StartDate: 2026-08-26 06:06:54+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 0341268081d224131b82b4d38857644dbfa18c5f CommitTime: 2026-08-26 08:50:58 +0800 CommitAuthor: s8ga CommitSubject: DIAG: Add ELPA support for complex Hermitian matrices (k-points) (#5851) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=0341268081d224131b82b4d38857644dbfa18c5f 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 426MB Step 1/47 : FROM nvidia/cuda:12.9.1-devel-ubuntu24.04 12.9.1-devel-ubuntu24.04: Pulling from nvidia/cuda 32f112e3802c: Pulling fs layer 644e9b203583: Pulling fs layer 02559cd4bc8d: Pulling fs layer 2cd52cbb1ebe: Pulling fs layer 6e8af4fd0a07: Pulling fs layer 15a17189b2df: Pulling fs layer 02cb0e091e33: Pulling fs layer 9c3d619183d2: Pulling fs layer 7f7602a82106: Pulling fs layer 5a2aba542b08: Pulling fs layer 6cb9b761b877: Pulling fs layer 2cd52cbb1ebe: Waiting 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 7f7602a82106: Verifying Checksum 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: Verifying Checksum 15a17189b2df: Download complete 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/47 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/47 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/47 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/47 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/47 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/47 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> ae920e0abda3 Step 8/47 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 94839a704e2d Step 9/47 : RUN mkdir scripts ---> Using cache ---> 433a8b0a0499 Step 10/47 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./scripts/ ---> Using cache ---> da60dbc45fc4 Step 11/47 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 4dc50bf6f76b Step 12/47 : RUN ./install_cp2k_toolchain.sh --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --with-libgint=install --with-sirius=install --gpu-ver=V100 --dry-run ---> Using cache ---> de6c981a5fd1 Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> df9c2c4af0ca Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 3371c7fe7d41 Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 59fcc7aafee0 Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> effaa42b4d1d Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 365e66cb8544 Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 5ea895b14f2f Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 6ce021772485 Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> c13db79db15d Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> ced268f75ee4 Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> e957eaf5431c Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 322438d9614d Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 12ed7b82732c Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 7955f48b7aa8 Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 9c975d90e30b Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> c3f8079ac9c8 Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> ee47d4414340 Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> 3f26a555e02e Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> e07f61867ade Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> fcb4375988b0 Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> f4214c27de80 Step 33/47 : WORKDIR /opt/cp2k ---> Using cache ---> 9c9f63e6189f Step 34/47 : COPY ./src ./src ---> 9a073d168fae Step 35/47 : COPY ./data ./data ---> 342f7abe7eda Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> 706cbc51e9bf Step 37/47 : COPY ./cmake ./cmake ---> cf98e84a0bd0 Step 38/47 : COPY ./CMakeLists.txt . ---> 73788835f47b Step 39/47 : COPY ./CMakePresets.json . ---> 68de56db14d6 Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> aec73ec1182c Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 65834af6872a ==================== Building CP2K ==================== -- The Fortran compiler identification is GNU 13.3.0 -- The C compiler identification is GNU 13.3.0 -- The CXX compiler identification is GNU 13.3.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/bin/gfortran - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/gcc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/g++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found PkgConfig: /usr/bin/pkg-config (found version "1.8.1") -- Found Python: /usr/bin/python3.12 (found version "3.12.3") found components: Interpreter -- Found MPI_C: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so (found version "5.0") -- Found MPI_CXX: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so (found version "5.0") -- Found MPI_Fortran: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpifort.so (found version "5.0") -- Found MPI: TRUE (found version "5.0") found components: C CXX Fortran -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS _mkl_interface_library _mkl_thread_library _mkl_core_library _mkl_scalapack_library _mkl_blacs_library) -- Checking for module 'openblas' -- Found openblas, version 0.3.34 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Checking for module 'scalapack' -- Package 'mpi', required by 'scalapack', not found Package 'lapack', required by 'scalapack', not found Package 'blas', required by 'scalapack', not found -- Found SCALAPACK: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a -- Found Threads: TRUE -- Using LIBXS + LIBXSMM for Small Matrix Multiplication -- CP2K_WITH_GPU is deprecated in favor of CMAKE_HIP_ARCHITECTURES or CMAKE_CUDA_ARCHITECTURES ------------------------------------------------------------ - DBCSR - ------------------------------------------------------------ -- Found MPI: TRUE (found version "5.0") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- The CUDA compiler identification is NVIDIA 12.9.86 with host compiler GNU 13.3.0 -- Detecting CUDA compiler ABI info -- Detecting CUDA compiler ABI info - done -- Check for working CUDA compiler: /usr/local/cuda/bin/nvcc - skipped -- Detecting CUDA compile features -- Detecting CUDA compile features - done -- Found CUDAToolkit: /usr/local/cuda/targets/x86_64-linux/include (found version "12.9.86") ----------------------------------------------------------- - CUDA - ----------------------------------------------------------- -- GPU architecture number: 70 -- GPU profiling enabled: OFF -- CUDA compiler and libraries found ------------------------------------------------------------ - OPENMP - ------------------------------------------------------------ -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Checking for one of the modules 'elpa_openmp' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "2.2.0") found components: C Fortran -- Found MPI: TRUE (found version "5.0") found components: CXX -- Found OPENBLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Checking for one of the modules 'fftw3' -- Checking for one of the modules 'fftw3f' -- Checking for one of the modules 'fftw3l' -- Checking for one of the modules 'fftw3q' -- Found Fftw: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Boost detected. satisfied by headers bundled with Libint2 distribution -- Found LibGint: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a -- Component omp of Spglib: NOT FOUND -- Component fortran of Spglib: FOUND (LIB_TYPE: static) -- Found package: Spglib -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- multicharge: Find installed package -- toml-f: Find installed package -- s-dftd3: Find installed package -- Found GSL: /opt/cp2k-toolchain/install/gsl-2.8/include (found version "2.8") -- Checking for one of the modules 'libxc>=3.0.0' -- Found LibXC: /opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxc.a (Required is at least version "3.0.0") -- Found LibSPG: /opt/cp2k-toolchain/install/spglib-2.7.0/lib/libsymspg.a -- Found HDF5: hdf5-shared (found version "2.2.0") found components: C -- Found FFTW: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Looking for Fortran sgemm -- Looking for Fortran sgemm - not found -- Found BLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_CUDA: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Checking for one of the modules 's-dftd3' -- Checking for one of the modules 'mctc-lib' -- Found DFTD3: /opt/cp2k-toolchain/install/tblite-0.7.0/lib/libs-dftd3.a -- Checking for one of the modules 'dftd4' -- Checking for one of the modules 'multicharge' -- Found DFTD4: /opt/cp2k-toolchain/install/tblite-0.7.0/lib/libdftd4.a -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so;-lm;-ldl -- Checking for one of the modules 'scalapack' -- Checking for one of the modules 'elpa;elpa_openmp;elpa-openmp-2019.05.001;elpa_openmp-2019.11.001;elpa_openmp-2020.05.001;elpa-2019.05.001;elpa-2019.11.001;elpa-2020.05.001' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so -- Checking for module 'libvdwxc>=0.5.0' -- Found libvdwxc, version 0.5.0 -- Checking for module 'fftw3' -- Found fftw3, version 3.3.11 -- Found LibVDWXC: vdwxc;fftw3 (Required is at least version "0.5.0") -- Setting build type to 'Release' as none was specified. -- Performing Test f2008-norm2 -- Performing Test f2008-norm2 - Success -- Performing Test f2008-block_construct -- Performing Test f2008-block_construct - Success -- Performing Test f2008-contiguous -- Performing Test f2008-contiguous - Success -- Performing Test f95-reshape-order-allocatable -- Performing Test f95-reshape-order-allocatable - Success -- FYPP preprocessor found. -- Adding libxs_jit.F from dependency libxs for compilation -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - Vendor: OpenBLAS - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.34/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so - LAPACK - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.34/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so - MPI - Include directories: /opt/cp2k-toolchain/install/mpich-5.0.1/include - Libraries: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so;/opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so - MPI_F08: Enabled - ScaLAPACK - Vendor: auto - Include directories: - Libraries: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a - Hardware acceleration - Backend: CUDA - GPU architectures: 70 - GPU profiling enabled: OFF - GPU-accelerated modules - ELPA: ON - GRID: ON - DBM: ON - PW: ON - LibXC - Include directories: /opt/cp2k-toolchain/install/libxc-7.1.2/include/ - Libraries: /opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxc.a - Spglib - Include directories: /opt/cp2k-toolchain/install/spglib-2.7.0/include;$ - HDF5 - Include directories: /opt/cp2k-toolchain/install/hdf5-2.2.0/include - Libraries: hdf5-shared - FFTW3 - Include directories: /opt/cp2k-toolchain/install/fftw-3.3.11/include - Libraries: /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a - LIBXS - Include directories: - Libraries: - SpLA - Include directories: /opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include;/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla - Libraries: $;$;$;$;MPI::MPI_CXX;MPI::MPI_C;MPI::MPI_Fortran - SpLA GEMM offloading - DFTD4 - Enabled via TBLITE - Include directories: /opt/cp2k-toolchain/install/tblite-0.7.0/include;/opt/cp2k-toolchain/install/tblite-0.7.0/include/dftd4/GNU-13.3.0 - Libraries: - TBLITE - Include directories: - Libraries: - SIRIUS - Include directories: - Libraries: - COSMA - Include directories: /opt/cp2k-toolchain/install/COSMA-2.8.4-cuda/include - Libraries: MPI::MPI_CXX;costa::costa;$;$;$<$:cosma::BLAS::blas>;$;$<$:Tiled-MM::Tiled-MM>;$<$:Tiled-MM::Tiled-MM>;$<$:semiprof::semiprof>;$<$:cosma::scalapack::scalapack> - Libint2 - Include directories: - Libraries: - LibGint - include directories: /opt/cp2k-toolchain/install/libGint-v1/include - libraries: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a - ELPA - Include directories: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/include/elpa_openmp-2026.02.002 - Libraries: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -------------------------------------------------------------------- - - - Dependencies not included in this build - - - -------------------------------------------------------------------- - DeePMD - PEXSI - ACE (libpace) - LibSMEAGOL - MiMiC - DLA-Future - PLUMED - LibFCI - GauXC - Libvori - LibTorch - TREXIO - OpenPMD - GreenX After building and installing CP2K, run the regtests with: /opt/cp2k/tests/do_regtest.py /opt/cp2k/bin psmp -- Configuring done (13.6s) -- Generating done (0.6s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 65834af6872a ---> 9e1b08586650 Step 42/47 : COPY ./benchmarks ./benchmarks ---> bc6cd5ff1f0d Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> efcb0d12aed3 Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 86e523b3cd34 Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 6abad4c45479 ============== 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 0.030 102.487 102.487 qs_mol_dyn_low 1 2.0 0.005 0.005 102.045 102.047 qs_forces 11 3.9 0.002 0.002 101.994 101.994 qs_energies 11 4.9 0.001 0.001 90.746 90.747 scf_env_do_scf 11 5.9 0.001 0.001 75.057 75.057 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 64.141 64.141 velocity_verlet 10 3.0 0.002 0.002 62.874 62.892 rebuild_ks_matrix 119 8.3 0.001 0.001 27.541 27.543 qs_ks_build_kohn_sham_matrix 119 9.3 0.023 0.023 27.540 27.543 dbcsr_multiply_generic 2286 12.5 0.151 0.152 25.930 26.020 qs_ks_update_qs_env 119 7.6 0.001 0.001 25.549 25.552 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.294 22.317 calculate_rho_elec 119 8.7 0.891 0.899 22.294 22.317 qs_scf_new_mos 108 7.5 0.001 0.001 21.342 21.344 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.341 21.343 ot_scf_mini 108 9.5 0.003 0.003 19.349 19.352 fft_wrap_pw1pw2 1201 11.6 0.023 0.024 16.889 16.911 sum_up_and_integrate 119 10.3 0.005 0.005 14.516 14.612 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.529 14.539 integrate_v_rspace 119 11.3 0.355 0.359 14.420 14.517 multiply_cannon 2286 13.5 0.359 0.360 13.118 13.122 multiply_cannon_loop 2286 14.5 0.275 0.279 12.001 12.007 density_rs2pw 119 9.7 0.009 0.009 11.034 11.167 ot_mini 108 10.5 0.001 0.001 11.163 11.165 make_m2s 4572 13.5 0.047 0.047 11.084 11.086 make_images 4572 14.5 1.168 1.176 10.899 10.902 init_scf_loop 11 6.9 0.000 0.000 10.832 10.832 grid_collocate_task_list 119 9.7 10.332 10.424 10.332 10.424 pw_gpu_r3dc1d_3d_ps 606 13.1 2.374 2.387 8.642 8.647 pw_gpu_c1dr3d_3d_ps 595 14.2 2.251 2.272 8.217 8.244 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.017 8.116 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.929 7.929 grid_integrate_task_list 119 12.3 7.568 7.669 7.568 7.669 prepare_preconditioner 11 7.9 0.000 0.000 7.490 7.494 make_preconditioner 11 8.9 0.000 0.000 7.490 7.494 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 6.815 6.817 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.346 6.601 hybrid_alltoall_any 4725 16.4 4.835 4.853 6.566 6.583 multiply_cannon_multrec 4572 15.5 2.072 2.084 6.483 6.519 potential_pw2rs 119 12.3 0.036 0.037 6.496 6.497 make_images_data 4572 15.5 0.058 0.059 6.466 6.470 mp_alltoall_z22v 1201 15.6 4.301 4.347 4.301 4.347 ot_diis_step 108 11.5 0.006 0.006 4.324 4.324 build_core_ppl_forces 11 5.9 4.093 4.185 4.093 4.185 build_core_hamiltonian_matrix 11 6.9 0.001 0.002 3.998 4.090 wfi_extrapolate 11 7.9 0.001 0.001 4.074 4.074 dbcsr_mm_accdrv_process 9594 16.2 0.481 0.624 4.024 4.069 mp_waitall_1 64495 16.9 3.690 3.775 3.690 3.775 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.749 3.749 apply_single 119 13.6 0.001 0.001 3.749 3.749 qs_ot_get_p 119 10.4 0.001 0.001 3.611 3.612 dbcsr_complete_redistribute 329 12.2 1.276 1.290 3.332 3.599 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.546 3.578 calculate_dm_sparse 119 9.5 0.001 0.001 3.473 3.477 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.117 3.117 jit_kernel_multiply 13 15.9 2.927 3.114 2.927 3.114 multiply_cannon_sync_h2d 4572 15.5 3.058 3.073 3.058 3.073 transfer_rs2pw 487 10.6 0.009 0.009 2.742 2.948 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.864 2.864 pw_poisson_solve 119 10.3 0.003 0.003 2.711 2.716 qs_create_task_list 11 7.9 0.000 0.000 2.629 2.689 generate_qs_task_list 11 8.9 1.198 1.207 2.629 2.689 yz_to_x 606 14.1 0.466 0.472 2.638 2.655 x_to_yz 595 15.2 0.503 0.508 2.632 2.651 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.608 2.620 calculate_first_density_matrix 1 7.0 0.000 0.000 2.551 2.551 transfer_rs2pw_140 130 11.5 1.603 1.630 2.287 2.507 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.373 2.376 cp_fm_cholesky_invert 11 10.9 2.350 2.350 2.350 2.350 qs_ot_p2m_diag 50 11.0 0.089 0.090 2.341 2.343 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.337 2.337 pw_gpu_fg 606 14.1 2.208 2.220 2.208 2.220 build_core_ppl 11 7.9 2.104 2.195 2.104 2.195 dbcsr_special_finalize 6858 15.5 0.041 0.042 2.064 2.067 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=102.487, 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=71.35799999999999, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.332, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.568, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.835, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.301, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.093, yerr=0.0 Running H2O-64_nonortho.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_nonortho_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.029 0.032 94.135 94.135 qs_mol_dyn_low 1 2.0 0.005 0.005 93.688 93.691 qs_forces 11 3.9 0.002 0.002 93.638 93.639 qs_energies 11 4.9 0.001 0.001 82.321 82.324 scf_env_do_scf 11 5.9 0.001 0.001 66.131 66.131 velocity_verlet 10 3.0 0.001 0.002 59.280 59.298 scf_env_do_scf_inner_loop 96 6.5 0.005 0.008 55.076 55.076 rebuild_ks_matrix 107 8.3 0.001 0.001 25.272 25.275 qs_ks_build_kohn_sham_matrix 107 9.3 0.021 0.021 25.271 25.274 dbcsr_multiply_generic 1966 12.4 0.134 0.135 23.405 23.418 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.117 23.120 qs_scf_new_mos 96 7.5 0.001 0.001 18.954 18.958 qs_scf_loop_do_ot 96 8.5 0.001 0.001 18.953 18.957 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.842 17.862 calculate_rho_elec 107 8.7 0.804 0.811 17.842 17.861 ot_scf_mini 96 9.5 0.003 0.003 17.185 17.188 fft_wrap_pw1pw2 1081 11.6 0.021 0.022 15.371 15.424 sum_up_and_integrate 107 10.3 0.004 0.004 13.545 13.565 integrate_v_rspace 107 11.3 0.322 0.323 13.457 13.475 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.215 13.272 multiply_cannon 1966 13.4 0.307 0.310 11.847 11.869 init_scf_loop 11 6.9 0.000 0.000 10.968 10.968 multiply_cannon_loop 1966 14.4 0.241 0.241 10.896 10.922 density_rs2pw 107 9.7 0.008 0.008 10.026 10.161 make_m2s 3932 13.4 0.041 0.041 10.034 10.048 ot_mini 96 10.5 0.001 0.001 9.955 9.957 make_images 3932 14.4 1.060 1.079 9.870 9.883 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.823 8.823 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.029 8.143 pw_gpu_r3dc1d_3d_ps 546 13.1 2.161 2.177 7.902 7.905 prepare_preconditioner 11 7.9 0.000 0.000 7.614 7.620 make_preconditioner 11 8.9 0.000 0.000 7.614 7.620 pw_gpu_c1dr3d_3d_ps 535 14.2 2.030 2.050 7.441 7.497 grid_integrate_task_list 107 12.3 7.227 7.248 7.227 7.248 grid_collocate_task_list 107 9.7 6.975 7.068 6.975 7.068 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.461 6.724 init_scf_run 11 5.9 0.000 0.000 6.704 6.705 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.704 6.704 qs_ot_get_derivative 96 11.5 0.002 0.002 6.109 6.110 hybrid_alltoall_any 4079 16.3 4.373 4.389 5.999 6.015 multiply_cannon_multrec 3932 15.4 1.837 1.860 5.990 5.994 potential_pw2rs 107 12.3 0.033 0.034 5.907 5.907 make_images_data 3932 15.4 0.051 0.052 5.857 5.865 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.418 4.575 build_core_ppl_forces 11 5.9 4.094 4.191 4.094 4.191 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.981 4.056 mp_alltoall_z22v 1081 15.6 3.896 3.949 3.896 3.949 wfi_extrapolate 11 7.9 0.001 0.002 3.858 3.858 dbcsr_mm_accdrv_process 8450 16.1 1.041 1.494 3.808 3.841 ot_diis_step 96 11.5 0.005 0.005 3.825 3.825 dbcsr_complete_redistribute 317 12.2 1.257 1.300 3.493 3.750 qs_create_task_list 11 7.9 0.000 0.000 3.506 3.587 generate_qs_task_list 11 8.9 1.483 1.493 3.505 3.587 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.389 3.390 apply_single 107 13.6 0.001 0.001 3.388 3.389 mp_waitall_1 55487 16.8 3.278 3.366 3.278 3.366 calculate_dm_sparse 107 9.5 0.001 0.001 3.209 3.214 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.166 3.167 qs_ot_get_p 107 10.4 0.001 0.001 3.144 3.150 multiply_cannon_sync_h2d 3932 15.4 2.772 2.802 2.772 2.802 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.747 2.759 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.746 2.746 transfer_rs2pw 439 10.6 0.008 0.008 2.500 2.690 jit_kernel_multiply 12 15.5 2.210 2.635 2.210 2.635 pw_poisson_solve 107 10.3 0.003 0.003 2.428 2.428 yz_to_x 546 14.1 0.419 0.427 2.399 2.426 calculate_first_density_matrix 1 7.0 0.000 0.000 2.409 2.409 x_to_yz 535 15.2 0.447 0.451 2.364 2.378 cp_fm_cholesky_invert 11 10.9 2.366 2.366 2.366 2.366 transfer_rs2pw_140 118 11.5 1.461 1.481 2.093 2.294 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.215 2.215 transfer_dbcsr_to_fm 11 10.9 0.001 0.002 2.159 2.169 build_core_ppl 11 7.9 2.086 2.143 2.086 2.143 qs_ot_p2m_diag 44 11.0 0.078 0.080 2.056 2.058 pw_gpu_fg 546 14.1 2.049 2.051 2.049 2.051 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.040 2.043 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.714 1.979 build_kinetic_matrix_low 22 6.9 1.802 1.811 1.899 1.909 build_overlap_matrix_low 22 6.9 1.792 1.793 1.885 1.885 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=94.135, 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=67.57000000000001, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.227, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.975, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.373, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.094, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=3.896, yerr=0.0 Running w64PBE.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/w64PBE_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.045 0.047 245.121 245.121 qs_mol_dyn_low 1 2.0 0.004 0.005 244.384 244.387 qs_forces 11 3.9 0.002 0.002 244.330 244.331 qs_energies 11 4.9 0.001 0.001 212.181 212.181 velocity_verlet 10 3.0 0.002 0.002 192.662 192.681 scf_env_do_scf 11 5.9 0.001 0.002 191.117 191.118 scf_env_do_scf_inner_loop 106 6.8 0.006 0.008 166.655 166.655 rebuild_ks_matrix 117 8.5 0.001 0.001 126.049 126.053 qs_ks_build_kohn_sham_matrix 117 9.5 0.022 0.023 126.048 126.053 qs_ks_update_qs_env 120 7.8 0.001 0.001 112.147 112.150 fft_wrap_pw1pw2 2000 12.9 0.048 0.049 70.300 70.316 qs_vxc_create 117 10.5 0.002 0.002 67.020 67.030 xc_vxc_pw_create 117 11.5 1.496 1.497 67.017 67.028 fft_wrap_pw1pw2_200 1298 14.3 0.009 0.009 66.645 66.676 qs_rho_update_rho_low 117 7.9 0.001 0.001 61.937 61.948 calculate_rho_elec 117 8.9 1.264 1.269 61.936 61.947 sum_up_and_integrate 117 10.5 0.005 0.005 44.564 44.668 integrate_v_rspace 117 11.5 0.216 0.217 44.375 44.479 grid_collocate_task_list 117 9.9 42.091 42.192 42.091 42.192 xc_pw_derive 702 13.5 0.010 0.010 39.131 39.177 xc_rho_set_and_dset_create 117 12.5 0.945 0.954 39.120 39.141 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.659 10.664 37.668 37.680 grid_integrate_task_list 117 12.5 33.143 33.245 33.143 33.245 pw_gpu_r3dc1d_3d_ps 947 14.5 9.580 9.590 32.572 32.600 xc_pw_divergence 117 12.5 0.006 0.006 25.997 26.006 init_scf_loop 14 6.8 0.001 0.001 24.397 24.397 mp_alltoall_z22v 2000 16.9 18.870 18.919 18.870 18.919 density_rs2pw 117 9.9 0.010 0.010 18.551 18.666 dbcsr_multiply_generic 2035 12.5 0.146 0.148 18.320 18.422 xc_functional_eval 117 13.5 0.002 0.002 17.841 17.849 pbe_lda_eval 117 14.5 17.839 17.847 17.839 17.847 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 17.227 17.442 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.699 14.699 qs_scf_new_mos 106 7.8 0.001 0.001 13.634 13.642 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.633 13.641 x_to_yz 1053 16.2 2.484 2.485 12.533 12.544 ot_scf_mini 106 9.8 0.003 0.003 12.208 12.210 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.529 11.529 potential_pw2rs 117 12.5 0.058 0.058 11.015 11.016 yz_to_x 947 15.5 1.810 1.813 10.632 10.667 multiply_cannon 2035 13.5 0.307 0.308 9.211 9.214 init_scf_run 11 5.9 0.000 0.000 9.035 9.035 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.034 9.034 build_core_ppl_forces 11 5.9 8.824 9.031 8.824 9.031 prepare_preconditioner 14 7.8 0.000 0.000 8.727 8.729 make_preconditioner 14 8.8 0.000 0.000 8.727 8.729 pw_gpu_sf 1053 16.2 8.415 8.422 8.415 8.422 multiply_cannon_loop 2035 14.5 0.248 0.252 8.170 8.171 pw_gpu_fg 947 15.5 7.673 7.733 7.673 7.733 make_m2s 4070 13.5 0.045 0.046 7.558 7.567 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.368 7.449 make_images 4070 14.5 1.020 1.032 7.371 7.379 ot_mini 106 10.8 0.001 0.001 7.367 7.371 wfi_extrapolate 11 7.9 0.002 0.002 7.053 7.054 pw_gpu_ffc 1053 16.2 6.042 6.055 6.042 6.055 build_overlap_matrix_low 22 6.9 5.275 5.286 5.353 5.363 build_kinetic_matrix_low 22 6.9 5.251 5.270 5.343 5.362 pw_poisson_solve 117 10.5 0.003 0.003 4.731 4.735 pw_gpu_cff 947 15.5 4.624 4.630 4.624 4.630 transfer_rs2pw 479 10.8 0.010 0.010 4.384 4.578 qs_ot_get_derivative 106 11.8 0.002 0.002 4.567 4.570 make_full_single_inverse 14 9.8 0.002 0.002 4.366 4.367 multiply_cannon_multrec 4070 15.5 1.789 1.805 4.308 4.316 pw_derive 1053 13.8 4.045 4.057 4.045 4.057 make_images_data 4070 15.5 0.055 0.056 3.963 3.980 hybrid_alltoall_any 4213 16.4 2.758 2.764 3.955 3.974 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.801 3.874 transfer_rs2pw_200 128 11.7 2.637 2.684 3.647 3.850 make_full_inverse_cholesky 14 9.8 0.000 0.001 3.589 3.742 mp_waitall_1 57459 16.9 3.415 3.445 3.415 3.445 build_core_ppl 11 7.9 3.363 3.402 3.363 3.402 transfer_pw2rs 479 13.4 0.006 0.006 3.113 3.114 ot_diis_step 106 11.8 0.005 0.005 2.778 2.778 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.756 2.757 dbcsr_sym_matrix_vector_mult 1269 12.5 0.037 0.037 2.719 2.720 pw_copy 1755 13.0 2.675 2.681 2.675 2.681 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.650 2.651 gev_build_subspace 23 11.5 0.010 0.010 2.542 2.542 transfer_pw2rs_200 128 14.1 1.602 1.610 2.492 2.496 qs_create_task_list 11 7.9 0.000 0.000 2.446 2.457 generate_qs_task_list 11 8.9 1.371 1.378 2.445 2.457 dbcsr_complete_redistribute 323 11.8 0.924 0.959 2.213 2.396 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.375 2.376 apply_single 120 13.8 0.001 0.001 2.375 2.376 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.309 2.354 2.315 2.360 dbcsr_mm_accdrv_process 9388 16.2 0.815 1.020 2.259 2.282 calculate_dm_sparse 117 9.7 0.001 0.001 2.124 2.132 pw_poisson_set 118 11.5 0.005 0.005 2.120 2.124 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.015 2.016 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.971 1.973 pw_integral_ab_c1d_c1d_gs 117 11.5 1.832 1.839 1.855 1.855 multiply_cannon_sync_h2d 4070 15.5 1.780 1.815 1.780 1.815 qs_ot_get_p 120 10.5 0.001 0.001 1.767 1.769 pw_axpy 1170 12.0 1.578 1.582 1.578 1.582 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.487 1.525 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.348 1.502 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.476 1.479 dbcsr_special_finalize 6105 15.5 0.035 0.035 1.471 1.478 cp_fm_cholesky_invert 14 10.8 1.400 1.400 1.400 1.400 mp_sendrecv_dv 479 12.8 1.239 1.388 1.239 1.388 calculate_rho_core 11 7.9 0.167 0.167 1.300 1.383 dbcsr_merge_single_wm 4070 16.5 0.132 0.133 1.357 1.362 multiply_cannon_metrocomm1 4070 15.5 0.012 0.012 1.245 1.294 dbcsr_dot 1125 12.2 1.183 1.197 1.267 1.273 calculate_first_density_matrix 1 7.0 0.000 0.000 1.191 1.191 jit_kernel_multiply 12 15.0 0.924 1.113 0.924 1.113 transfer_dbcsr_to_fm 14 10.8 0.001 0.001 0.987 1.022 dbcsr_sort_data 4070 17.5 0.949 0.953 0.949 0.953 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.936 0.938 dbcsr_finalize 4628 13.9 0.062 0.062 0.903 0.936 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.772 0.927 qs_ot_p2m_diag 19 11.0 0.038 0.039 0.850 0.850 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.825 0.826 dbcsr_merge_all 4098 15.1 0.181 0.183 0.792 0.825 build_core_ppnl_forces 11 5.9 0.812 0.824 0.812 0.824 dbcsr_copy 7812 13.3 0.199 0.199 0.807 0.810 mp_alltoall_d11v 1899 13.8 0.788 0.801 0.788 0.801 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.796 0.798 calculate_ptrace_kp 234 9.5 0.001 0.001 0.795 0.797 cp_fm_cholesky_decompose 28 10.5 0.723 0.758 0.723 0.758 grid_create_task_list 11 9.9 0.751 0.754 0.751 0.754 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.721 0.721 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.696 0.707 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.687 0.687 cp_fm_diag_elpa_base 19 14.0 0.676 0.678 0.686 0.686 cp_fm_uplo_to_full 47 13.4 0.511 0.669 0.511 0.669 make_images_pack 4070 15.5 0.642 0.646 0.657 0.660 qs_init_subsys 1 2.0 0.001 0.001 0.651 0.651 mp_sum_d 3821 11.6 0.477 0.646 0.477 0.646 qs_env_setup 1 3.0 0.000 0.000 0.643 0.644 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.643 0.643 pw_env_rebuild 1 5.0 0.000 0.000 0.642 0.643 pw_grid_setup 4 6.0 0.000 0.000 0.617 0.618 pw_grid_setup_internal 4 7.0 0.007 0.007 0.607 0.607 transfer_rs2pw_70 117 11.9 0.392 0.394 0.570 0.580 make_basis_sm 14 9.3 0.001 0.001 0.569 0.570 dbcsr_copy_into_existing 22 7.9 0.552 0.556 0.552 0.557 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.554 0.556 acc_transpose_blocks 4070 15.5 0.024 0.024 0.536 0.538 pw_zero 585 13.0 0.529 0.533 0.529 0.533 dbcsr_mm_accdrv_process_sort 9388 17.2 0.519 0.526 0.519 0.526 pw_grid_sort 4 8.0 0.359 0.360 0.490 0.491 transfer_pw2rs_70 117 14.5 0.311 0.312 0.480 0.482 calculate_ecore_overlap 22 5.9 0.001 0.002 0.245 0.468 mp_sum_l 6134 13.5 0.377 0.468 0.377 0.468 dbcsr_sort_indices 10929 16.5 0.437 0.440 0.437 0.440 parallel_gemm_fm_cosma 96 8.9 0.423 0.426 0.423 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 ot_scf_init 14 7.8 0.002 0.002 0.399 0.402 reorthogonalize_vectors 10 9.0 0.000 0.000 0.397 0.398 dbcsr_data_copy_aa2 2343 15.5 0.379 0.390 0.379 0.390 dbcsr_desymmetrize_deep 143 11.8 0.094 0.099 0.349 0.353 mp_alltoall_i22 633 13.6 0.213 0.353 0.213 0.353 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.227 0.229 0.346 0.347 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.331 0.332 dbcsr_add_d 1795 13.1 0.003 0.003 0.326 0.327 dbcsr_add_anytype 1795 14.1 0.173 0.176 0.322 0.324 setup_rec_index_2d 4070 14.5 0.309 0.310 0.309 0.310 distribute_tasks 11 9.9 0.308 0.310 0.308 0.310 integrate_v_core_rspace 11 7.9 0.070 0.071 0.299 0.303 pw_scale 468 12.0 0.297 0.297 0.297 0.297 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.261 0.264 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.260 0.262 dbcsr_mm_multrec_finalize 2035 17.5 0.022 0.023 0.255 0.257 pw_multiply_with 117 11.5 0.253 0.254 0.253 0.254 dbcsr_make_untransposed_blocks 2481 13.4 0.239 0.240 0.251 0.252 acc_transpose_blocks_kernels 4070 16.5 0.053 0.053 0.245 0.247 acc_transpose_blocks_sync 12210 16.5 0.243 0.246 0.243 0.246 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=245.121, 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=122.519, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.091, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.143, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.87, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=17.839, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.659, 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 0.195 0.200 1050.007 1050.007 qs_mol_dyn_low 1 2.0 0.004 0.004 1047.643 1047.645 qs_forces 11 3.9 0.002 0.002 1047.592 1047.592 qs_energies 11 4.9 0.001 0.001 942.259 942.259 scf_env_do_scf 11 5.9 0.001 0.002 902.942 902.943 velocity_verlet 10 3.0 0.002 0.002 835.717 835.735 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 810.230 810.230 rebuild_ks_matrix 117 8.5 0.001 0.001 764.017 764.021 qs_ks_build_kohn_sham_matrix 117 9.5 0.024 0.024 764.016 764.021 qs_ks_update_qs_env 119 7.8 0.001 0.001 673.527 673.530 qs_vxc_create 117 10.5 0.003 0.003 521.128 521.150 xc_vxc_pw_create 117 11.5 4.792 4.792 521.125 521.147 fft_wrap_pw1pw2 3053 12.6 0.074 0.074 438.542 439.057 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 420.688 421.235 xc_rho_set_and_dset_create 117 12.5 6.108 6.118 390.829 391.246 xc_functional_eval 234 13.5 0.004 0.004 287.071 287.500 libxc_spin_unpolarized_eval 234 14.5 287.061 287.490 287.067 287.497 qs_rho_update_rho_low 117 7.9 0.001 0.001 228.575 228.576 calculate_rho_elec 234 8.9 6.989 6.994 228.574 228.574 pw_gpu_r3dc1d_3d_ps 1532 14.1 125.128 125.403 218.981 219.511 pw_gpu_c1dr3d_3d_ps 1521 15.1 123.193 123.440 219.468 219.482 sum_up_and_integrate 117 10.5 0.008 0.008 188.711 189.094 xc_pw_derive 702 13.5 0.012 0.013 188.320 188.803 integrate_v_rspace 234 11.5 0.433 0.433 187.837 188.225 density_rs2pw 234 9.9 0.022 0.022 167.265 167.588 xc_pw_divergence 117 12.5 0.007 0.007 124.147 124.638 potential_pw2rs 234 12.5 0.287 0.287 98.949 99.008 init_scf_loop 13 6.8 0.000 0.001 92.645 92.645 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 91.267 91.267 grid_integrate_task_list 234 12.5 88.454 88.902 88.454 88.902 mp_alltoall_z22v 3053 16.6 74.490 74.642 74.490 74.642 grid_collocate_task_list 234 9.9 54.193 54.513 54.193 54.513 yz_to_x 1532 15.1 7.692 7.717 46.071 46.509 x_to_yz 1521 16.1 9.021 9.025 45.132 45.388 transfer_rs2pw 947 10.9 0.021 0.021 36.560 36.930 transfer_rs2pw_400 245 11.8 26.445 26.533 31.961 32.312 pw_gpu_sf 1521 16.1 31.008 31.034 31.008 31.034 pw_gpu_fg 1532 15.1 30.155 30.164 30.155 30.164 transfer_pw2rs 947 13.5 0.017 0.017 30.072 30.077 transfer_pw2rs_400 245 14.3 21.592 21.666 26.778 26.786 init_scf_run 11 5.9 0.000 0.000 25.029 25.029 scf_env_initial_rho_setup 11 6.9 0.000 0.001 25.028 25.028 wfi_extrapolate 11 7.9 0.002 0.002 21.368 21.368 pw_gpu_ffc 1521 16.1 20.107 20.128 20.107 20.128 dbcsr_multiply_generic 2100 12.6 0.148 0.150 18.872 19.270 pw_gpu_cff 1532 15.1 17.468 17.643 17.468 17.643 pw_poisson_solve 117 10.5 0.004 0.004 17.599 17.620 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 13.875 14.040 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 13.991 14.004 qs_scf_new_mos 106 7.8 0.001 0.001 13.818 13.822 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.817 13.821 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.784 13.784 ot_scf_mini 106 9.8 0.003 0.003 12.395 12.400 pw_derive 1053 13.8 12.069 12.120 12.069 12.120 multiply_cannon 2100 13.6 0.320 0.323 9.339 9.365 pw_copy 2223 13.1 9.064 9.086 9.064 9.086 mp_waitall_1 59747 17.0 8.679 8.734 8.679 8.734 pw_integral_ab_c1d_c1d_gs 117 11.5 8.459 8.578 8.626 8.631 prepare_preconditioner 13 7.8 0.000 0.000 8.390 8.396 make_preconditioner 13 8.8 0.000 0.000 8.390 8.396 multiply_cannon_loop 2100 14.6 0.256 0.257 8.283 8.296 make_m2s 4200 13.6 0.045 0.045 7.545 7.553 ot_mini 106 10.8 0.001 0.001 7.496 7.500 make_images 4200 14.6 1.034 1.040 7.357 7.366 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.215 7.219 mp_sendrecv_dv 947 12.9 6.738 7.181 6.738 7.181 pw_poisson_set 118 11.5 0.006 0.006 6.680 6.700 build_core_ppl_forces 11 5.9 6.483 6.636 6.483 6.636 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.216 6.268 pw_axpy 1638 11.7 5.881 5.895 5.881 5.895 calculate_rho_core 11 7.9 0.457 0.458 5.122 5.179 build_kinetic_matrix_low 22 6.9 4.640 4.647 4.724 4.730 qs_ot_get_derivative 106 11.8 0.002 0.002 4.690 4.693 build_overlap_matrix_low 22 6.9 4.574 4.576 4.646 4.647 multiply_cannon_multrec 4200 15.6 1.813 1.821 4.387 4.395 make_full_single_inverse 13 9.8 0.002 0.002 4.066 4.067 hybrid_alltoall_any 4338 16.5 2.726 2.748 3.933 3.945 make_images_data 4200 15.6 0.054 0.055 3.933 3.940 transfer_rs2pw_140 234 11.9 2.901 2.917 3.879 3.911 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.528 3.668 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.879 2.919 ot_diis_step 106 11.8 0.006 0.006 2.786 2.786 build_core_ppl 11 7.9 2.700 2.734 2.700 2.734 transfer_pw2rs_140 234 14.5 1.697 1.699 2.654 2.655 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.565 2.565 dbcsr_sym_matrix_vector_mult 1206 12.5 0.035 0.035 2.524 2.526 dbcsr_complete_redistribute 312 11.8 0.997 1.006 2.304 2.450 gev_build_subspace 22 11.5 0.010 0.010 2.371 2.371 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.356 2.362 apply_single 119 13.8 0.001 0.001 2.356 2.361 dbcsr_mm_accdrv_process 9484 16.3 0.883 0.975 2.313 2.314 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.175 2.180 2.180 2.186 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.163 2.164 calculate_dm_sparse 117 9.7 0.001 0.001 2.140 2.140 pw_zero 702 12.6 2.113 2.118 2.113 2.118 qs_init_subsys 1 2.0 0.001 0.001 2.088 2.088 qs_env_setup 1 3.0 0.000 0.000 2.080 2.081 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.079 2.080 pw_env_rebuild 1 5.0 0.000 0.000 2.079 2.080 pw_grid_setup 4 6.0 0.000 0.000 2.014 2.015 pw_grid_setup_internal 4 7.0 0.021 0.021 1.981 1.982 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.955 1.956 qs_create_task_list 11 7.9 0.000 0.000 1.851 1.903 generate_qs_task_list 11 8.9 0.936 0.941 1.851 1.902 multiply_cannon_sync_h2d 4200 15.6 1.780 1.817 1.780 1.817 qs_ot_get_p 119 10.6 0.001 0.001 1.805 1.810 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.650 1.668 pw_grid_sort 4 8.0 1.208 1.209 1.639 1.640 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.360 1.495 dbcsr_special_finalize 6300 15.6 0.036 0.036 1.469 1.470 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.464 1.466 integrate_v_core_rspace 11 7.9 0.157 0.157 1.367 1.370 dbcsr_merge_single_wm 4200 16.6 0.133 0.135 1.352 1.354 cp_fm_cholesky_invert 13 10.8 1.295 1.295 1.295 1.295 multiply_cannon_metrocomm1 4200 15.6 0.013 0.013 1.258 1.290 dbcsr_dot 1134 12.2 1.172 1.177 1.246 1.252 mp_sum_d 3885 11.5 1.027 1.237 1.027 1.237 calculate_first_density_matrix 1 7.0 0.000 0.000 1.198 1.198 mp_sum_l 6329 13.5 0.810 1.186 0.810 1.186 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.163 1.176 pw_scale 585 11.9 1.085 1.087 1.085 1.087 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1050.007, 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=351.68100000000004, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=287.061, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=125.128, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=123.193, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.454, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=74.49, 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 0.022 105.510 105.510 qs_energies 1 2.0 0.000 0.000 105.183 105.189 mp2_main 1 3.0 0.000 0.000 98.465 98.472 mp2_gpw_main 1 4.0 0.000 0.000 96.733 96.739 rpa_ri_compute_en 1 5.0 0.000 0.000 88.377 88.384 rpa_num_int 1 6.0 0.001 0.001 88.368 88.374 compute_mat_P_omega 1 7.0 0.002 0.002 70.176 70.177 dbt_total 2336 9.6 0.023 0.023 69.993 69.994 compute_mat_P_omega_contract 10 8.0 5.492 5.537 69.856 69.875 dbt_contract 787 11.0 0.049 0.049 46.154 46.155 dbt_tas_total 1149 12.2 0.144 0.145 36.033 36.033 dbt_tas_multiply 807 12.1 0.003 0.003 35.322 35.323 dbt_tas_dbm 807 14.1 0.006 0.006 27.648 27.648 dbm_multiply 807 16.1 26.329 26.577 26.329 26.577 compute_mat_P_omega_calc_M_occ 250 9.0 5.535 5.585 24.499 24.499 dbt_copy 1107 10.7 0.066 0.067 24.062 24.284 dbt_tas_mm_1N 524 15.1 0.003 0.003 17.908 18.261 dbt_reshape 594 11.8 6.625 6.783 16.139 16.200 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.285 15.285 compute_QP_energies 1 7.0 0.000 0.000 12.149 12.149 compute_self_energy_cubic_gw 1 8.0 0.129 0.131 12.149 12.149 dbt_tas_reserve_blocks_index 3266 14.3 0.675 0.684 10.553 10.570 dbm_reserve_blocks 3634 15.3 10.167 10.191 10.167 10.191 dbt_crop 1042 12.0 6.639 6.687 8.891 8.965 dbt_reserve_blocks_index 2347 13.0 0.318 0.320 8.812 8.892 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.819 8.819 dbt_reserve_blocks_index_array 2289 12.1 0.011 0.011 8.610 8.673 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 8.344 8.345 mp_waitall_2 2656 15.9 7.696 7.703 7.696 7.703 dbt_tas_mm_2 251 15.0 0.003 0.003 7.509 7.509 dbt_communicate_buffer 594 12.8 0.013 0.013 6.996 6.998 scf_env_do_scf 1 3.0 0.000 0.000 6.171 6.171 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.171 6.171 contract_cubic_gw 21 9.0 0.000 0.000 5.760 5.760 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.507 5.508 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.441 5.466 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.563 4.609 dbt_tas_copy 511 11.5 2.504 2.552 4.385 4.527 multiply_cannon 30 9.1 0.010 0.012 4.370 4.413 multiply_cannon_loop 30 10.1 0.004 0.005 4.313 4.357 get_2c_integrals 1 6.0 0.000 0.000 3.840 3.840 multiply_cannon_multrec 60 11.1 0.250 0.254 3.780 3.807 dbcsr_mm_accdrv_process 328 12.3 0.021 0.022 3.250 3.273 jit_kernel_multiply 17 11.6 3.222 3.244 3.222 3.244 qs_scf_new_mos 17 5.0 0.000 0.000 3.191 3.231 compute_2c_integrals 1 7.0 0.000 0.000 3.060 3.060 mp_sync 8688 11.6 2.561 2.927 2.561 2.927 trace_sigma_gw 21 9.0 0.368 0.372 2.711 2.711 fill_fm_L_from_L_loc_non_block 1 8.0 0.000 0.000 2.482 2.495 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.462 2.472 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.460 2.461 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.224 0.226 2.303 2.449 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.429 2.430 rebuild_ks_matrix 17 6.0 0.000 0.000 2.422 2.423 fill_fm_L_from_L_loc_non_block 1 9.0 2.381 2.394 2.381 2.394 convert_to_new_pgrid 2421 14.1 0.036 0.036 2.376 2.383 dbm_copy 1614 15.1 2.340 2.347 2.340 2.347 build_3c_integrals 5 6.0 1.534 1.574 2.193 2.339 dbt_split_copyback 70 10.6 0.867 0.879 2.180 2.182 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=105.51, yerr=0.0 Plot: name="GW_PBE_4benzene_timings_6cpu_1gpu", title="Timings of GW_PBE_4benzene with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="rest", label="rest", y=48.054, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=26.329, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.167, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=7.696, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.639, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=6.625, 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 0.027 0.030 200.240 200.240 qs_forces 1 2.0 0.000 0.000 199.758 199.758 rebuild_ks_matrix 7 6.6 0.000 0.000 195.556 195.556 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 195.556 195.556 hfx_ks_matrix 7 8.6 0.000 0.000 191.553 191.554 dbt_total 849 11.0 0.010 0.010 141.293 141.293 hfx_ri_update_ks 7 9.6 0.000 0.000 107.637 107.637 hfx_ri_update_ks_Pmat 7 10.6 22.783 22.853 107.632 107.632 qs_energies 1 3.0 0.000 0.000 102.867 102.867 scf_env_do_scf 1 4.0 0.000 0.000 100.861 100.861 qs_ks_update_qs_env 8 6.0 0.000 0.000 98.727 98.727 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 96.836 96.836 hfx_ri_update_forces 1 7.0 1.097 1.115 83.914 83.915 dbt_contract 207 12.4 0.051 0.052 80.581 80.582 dbt_tas_total 369 13.4 0.080 0.082 66.619 66.619 dbt_tas_multiply 216 13.5 0.001 0.001 63.718 63.719 dbt_copy 423 11.8 0.045 0.046 55.592 55.935 scf_env_do_scf_inner_loop 6 5.0 0.000 0.000 54.486 54.486 dbt_tas_dbm 216 15.5 0.002 0.002 49.646 49.646 hfx_ri_forces_Pmat_3c 1 8.0 3.575 3.657 48.311 48.458 dbm_multiply 216 17.5 46.895 47.264 46.895 47.264 init_scf_loop 2 5.0 0.000 0.000 46.373 46.373 dbt_reshape 175 13.2 18.624 18.667 42.524 42.807 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 30.017 30.017 precalc_derivatives 1 8.0 1.965 1.972 29.071 29.073 mp_waitall_2 1022 16.5 22.348 22.516 22.348 22.516 dbt_tas_mm_2 91 16.5 0.001 0.001 20.756 20.756 dbt_communicate_buffer 175 14.2 0.005 0.005 18.238 18.358 dbt_tas_reserve_blocks_index 1323 15.4 1.713 1.722 17.762 18.301 dbm_reserve_blocks 1491 16.3 16.695 17.237 16.695 17.237 dbt_crop 372 13.7 12.918 12.963 16.685 16.840 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 16.670 16.670 dbt_tas_mm_3T 77 17.1 0.001 0.001 15.570 15.887 build_3c_derivatives 3 9.0 2.586 2.678 15.586 15.586 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 15.304 15.305 dbt_reserve_blocks_index 889 14.5 0.614 0.617 14.578 14.616 dbt_reserve_blocks_index_array 859 13.5 0.007 0.007 14.289 14.337 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 14.171 14.171 dbt_tas_mm_3N 37 15.4 0.000 0.000 10.942 11.154 dbt_tas_copy 248 12.5 4.118 4.247 7.673 8.290 mp_sync 2901 12.8 6.930 8.090 6.930 8.090 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.617 5.617 dbt_tas_replicate 168 15.1 2.411 2.419 5.330 5.351 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.844 4.846 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.762 1.775 4.573 4.585 dbt_tas_communicate_buffer 336 16.2 0.006 0.006 4.129 4.179 dbt_tas_reserve_blocks_templat 266 13.6 0.104 0.104 3.611 4.107 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=200.24, 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=72.89500000000001, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=46.895, 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=22.783, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=22.348, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=18.624, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=16.695, yerr=0.0 Running RI-MP2_ammonia.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-MP2_ammonia_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.013 104.560 104.560 qs_energies 1 2.0 0.000 0.000 104.357 104.358 mp2_main 1 3.0 0.000 0.000 96.979 96.979 mp2_gpw_main 1 4.0 0.001 0.001 96.560 96.561 mp2_ri_gpw_compute_in 1 5.0 0.571 0.573 52.013 52.024 mp2_ri_gpw_compute_en 1 5.0 0.099 0.099 44.484 44.495 mp2_ri_gpw_compute_in_loop 1 6.0 0.014 0.015 43.662 43.670 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.994 13.008 41.698 41.700 dbcsr_multiply_generic 2666 8.0 0.166 0.167 22.714 23.014 ao_to_mo_and_store_B_mult_1 1328 7.0 0.015 0.015 21.787 22.087 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.740 0.741 16.359 16.454 mp2_eri_3c_integrate_gpw 1328 7.0 0.018 0.019 16.021 16.333 local_gemm 1040 8.0 15.619 15.712 15.619 15.712 make_m2s 5332 9.0 0.058 0.058 12.813 12.888 make_images 5332 10.0 2.267 2.273 12.622 12.694 multiply_cannon 2666 9.0 0.422 0.427 9.205 9.581 hybrid_alltoall_any 6683 11.6 8.426 8.502 8.711 8.786 make_images_data 5332 11.0 0.071 0.072 8.620 8.696 multiply_cannon_loop 2666 10.0 0.207 0.209 7.963 8.276 integrate_v_rspace 1338 8.0 1.043 1.052 7.786 7.805 get_2c_integrals 1 6.0 0.004 0.004 7.775 7.780 fft_wrap_pw1pw2 26668 10.4 0.153 0.154 7.542 7.763 collocate_function 1328 8.0 5.177 5.287 7.156 7.459 compute_2c_integrals 1 7.0 0.006 0.008 7.196 7.197 compute_2c_integrals_loop_lm 1 8.0 0.015 0.023 6.929 7.024 mp2_eri_2c_integrate_gpw 1 9.0 2.159 2.213 6.914 7.001 scf_env_do_scf 1 3.0 0.000 0.000 6.489 6.490 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.488 6.490 mp2_ri_gpw_compute_en_comm 221 7.0 1.033 1.036 5.970 6.167 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.714 3.722 5.608 5.620 grid_integrate_task_list 1338 9.0 5.427 5.443 5.427 5.443 mp2_ri_gpw_compute_en_ener 1040 7.0 5.208 5.285 5.208 5.285 qs_scf_new_mos 10 5.0 0.000 0.000 4.807 4.807 multiply_cannon_multrec 2676 11.0 2.078 2.431 4.231 4.600 fft_wrap_pw1pw2_20 10647 11.4 0.024 0.025 4.293 4.507 mp_sendrecv_dm3 442 8.0 3.893 4.104 3.893 4.104 pw_gpu_r3dc1d_3d 13282 12.2 3.685 3.899 3.685 3.899 eigensolver 11 5.8 0.001 0.002 3.468 3.470 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.750 2.751 cp_fm_diag_elpa_base 11 7.8 2.664 2.683 2.749 2.749 potential_pw2rs 2666 10.0 0.106 0.107 2.668 2.699 pw_gpu_c1dr3d_3d 13280 12.7 2.591 2.596 2.591 2.596 replicate_iaK_2intgroup 1 6.0 2.190 2.242 2.333 2.385 copy_dbcsr_to_fm 1351 8.0 0.035 0.036 2.333 2.350 fft_wrap_pw1pw2_10 15957 11.5 0.022 0.023 2.287 2.291 collocate_single_gaussian 1328 10.0 0.102 0.105 2.271 2.279 fill_local_i_aL 884 7.5 2.211 2.238 2.211 2.238 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.152 2.185 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=104.56, 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=56.886, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=15.619, 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=12.994, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.426, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.427, 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=5.208, 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 0.081 0.082 206.964 206.964 qs_energies 1 2.0 0.000 0.000 205.833 205.834 scf_env_do_scf 1 3.0 0.000 0.000 192.317 192.317 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 192.317 192.317 qs_ks_update_qs_env 15 5.0 0.000 0.000 103.980 104.061 rebuild_ks_matrix 15 6.0 0.000 0.000 103.771 103.852 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 103.771 103.852 qs_vxc_create 15 8.0 0.000 0.001 61.223 61.286 qs_scf_new_mos 15 5.0 0.001 0.001 56.789 56.908 fft_wrap_pw1pw2 1086 10.0 0.028 0.029 53.261 53.275 calculate_dispersion_nonloc 15 9.0 11.090 11.101 52.749 52.815 eigensolver 15 6.0 0.002 0.002 46.778 46.804 sum_up_and_integrate 15 8.0 0.001 0.001 41.056 41.204 integrate_v_rspace 15 9.0 0.047 0.047 41.031 41.180 grid_integrate_task_list 15 10.0 33.846 33.928 33.846 33.928 qs_rho_update_rho_low 16 5.0 0.000 0.000 28.938 28.939 calculate_rho_elec 16 6.0 0.185 0.185 28.938 28.938 cp_fm_diag_elpa 15 7.0 0.000 0.000 28.411 28.416 cp_fm_diag_elpa_base 15 8.0 26.502 27.118 28.404 28.405 pw_gpu_c1dr3d_3d_ps 585 12.1 5.643 5.821 28.017 28.060 fft_wrap_pw1pw2_150 765 11.0 0.005 0.005 27.857 27.873 pw_gpu_r3dc1d_3d_ps 501 11.9 4.790 4.938 25.210 25.239 grid_collocate_task_list 16 7.0 17.307 17.338 17.307 17.338 cp_fm_cholesky_restore 45 7.0 16.357 17.128 16.357 17.128 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 12.864 12.898 density_rs2pw 16 7.0 0.002 0.002 11.429 11.466 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.165 10.165 mp_alltoall_z22v 1086 14.0 9.572 9.898 9.572 9.898 vdW_energy 15 10.0 9.752 9.780 9.752 9.780 pw_gpu_ffc 585 13.1 9.072 9.105 9.072 9.105 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.859 8.896 pw_gpu_cff 501 12.9 8.592 8.592 8.592 8.592 xc_vxc_pw_create 15 9.0 0.188 0.189 8.473 8.476 potential_pw2rs 15 10.0 0.007 0.007 7.138 7.205 copy_dbcsr_to_fm 16 5.9 0.001 0.001 6.891 7.036 pw_gpu_sf 585 13.1 6.995 7.011 6.995 7.011 pw_gpu_fg 501 12.9 6.586 6.593 6.586 6.593 x_to_yz 585 13.1 1.019 1.025 6.273 6.424 dbcsr_complete_redistribute 46 8.3 1.714 1.718 5.719 5.804 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.671 5.672 yz_to_x 501 12.9 0.867 0.868 5.186 5.356 cp_fm_uplo_to_full 30 8.0 3.910 5.265 3.910 5.265 build_core_ppnl 1 5.0 4.996 5.057 4.996 5.057 xc_pw_derive 90 11.0 0.001 0.001 4.956 4.963 xc_rho_set_and_dset_create 15 10.0 0.132 0.132 4.938 4.947 gspace_mixing 14 5.0 0.132 0.133 4.194 4.194 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=206.964, 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=101.86200000000001, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.846, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=26.502, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.307, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=16.357, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=11.09, 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 2.025 2.036 162.144 162.144 qs_energies 1 2.0 0.000 0.000 160.028 160.028 ls_scf 1 3.0 0.000 0.000 152.931 152.932 ls_scf_main 1 4.0 0.000 0.001 141.211 141.212 density_matrix_trs4 5 5.0 0.004 0.004 112.155 112.156 dbcsr_multiply_generic 95 6.2 0.163 0.165 97.083 97.115 multiply_cannon 95 7.2 1.797 1.834 68.003 68.144 multiply_cannon_loop 95 8.2 0.170 0.170 56.560 56.695 multiply_cannon_multrec 190 9.2 42.909 43.042 48.086 48.193 ls_scf_dm_to_ks 5 5.0 0.000 0.000 27.151 27.151 make_m2s 190 7.2 0.015 0.015 24.799 24.813 make_images 190 8.2 5.460 5.498 24.244 24.258 matrix_ls_to_qs 5 6.0 0.000 0.000 17.760 18.030 dbcsr_complete_redistribute 11 7.5 10.800 11.011 15.165 15.409 matrix_decluster 5 7.0 0.000 0.000 13.817 14.058 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.451 11.722 arnoldi_extremal 6 6.2 0.000 0.000 11.532 11.536 arnoldi_normal_ev 6 7.2 0.005 0.005 11.532 11.536 build_subspace 12 8.2 0.033 0.033 11.300 11.300 rebuild_ks_matrix 6 7.2 0.000 0.000 10.919 10.920 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.919 10.920 build_dftb_coulomb 6 9.2 0.807 0.817 10.614 10.615 make_images_data 190 9.2 0.006 0.006 10.447 10.513 dbcsr_matrix_vector_mult 310 9.0 0.077 0.077 10.196 10.255 hybrid_alltoall_any 201 10.0 6.762 6.885 10.075 10.135 ls_scf_init_scf 1 4.0 0.000 0.000 10.020 10.021 dbcsr_matrix_vector_mult_local 310 10.0 9.682 9.740 9.686 9.744 tb_ewald_overlap 6 10.2 9.454 9.551 9.454 9.551 calculate_norms 380 9.2 7.750 7.999 7.750 7.999 ls_scf_init_matrix_S 1 5.0 0.000 0.000 7.918 7.924 dbcsr_finalize 277 7.6 0.089 0.090 7.582 7.669 matrix_sqrt_Newton_Schulz 1 6.0 0.001 0.001 7.150 7.153 dbcsr_merge_all 247 8.6 1.505 1.593 6.982 7.070 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.036 7.037 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.472 6.479 build_neighbor_lists_sab_tbe 1 5.0 6.288 6.295 6.288 6.295 setup_rec_index_2d 190 8.2 5.121 5.142 5.121 5.142 dbcsr_copy 443 8.0 0.952 0.963 4.907 4.946 dbcsr_special_finalize 285 9.2 0.005 0.005 4.767 4.772 dbcsr_dot 66 6.3 3.847 3.853 4.244 4.553 dbcsr_sort_indices 643 10.1 4.510 4.510 4.510 4.510 dbcsr_data_new 3509 9.3 4.473 4.488 4.473 4.488 dbcsr_add_d 130 6.0 0.001 0.001 4.401 4.485 dbcsr_add_anytype 130 7.0 1.871 1.873 4.401 4.484 dbcsr_mm_accdrv_process 8119 10.0 0.481 0.482 4.121 4.137 dbcsr_copy_into_existing 5 8.0 3.942 3.972 3.942 3.972 mp_waitall_1 2666 10.6 3.797 3.845 3.797 3.845 dbcsr_mm_accdrv_process_sort 8119 11.0 3.640 3.658 3.640 3.658 tree_to_linear_d 11 10.5 3.541 3.545 3.541 3.545 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.524 3.531 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.524 3.531 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.494 3.501 dbcsr_mm_accdrv_init 95 11.2 0.225 0.237 3.493 3.501 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=162.144, 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=81.549, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=42.909, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=10.8, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=9.682, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.454, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.75, yerr=0.0 Running dbcsr.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/dbcsr_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.005 0.006 49.525 49.525 lib_test 1 2.0 0.000 0.000 49.515 49.517 dbcsr_run_tests 3 3.0 0.000 0.001 49.514 49.516 test_multiplies_multiproc 3 4.0 0.001 0.001 38.339 38.426 dbcsr_multiply_generic 9 5.0 0.002 0.002 29.608 29.608 multiply_cannon 9 6.0 0.347 0.347 19.418 19.987 multiply_cannon_loop 9 7.0 0.003 0.003 18.003 18.467 multiply_cannon_multrec 18 8.0 9.419 9.802 16.566 17.030 dbcsr_make_random_matrix 9 4.0 7.756 7.822 11.038 11.123 dbcsr_finalize 27 5.7 0.001 0.001 7.455 7.472 dbcsr_merge_all 18 6.5 3.685 3.690 7.332 7.355 dbcsr_mm_accdrv_process 8199 9.0 1.313 1.400 6.914 6.983 dbcsr_redistribute 9 5.0 3.642 3.678 6.108 6.136 make_m2s 18 6.0 0.001 0.001 5.178 5.196 make_images 18 7.0 0.375 0.416 5.143 5.161 dbcsr_mm_accdrv_process_sort 8199 10.0 4.690 4.742 4.690 4.742 make_images_data 18 8.0 0.001 0.001 3.047 3.054 hybrid_alltoall_any 18 9.0 2.497 2.510 2.994 3.000 mp_alltoall_d11v 27 6.0 2.180 2.199 2.180 2.199 tree_to_linear_d 9 7.0 1.877 1.905 1.877 1.905 dbcsr_data_copy_aa2 18 7.5 1.634 1.634 1.634 1.634 dbcsr_data_release 507 7.7 1.412 1.420 1.412 1.420 mp_sum_l 61 4.9 0.590 1.180 0.590 1.180 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.590 1.180 dbcsr_data_new 354 7.4 0.979 1.100 0.979 1.100 dbcsr_checksum 6 5.0 1.019 1.030 1.030 1.030 jit_kernel_multiply 5 10.0 0.911 1.016 0.911 1.016 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=49.525, 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=20.333, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.419, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.756, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.69, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.685, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.642, 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 0.042 0.044 206.044 206.044 qs_mol_dyn_low 1 2.0 0.004 0.004 204.495 204.528 qs_forces 6 3.8 0.001 0.001 129.003 129.003 qs_energies 6 4.8 0.000 0.000 121.804 121.804 scf_env_do_scf 6 5.8 0.000 0.000 114.934 114.934 scf_env_do_scf_inner_loop 113 6.2 0.006 0.008 107.838 107.838 velocity_verlet 5 3.0 0.003 0.003 97.523 97.574 rebuild_ks_matrix 119 8.1 0.001 0.001 88.767 88.769 qs_ks_build_kohn_sham_matrix 119 9.1 0.022 0.023 88.767 88.769 qs_ks_update_qs_env 119 7.3 0.001 0.001 83.804 83.806 fft_wrap_pw1pw2 2059 12.4 0.043 0.044 69.930 69.942 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.010 67.043 67.051 qs_vxc_create 119 10.1 0.002 0.002 55.984 55.986 xc_vxc_pw_create 119 11.1 1.546 1.555 55.982 55.984 qmmm_el_coupling 6 3.8 0.000 0.000 39.638 39.641 qmmm_elec_with_gaussian 6 4.8 0.037 0.038 39.632 39.635 xc_pw_derive 714 13.1 0.010 0.010 39.133 39.142 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 37.688 38.237 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.474 10.497 37.589 37.597 qmmm_elec_gaussian_low_G 6 6.8 32.933 33.465 32.933 33.465 qmmm_forces 6 3.8 0.001 0.002 33.276 33.276 qmmm_forces_with_gaussian 6 4.8 0.048 0.049 32.343 32.912 pw_gpu_r3dc1d_3d_ps 964 14.0 9.510 9.546 32.285 32.306 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 30.900 31.499 xc_rho_set_and_dset_create 119 12.1 2.448 2.451 27.948 27.963 qmmm_forces_gaussian_low_G 6 6.8 25.960 26.579 25.960 26.579 xc_pw_divergence 119 12.1 0.006 0.006 26.092 26.110 qs_rho_update_rho_low 119 7.3 0.001 0.001 23.486 23.712 calculate_rho_elec 119 8.3 1.109 1.114 23.485 23.712 mp_alltoall_z22v 2059 16.4 18.184 18.326 18.184 18.326 density_rs2pw 119 9.3 0.008 0.008 17.217 17.443 sum_up_and_integrate 119 10.1 0.005 0.005 16.322 16.334 integrate_v_rspace 119 11.1 0.022 0.023 16.135 16.147 x_to_yz 1095 15.8 2.310 2.313 12.202 12.267 dbcsr_multiply_generic 2598 12.3 0.103 0.106 11.231 11.405 potential_pw2rs 119 12.1 0.034 0.034 10.432 10.433 yz_to_x 964 15.0 1.776 1.788 10.068 10.136 multiply_cannon 2598 13.3 0.229 0.235 9.561 9.829 multiply_cannon_loop 2598 14.3 0.262 0.267 9.059 9.326 qs_ks_ddapc 119 10.1 0.002 0.002 9.284 9.286 pw_gpu_sf 1095 15.8 8.486 8.502 8.486 8.502 pw_gpu_fg 964 15.0 7.703 7.712 7.703 7.712 qs_scf_new_mos 113 7.2 0.001 0.001 7.226 7.228 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.225 7.227 init_scf_loop 6 6.8 0.000 0.000 7.093 7.093 ot_scf_mini 113 9.2 0.002 0.002 6.933 6.935 multiply_cannon_multrec 5196 15.3 3.185 3.194 6.637 6.675 pw_gpu_ffc 1095 15.8 6.409 6.442 6.409 6.442 grid_integrate_task_list 119 12.1 5.680 5.692 5.680 5.692 xc_functional_eval 238 13.1 0.003 0.003 5.223 5.237 grid_collocate_task_list 119 9.3 5.127 5.135 5.127 5.135 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 4.995 4.995 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 4.940 4.961 qmmm_forces_with_gaussian_LG 6 7.8 4.940 4.961 4.940 4.961 pw_gpu_cff 964 15.0 4.937 4.938 4.937 4.938 pw_poisson_solve 125 9.9 0.003 0.004 4.795 4.809 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 4.755 4.772 qmmm_elec_with_gaussian_LG 6 7.8 4.755 4.772 4.755 4.772 ot_mini 113 10.2 0.001 0.001 4.769 4.772 init_scf_run 6 5.8 0.000 0.000 4.556 4.556 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.555 4.555 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=206.044, 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=108.983, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=32.933, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=25.96, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.184, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.474, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.51, yerr=0.0 Summary: Performance test took 42 minutes. Status: OK ---> Removed intermediate container 6abad4c45479 ---> 3fc0da458f8b Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in ead757af675a ---> Removed intermediate container ead757af675a ---> 5f5dc58b6222 Step 47/47 : ENTRYPOINT [] ---> Running in a6975bb5cab5 ---> Removed intermediate container a6975bb5cab5 ---> e421c92901e2 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built e421c92901e2 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: 2026-08-26 07:11:08+00:00