172 dbcsr_complete_redistribute 46 8.3 1.714 1.727 5.722 5.760 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.577 5.580 xc_pw_derive 90 11.0 0.001 0.001 5.150 5.155 cp_fm_uplo_to_full 30 8.0 3.808 5.048 3.808 5.048 xc_rho_set_and_dset_create 15 10.0 0.135 0.136 5.015 5.030 build_core_ppnl 1 5.0 4.911 4.932 4.911 4.932 gspace_mixing 14 5.0 0.130 0.131 4.241 4.241 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=206.078, 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=101.998, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.359, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=25.716, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.415, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=15.534, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=11.056, 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 2.160 2.246 163.655 163.655 qs_energies 1 2.0 0.000 0.000 161.329 161.330 ls_scf 1 3.0 0.000 0.000 153.969 153.971 ls_scf_main 1 4.0 0.001 0.001 142.244 142.244 density_matrix_trs4 5 5.0 0.004 0.004 113.844 113.845 dbcsr_multiply_generic 95 6.2 0.161 0.161 98.365 98.401 multiply_cannon 95 7.2 1.796 1.941 69.168 69.317 multiply_cannon_loop 95 8.2 0.177 0.179 57.925 58.132 multiply_cannon_multrec 190 9.2 44.078 44.096 49.394 49.396 ls_scf_dm_to_ks 5 5.0 0.000 0.000 26.483 26.486 make_m2s 190 7.2 0.015 0.015 24.487 24.548 make_images 190 8.2 5.423 5.547 23.922 23.982 matrix_ls_to_qs 5 6.0 0.000 0.000 17.598 17.606 dbcsr_complete_redistribute 11 7.5 10.632 10.658 15.034 15.070 matrix_decluster 5 7.0 0.000 0.000 13.664 13.705 arnoldi_extremal 6 6.2 0.000 0.000 11.626 11.630 arnoldi_normal_ev 6 7.2 0.005 0.005 11.626 11.629 build_subspace 12 8.2 0.033 0.034 11.394 11.394 qs_ks_update_qs_env 6 6.2 0.000 0.000 10.818 10.820 rebuild_ks_matrix 6 7.2 0.000 0.000 10.486 10.499 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.486 10.499 dbcsr_matrix_vector_mult 310 9.0 0.076 0.076 10.222 10.325 build_dftb_coulomb 6 9.2 0.840 0.861 10.167 10.180 make_images_data 190 9.2 0.006 0.006 10.100 10.173 ls_scf_init_scf 1 4.0 0.000 0.000 9.880 9.883 dbcsr_matrix_vector_mult_local 310 10.0 9.724 9.827 9.728 9.831 hybrid_alltoall_any 201 10.0 6.655 6.806 9.725 9.801 tb_ewald_overlap 6 10.2 9.035 9.036 9.035 9.036 calculate_norms 380 9.2 7.736 8.002 7.736 8.002 ls_scf_init_matrix_S 1 5.0 0.000 0.000 7.907 7.913 dbcsr_finalize 277 7.6 0.090 0.091 7.657 7.808 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.296 7.296 dbcsr_merge_all 247 8.6 1.518 1.700 7.051 7.216 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 7.161 7.162 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.625 6.700 build_neighbor_lists_sab_tbe 1 5.0 6.434 6.509 6.434 6.509 setup_rec_index_2d 190 8.2 5.129 5.130 5.129 5.130 dbcsr_copy 443 8.0 0.961 0.965 4.907 4.960 dbcsr_special_finalize 285 9.2 0.005 0.005 4.817 4.825 dbcsr_add_d 130 6.0 0.001 0.001 4.472 4.666 dbcsr_add_anytype 130 7.0 1.893 1.901 4.472 4.666 dbcsr_sort_indices 643 10.1 4.569 4.579 4.569 4.579 dbcsr_data_new 3509 9.3 4.243 4.405 4.243 4.405 dbcsr_dot 66 6.3 3.985 4.072 4.245 4.345 dbcsr_mm_accdrv_process 8119 10.0 0.446 0.517 4.218 4.238 dbcsr_copy_into_existing 5 8.0 3.934 3.983 3.934 3.984 mp_waitall_1 2666 10.6 3.612 3.756 3.612 3.756 dbcsr_mm_accdrv_process_sort 8119 11.0 3.712 3.721 3.712 3.721 tree_to_linear_d 11 10.5 3.568 3.573 3.568 3.573 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.329 3.477 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.328 3.477 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.297 3.445 dbcsr_mm_accdrv_init 95 11.2 0.261 0.278 3.297 3.445 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=163.655, 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=82.45, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=44.078, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=10.632, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=9.724, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.035, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.736, 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 49.559 49.559 lib_test 1 2.0 0.000 0.000 49.550 49.554 dbcsr_run_tests 3 3.0 0.000 0.000 49.549 49.552 test_multiplies_multiproc 3 4.0 0.001 0.001 38.417 38.442 dbcsr_multiply_generic 9 5.0 0.002 0.002 29.738 29.739 multiply_cannon 9 6.0 0.104 0.189 19.335 20.031 multiply_cannon_loop 9 7.0 0.003 0.003 17.915 18.497 multiply_cannon_multrec 18 8.0 9.574 10.122 16.733 17.304 dbcsr_make_random_matrix 9 4.0 7.695 7.735 10.993 11.020 dbcsr_finalize 27 5.7 0.001 0.001 7.524 7.552 dbcsr_merge_all 18 6.5 3.737 3.742 7.415 7.441 dbcsr_mm_accdrv_process 8199 9.0 1.056 1.099 6.940 6.957 dbcsr_redistribute 9 5.0 3.591 3.592 6.064 6.065 make_m2s 18 6.0 0.001 0.001 5.176 5.189 make_images 18 7.0 0.382 0.386 5.139 5.152 dbcsr_mm_accdrv_process_sort 8199 10.0 4.696 4.701 4.696 4.701 make_images_data 18 8.0 0.001 0.001 3.034 3.048 hybrid_alltoall_any 18 9.0 2.494 2.496 2.982 2.995 mp_alltoall_d11v 27 6.0 2.200 2.210 2.200 2.210 tree_to_linear_d 9 7.0 1.884 1.894 1.884 1.894 dbcsr_data_copy_aa2 18 7.5 1.653 1.662 1.653 1.662 mp_sum_l 61 4.9 0.751 1.476 0.751 1.476 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.751 1.475 dbcsr_data_release 507 7.7 1.452 1.459 1.452 1.459 dbcsr_data_new 354 7.4 1.059 1.266 1.059 1.266 jit_kernel_multiply 6 10.0 1.189 1.244 1.189 1.244 dbcsr_checksum 6 5.0 1.010 1.015 1.023 1.023 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=49.559, 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=20.266, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.574, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.695, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.696, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.737, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.591, 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 0.045 0.045 210.929 210.929 qs_mol_dyn_low 1 2.0 0.004 0.004 209.368 209.404 qs_forces 6 3.8 0.001 0.001 131.780 131.780 qs_energies 6 4.8 0.000 0.001 124.298 124.298 scf_env_do_scf 6 5.8 0.000 0.000 117.420 117.420 scf_env_do_scf_inner_loop 113 6.2 0.006 0.008 110.172 110.173 velocity_verlet 5 3.0 0.003 0.004 100.148 100.200 rebuild_ks_matrix 119 8.1 0.001 0.001 90.939 90.941 qs_ks_build_kohn_sham_matrix 119 9.1 0.022 0.022 90.939 90.940 qs_ks_update_qs_env 119 7.3 0.001 0.001 85.821 85.822 fft_wrap_pw1pw2 2059 12.4 0.042 0.043 72.288 72.321 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 69.317 69.331 qs_vxc_create 119 10.1 0.002 0.002 57.712 57.713 xc_vxc_pw_create 119 11.1 1.568 1.571 57.710 57.711 qmmm_el_coupling 6 3.8 0.000 0.000 41.802 41.811 qmmm_elec_with_gaussian 6 4.8 0.022 0.023 41.795 41.804 xc_pw_derive 714 13.1 0.009 0.010 40.452 40.490 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 40.356 40.374 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.738 10.861 38.799 38.878 qmmm_elec_gaussian_low_G 6 6.8 35.417 35.457 35.417 35.457 pw_gpu_r3dc1d_3d_ps 964 14.0 9.642 9.731 33.434 33.478 qmmm_forces 6 3.8 0.002 0.002 33.000 33.000 qmmm_forces_with_gaussian 6 4.8 0.024 0.024 32.127 32.260 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 30.733 30.860 xc_rho_set_and_dset_create 119 12.1 2.496 2.497 28.724 28.732 xc_pw_divergence 119 12.1 0.005 0.006 27.010 27.024 qmmm_forces_gaussian_low_G 6 6.8 25.501 25.657 25.501 25.657 qs_rho_update_rho_low 119 7.3 0.001 0.001 24.052 24.287 calculate_rho_elec 119 8.3 1.124 1.125 24.051 24.286 mp_alltoall_z22v 2059 16.4 18.664 18.752 18.664 18.752 density_rs2pw 119 9.3 0.008 0.008 17.759 17.982 sum_up_and_integrate 119 10.1 0.004 0.004 16.520 16.561 integrate_v_rspace 119 11.1 0.021 0.021 16.340 16.383 x_to_yz 1095 15.8 2.280 2.287 12.449 12.520 dbcsr_multiply_generic 2598 12.3 0.103 0.105 11.374 11.515 potential_pw2rs 119 12.1 0.035 0.035 10.681 10.683 yz_to_x 964 15.0 1.788 1.801 10.282 10.284 multiply_cannon 2598 13.3 0.232 0.234 9.656 9.915 qs_ks_ddapc 119 10.1 0.002 0.002 9.490 9.491 multiply_cannon_loop 2598 14.3 0.277 0.282 9.143 9.404 pw_gpu_sf 1095 15.8 8.849 8.851 8.849 8.851 pw_gpu_fg 964 15.0 8.247 8.389 8.247 8.389 init_scf_loop 6 6.8 0.000 0.000 7.244 7.244 qs_scf_new_mos 113 7.2 0.001 0.001 7.120 7.120 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.119 7.119 ot_scf_mini 113 9.2 0.002 0.002 6.826 6.827 multiply_cannon_multrec 5196 15.3 3.152 3.195 6.738 6.793 pw_gpu_ffc 1095 15.8 6.745 6.769 6.745 6.769 grid_integrate_task_list 119 12.1 5.637 5.678 5.637 5.678 xc_functional_eval 238 13.1 0.003 0.003 5.373 5.386 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.232 5.261 qmmm_forces_with_gaussian_LG 6 7.8 5.232 5.261 5.232 5.261 pw_gpu_cff 964 15.0 5.198 5.204 5.198 5.204 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.151 5.151 grid_collocate_task_list 119 9.3 5.134 5.140 5.134 5.140 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 4.940 4.963 qmmm_elec_with_gaussian_LG 6 7.8 4.940 4.963 4.940 4.963 pw_poisson_solve 125 9.9 0.003 0.003 4.764 4.768 ot_mini 113 10.2 0.001 0.001 4.754 4.756 init_scf_run 6 5.8 0.000 0.000 4.649 4.649 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.648 4.648 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=210.929, 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=110.967, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=35.417, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=25.501, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.664, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.738, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.642, yerr=0.0 Summary: Performance test took 42 minutes. Status: OK ---> Removed intermediate container 7f7a20dbd4df ---> b9058ba7b7bd Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in c0d0ae4fe391 ---> Removed intermediate container c0d0ae4fe391 ---> 2eccf24a3974 Step 47/47 : ENTRYPOINT [] ---> Running in 9773905d3516 ---> Removed intermediate container 9773905d3516 ---> 389e98937e04 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 389e98937e04 Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-perf-cuda-volta:master Pushing new image... done. #################### Running Image cp2k-perf-cuda-volta #################### Uploading artifacts... done EndDate: 2026-08-15 08:17:07+00:00