StartDate: 2026-10-08 00:06:57+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: d59727108bfd58f66da98f7ff772c2be91f08b08 CommitTime: 2026-10-08 07:43:16 +0800 CommitAuthor: RTChou76 CommitSubject: Unify complex overlap integrals (#6204) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=d59727108bfd58f66da98f7ff772c2be91f08b08 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 501.2MB Step 1/47 : FROM docker.io/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 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 2cd52cbb1ebe: 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: Download complete 9c3d619183d2: Verifying Checksum 9c3d619183d2: Download complete 7f7602a82106: Verifying Checksum 7f7602a82106: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 6cb9b761b877: Verifying Checksum 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: Verifying Checksum 15a17189b2df: Download complete 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/47 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/47 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/47 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/47 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/47 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/47 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> ae920e0abda3 Step 8/47 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 94839a704e2d Step 9/47 : RUN mkdir scripts ---> Using cache ---> 433a8b0a0499 Step 10/47 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./scripts/ ---> Using cache ---> edd0ada5e677 Step 11/47 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> ec3a7ba5a2e0 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 ---> 4ba75991b34e Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 8dadab3ae1f1 Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> b88c6020dfa0 Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> be6285293987 Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 03a50897a241 Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 605da22e66dc Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 0ffc0e4b96b1 Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> f53f85ca119c Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> f754644b03bf Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 1653fa912796 Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> dd0660abeff4 Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 668d4c2fa314 Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 40d84279d30b Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 6236653b4677 Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 8580e171c684 Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> 0950ca9880ca Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> 71d11b30d5f2 Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> 8562beb961a8 Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> a1e64b988969 Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> 133e0e87312c Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> 315cc91a0957 Step 33/47 : WORKDIR /opt/cp2k ---> Using cache ---> 7a8aef99cba2 Step 34/47 : COPY ./src ./src ---> 0563c6b63980 Step 35/47 : COPY ./data ./data ---> 136958fa7016 Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> 0579af059ab1 Step 37/47 : COPY ./cmake ./cmake ---> 96af25d1ac8f Step 38/47 : COPY ./CMakeLists.txt . ---> 78928b2f906d Step 39/47 : COPY ./CMakePresets.json . ---> 76b9c2b58742 Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> a2b5530139ba Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in f5ed49b44f6e ==================== 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-5.0.2/lib/libmpi.so (found version "5.0") -- Found MPI_CXX: /opt/cp2k-toolchain/install/mpich-5.0.2/lib/libmpicxx.so (found version "5.0") -- Found MPI_Fortran: /opt/cp2k-toolchain/install/mpich-5.0.2/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 CUDA Libxc (7.1.2) -- 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.so (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 f2008-findloc -- Performing Test f2008-findloc - 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 - FFTW3 - Include directories: /opt/cp2k-toolchain/install/fftw-3.3.11/include - Libraries: /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a - MPI - Include directories: /opt/cp2k-toolchain/install/mpich-5.0.2/include - Libraries: /opt/cp2k-toolchain/install/mpich-5.0.2/lib/libmpicxx.so;/opt/cp2k-toolchain/install/mpich-5.0.2/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: ON - LibXC - Include directories: LIBXC_CPU_INCLUDE_DIRS-NOTFOUND - Libraries: Libxc::xc - 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 - 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 - Skala/FTorch - 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 (0.9s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container f5ed49b44f6e ---> fa4fe3ef8218 Step 42/47 : COPY ./benchmarks ./benchmarks ---> 3d27de2887ab Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> f854e3d3f22e Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> c06dd8072acc Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in a06dce781954 ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc libxc_gpu 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 89 input files and 0 errors. ========== Running Performance Test ========== Plot: name="total_timings_6cpu_1gpu", title="Total Timings with 6 CPU Cores and 1 GPU", ylabel="time [s]" Running H2O-64.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.030 0.031 106.628 106.628 qs_mol_dyn_low 1 2.0 0.005 0.005 106.192 106.194 qs_forces 11 3.9 0.002 0.002 106.141 106.141 qs_energies 11 4.9 0.001 0.001 94.336 94.337 scf_env_do_scf 11 5.9 0.001 0.001 78.670 78.670 velocity_verlet 10 3.0 0.001 0.002 66.667 66.685 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 64.564 64.565 rebuild_ks_matrix 119 8.3 0.001 0.001 27.714 27.715 qs_ks_build_kohn_sham_matrix 119 9.3 0.026 0.026 27.714 27.714 dbcsr_multiply_generic 2319 12.5 0.153 0.154 26.109 26.158 qs_ks_update_qs_env 119 7.6 0.001 0.001 25.689 25.690 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.360 22.372 calculate_rho_elec 119 8.7 0.896 0.897 22.359 22.371 qs_scf_new_mos 108 7.5 0.001 0.001 21.594 21.601 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.593 21.600 ot_scf_mini 108 9.5 0.003 0.003 19.575 19.576 fft_wrap_pw1pw2 1201 11.6 0.022 0.023 16.981 16.993 sum_up_and_integrate 119 10.3 0.005 0.005 14.623 14.668 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.605 14.621 integrate_v_rspace 119 11.3 0.357 0.359 14.525 14.569 init_scf_loop 11 6.9 0.001 0.001 14.044 14.044 multiply_cannon 2319 13.5 0.347 0.347 13.094 13.109 multiply_cannon_loop 2319 14.5 0.288 0.294 11.969 11.979 ot_mini 108 10.5 0.001 0.001 11.369 11.370 make_m2s 4638 13.5 0.046 0.046 11.269 11.288 density_rs2pw 119 9.7 0.008 0.008 11.102 11.200 make_images 4638 14.5 1.162 1.176 11.086 11.104 prepare_preconditioner 11 7.9 0.000 0.000 10.693 10.697 make_preconditioner 11 8.9 0.000 0.000 10.693 10.697 grid_collocate_task_list 119 9.7 10.336 10.413 10.336 10.413 make_full_inverse_cholesky 11 9.9 0.002 0.002 9.628 9.896 pw_gpu_r3dc1d_3d_ps 606 13.1 2.416 2.423 8.707 8.727 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.454 8.634 pw_gpu_c1dr3d_3d_ps 595 14.2 2.299 2.306 8.244 8.277 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.086 8.086 grid_integrate_task_list 119 12.3 7.571 7.614 7.571 7.614 qs_ot_get_derivative 108 11.5 0.002 0.002 6.982 6.983 init_scf_run 11 5.9 0.000 0.000 6.931 6.931 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.931 6.931 make_images_data 4638 15.5 0.060 0.060 6.579 6.601 potential_pw2rs 119 12.3 0.038 0.038 6.596 6.596 multiply_cannon_multrec 4638 15.5 2.020 2.084 6.407 6.473 hybrid_alltoall_any 4638 16.5 4.878 4.895 6.339 6.361 copy_dbcsr_to_fm 153 11.3 0.139 0.140 5.854 5.857 transfer_dbcsr_to_fm 11 10.9 0.026 0.026 5.443 5.444 dbcsr_to_fm_plan_create 11 12.9 4.612 4.648 5.117 5.121 mp_alltoall_z22v 1201 15.6 4.347 4.364 4.347 4.364 ot_diis_step 108 11.5 0.006 0.006 4.362 4.363 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.196 4.267 build_core_ppl_forces 11 5.9 4.024 4.166 4.024 4.166 wfi_extrapolate 11 7.9 0.001 0.001 4.019 4.019 dbcsr_mm_accdrv_process 9638 16.2 0.794 0.930 3.988 3.993 mp_waitall_1 65419 16.9 3.796 3.815 3.796 3.815 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.779 3.780 apply_single 119 13.6 0.001 0.001 3.778 3.779 qs_ot_get_p 119 10.4 0.002 0.002 3.601 3.601 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.492 3.518 calculate_dm_sparse 119 9.5 0.001 0.001 3.477 3.486 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.163 3.163 multiply_cannon_sync_h2d 4638 15.5 3.059 3.094 3.059 3.094 transfer_rs2pw 487 10.6 0.008 0.008 2.760 2.927 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.858 2.859 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.718 2.718 jit_kernel_multiply 12 15.9 2.583 2.708 2.583 2.708 pw_poisson_solve 119 10.3 0.003 0.003 2.700 2.706 qs_create_task_list 11 7.9 0.000 0.000 2.595 2.689 generate_qs_task_list 11 8.9 1.180 1.197 2.594 2.688 yz_to_x 606 14.1 0.468 0.471 2.680 2.687 x_to_yz 595 15.2 0.502 0.503 2.637 2.651 build_kinetic_matrix_low 22 6.9 2.486 2.499 2.581 2.595 transfer_rs2pw_140 130 11.5 1.642 1.656 2.302 2.477 calculate_first_density_matrix 1 7.0 0.000 0.000 2.444 2.444 cp_fm_cholesky_invert 11 10.9 2.329 2.329 2.329 2.329 qs_ot_p2m_diag 50 11.0 0.086 0.087 2.316 2.317 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.265 2.265 pw_gpu_fg 606 14.1 2.196 2.224 2.196 2.224 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=106.628, 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=74.884, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.336, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.571, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.878, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="dbcsr_to_fm_plan_create", label="dbcsr_to_fm_plan_create", y=4.612, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.347, 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 0.031 0.033 97.857 97.857 qs_mol_dyn_low 1 2.0 0.005 0.005 97.412 97.415 qs_forces 11 3.9 0.002 0.002 97.360 97.360 qs_energies 11 4.9 0.001 0.001 85.598 85.598 scf_env_do_scf 11 5.9 0.001 0.001 69.324 69.325 velocity_verlet 10 3.0 0.002 0.002 62.521 62.539 scf_env_do_scf_inner_loop 96 6.5 0.007 0.011 55.222 55.222 rebuild_ks_matrix 107 8.3 0.001 0.001 25.290 25.291 qs_ks_build_kohn_sham_matrix 107 9.3 0.023 0.023 25.289 25.290 dbcsr_multiply_generic 1999 12.5 0.135 0.135 23.535 23.562 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.136 23.139 qs_scf_new_mos 96 7.5 0.001 0.001 19.138 19.140 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.137 19.139 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.777 17.792 calculate_rho_elec 107 8.7 0.799 0.802 17.776 17.791 ot_scf_mini 96 9.5 0.003 0.003 17.345 17.346 fft_wrap_pw1pw2 1081 11.6 0.020 0.021 15.364 15.384 init_scf_loop 11 6.9 0.001 0.001 14.039 14.040 sum_up_and_integrate 107 10.3 0.004 0.004 13.543 13.569 integrate_v_rspace 107 11.3 0.327 0.329 13.454 13.480 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.225 13.241 multiply_cannon 1999 13.5 0.303 0.307 11.810 11.816 multiply_cannon_loop 1999 14.5 0.249 0.253 10.847 10.871 prepare_preconditioner 11 7.9 0.000 0.000 10.695 10.704 make_preconditioner 11 8.9 0.000 0.000 10.695 10.704 make_m2s 3998 13.5 0.041 0.041 10.167 10.178 ot_mini 96 10.5 0.001 0.001 10.103 10.105 density_rs2pw 107 9.7 0.007 0.007 9.997 10.100 make_images 3998 14.5 1.047 1.070 10.006 10.016 make_full_inverse_cholesky 11 9.9 0.002 0.002 9.568 9.843 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 9.014 9.014 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.502 8.583 pw_gpu_r3dc1d_3d_ps 546 13.1 2.181 2.193 7.872 7.887 pw_gpu_c1dr3d_3d_ps 535 14.2 2.064 2.083 7.465 7.499 grid_integrate_task_list 107 12.3 7.185 7.208 7.185 7.208 grid_collocate_task_list 107 9.7 6.955 7.036 6.955 7.036 init_scf_run 11 5.9 0.000 0.000 6.609 6.609 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.608 6.608 qs_ot_get_derivative 96 11.5 0.002 0.002 6.240 6.241 make_images_data 3998 15.5 0.052 0.052 5.934 5.950 potential_pw2rs 107 12.3 0.034 0.034 5.942 5.942 multiply_cannon_multrec 3998 15.5 1.801 1.825 5.932 5.938 hybrid_alltoall_any 3998 16.5 4.398 4.407 5.722 5.740 copy_dbcsr_to_fm 147 11.2 0.142 0.143 5.720 5.722 transfer_dbcsr_to_fm 11 10.9 0.037 0.041 5.319 5.325 dbcsr_to_fm_plan_create 11 12.9 4.422 4.713 4.973 4.974 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.352 4.481 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.236 4.250 build_core_ppl_forces 11 5.9 4.031 4.108 4.031 4.108 mp_alltoall_z22v 1081 15.6 3.948 3.962 3.948 3.962 ot_diis_step 96 11.5 0.005 0.006 3.841 3.841 wfi_extrapolate 11 7.9 0.001 0.001 3.808 3.808 dbcsr_mm_accdrv_process 8494 16.1 0.477 0.639 3.778 3.806 qs_create_task_list 11 7.9 0.000 0.000 3.497 3.609 generate_qs_task_list 11 8.9 1.478 1.494 3.496 3.609 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.393 3.396 apply_single 107 13.6 0.001 0.001 3.393 3.395 mp_waitall_1 56411 16.9 3.354 3.371 3.354 3.371 calculate_dm_sparse 107 9.5 0.001 0.001 3.182 3.182 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.170 3.170 qs_ot_get_p 107 10.4 0.001 0.001 3.165 3.165 jit_kernel_multiply 13 15.9 2.749 2.934 2.749 2.934 multiply_cannon_sync_h2d 3998 15.5 2.736 2.737 2.736 2.737 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.707 2.708 build_kinetic_matrix_low 22 6.9 2.518 2.553 2.616 2.651 transfer_rs2pw 439 10.6 0.007 0.007 2.458 2.568 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.510 2.512 yz_to_x 546 14.1 0.418 0.422 2.422 2.431 pw_poisson_solve 107 10.3 0.003 0.003 2.427 2.429 x_to_yz 535 15.2 0.450 0.451 2.394 2.394 calculate_first_density_matrix 1 7.0 0.000 0.000 2.368 2.369 cp_fm_cholesky_invert 11 10.9 2.359 2.359 2.359 2.359 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.249 2.249 dbcsr_complete_redistribute 306 12.1 0.724 0.772 1.905 2.175 transfer_rs2pw_140 118 11.5 1.475 1.492 2.048 2.168 build_core_ppl 11 7.9 2.098 2.113 2.098 2.113 qs_ot_p2m_diag 44 11.0 0.077 0.078 2.059 2.060 pw_gpu_fg 546 14.1 1.982 2.007 1.982 2.007 build_overlap_matrix_low 22 6.9 1.881 1.882 1.972 1.973 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.693 1.971 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=97.857, yerr=0.0 Plot: name="H2O-64_nonortho_timings_6cpu_1gpu", title="Timings of H2O-64_nonortho with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="rest", label="rest", y=70.866, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.185, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.955, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="dbcsr_to_fm_plan_create", label="dbcsr_to_fm_plan_create", y=4.422, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.398, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.031, yerr=0.0 Running w64PBE.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/w64PBE_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.043 0.045 245.871 245.871 qs_mol_dyn_low 1 2.0 0.005 0.005 245.147 245.149 qs_forces 11 3.9 0.002 0.002 245.093 245.093 qs_energies 11 4.9 0.001 0.001 211.845 211.846 velocity_verlet 10 3.0 0.002 0.002 193.172 193.191 scf_env_do_scf 11 5.9 0.001 0.002 190.116 190.117 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 164.131 164.131 rebuild_ks_matrix 117 8.5 0.001 0.001 122.250 122.254 qs_ks_build_kohn_sham_matrix 117 9.5 0.026 0.026 122.249 122.253 qs_ks_update_qs_env 120 7.8 0.001 0.001 108.642 108.647 fft_wrap_pw1pw2 2000 12.9 0.046 0.047 71.346 71.384 fft_wrap_pw1pw2_200 1298 14.3 0.009 0.009 67.643 67.681 qs_vxc_create 117 10.5 0.002 0.002 62.627 62.645 xc_vxc_pw_create 117 11.5 1.553 1.559 62.624 62.642 qs_rho_update_rho_low 117 7.9 0.001 0.001 62.097 62.103 calculate_rho_elec 117 8.9 1.284 1.285 62.096 62.102 sum_up_and_integrate 117 10.5 0.005 0.005 44.891 44.931 integrate_v_rspace 117 11.5 0.225 0.228 44.693 44.733 grid_collocate_task_list 117 9.9 41.968 42.125 41.968 42.125 xc_pw_derive 702 13.5 0.009 0.009 39.816 39.864 pw_gpu_c1dr3d_3d_ps 1053 15.2 11.032 11.072 38.220 38.221 xc_rho_set_and_dset_create 117 12.5 0.970 0.980 34.238 34.267 grid_integrate_task_list 117 12.5 33.234 33.276 33.234 33.276 pw_gpu_r3dc1d_3d_ps 947 14.5 9.963 10.061 33.067 33.104 xc_pw_divergence 117 12.5 0.005 0.006 26.431 26.470 init_scf_loop 14 6.8 0.001 0.001 25.935 25.936 mp_alltoall_z22v 2000 16.9 19.202 19.264 19.202 19.264 density_rs2pw 117 9.9 0.009 0.009 18.820 18.986 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 18.522 18.826 dbcsr_multiply_generic 2077 12.5 0.149 0.150 18.621 18.654 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.412 14.413 qs_scf_new_mos 106 7.8 0.001 0.001 13.912 13.916 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.911 13.915 x_to_yz 1053 16.2 2.544 2.547 12.744 12.750 xc_functional_eval 117 13.5 0.002 0.002 12.553 12.581 pbe_lda_eval 117 14.5 12.552 12.580 12.552 12.580 ot_scf_mini 106 9.8 0.003 0.003 12.472 12.475 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 12.227 12.227 potential_pw2rs 117 12.5 0.061 0.061 11.234 11.239 yz_to_x 947 15.5 1.849 1.851 10.851 10.908 prepare_preconditioner 14 7.8 0.000 0.000 10.828 10.828 make_preconditioner 14 8.8 0.000 0.000 10.828 10.828 build_core_ppl_forces 11 5.9 9.173 9.411 9.173 9.411 multiply_cannon 2077 13.5 0.321 0.325 9.257 9.267 init_scf_run 11 5.9 0.000 0.000 9.015 9.016 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.015 9.015 pw_gpu_sf 1053 16.2 8.472 8.479 8.472 8.479 multiply_cannon_loop 2077 14.5 0.257 0.260 8.203 8.228 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.957 8.017 make_m2s 4154 13.5 0.045 0.045 7.785 7.795 ot_mini 106 10.8 0.001 0.001 7.646 7.648 make_images 4154 14.5 1.037 1.043 7.599 7.610 pw_gpu_fg 947 15.5 7.525 7.540 7.525 7.540 wfi_extrapolate 11 7.9 0.001 0.001 7.037 7.037 build_kinetic_matrix_low 22 6.9 6.394 6.434 6.491 6.529 make_full_inverse_cholesky 14 9.8 0.000 0.000 5.880 6.037 pw_gpu_ffc 1053 16.2 5.953 5.980 5.953 5.980 build_overlap_matrix_low 22 6.9 5.431 5.438 5.513 5.519 pw_poisson_solve 117 10.5 0.003 0.003 4.864 4.868 qs_ot_get_derivative 106 11.8 0.002 0.002 4.809 4.810 transfer_rs2pw 479 10.8 0.009 0.010 4.506 4.730 pw_gpu_cff 947 15.5 4.665 4.674 4.665 4.674 make_full_single_inverse 14 9.8 0.002 0.002 4.342 4.343 multiply_cannon_multrec 4154 15.5 1.758 1.766 4.296 4.315 pw_derive 1053 13.8 4.159 4.165 4.159 4.165 make_images_data 4154 15.5 0.059 0.060 4.064 4.072 transfer_rs2pw_200 128 11.7 2.690 2.725 3.765 3.994 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.907 3.945 hybrid_alltoall_any 4154 16.5 2.811 2.828 3.825 3.832 copy_dbcsr_to_fm 143 10.8 0.089 0.090 3.703 3.710 build_core_ppl 11 7.9 3.540 3.590 3.540 3.590 mp_waitall_1 58635 17.0 3.521 3.559 3.521 3.559 transfer_dbcsr_to_fm 14 10.8 0.003 0.005 3.330 3.332 transfer_pw2rs 479 13.4 0.006 0.006 3.184 3.187 dbcsr_to_fm_plan_create 14 12.8 2.784 2.857 3.139 3.142 ot_diis_step 106 11.8 0.005 0.006 2.817 2.817 pw_copy 1755 13.0 2.759 2.766 2.759 2.766 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.738 2.738 dbcsr_sym_matrix_vector_mult 1269 12.5 0.038 0.038 2.696 2.698 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.678 2.687 transfer_pw2rs_200 128 14.1 1.641 1.664 2.552 2.558 qs_create_task_list 11 7.9 0.000 0.000 2.535 2.557 generate_qs_task_list 11 8.9 1.423 1.436 2.535 2.557 gev_build_subspace 23 11.5 0.011 0.011 2.522 2.522 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.405 2.415 apply_single 120 13.8 0.001 0.001 2.405 2.415 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.304 2.304 2.310 2.311 dbcsr_mm_accdrv_process 9444 16.2 0.482 0.629 2.265 2.278 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.245 2.246 pw_poisson_set 118 11.5 0.005 0.005 2.172 2.177 calculate_dm_sparse 117 9.7 0.001 0.001 2.141 2.141 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.926 1.927 pw_integral_ab_c1d_c1d_gs 117 11.5 1.891 1.896 1.914 1.917 multiply_cannon_sync_h2d 4154 15.5 1.757 1.805 1.757 1.805 qs_ot_get_p 120 10.5 0.001 0.001 1.745 1.747 pw_axpy 1170 12.0 1.633 1.635 1.633 1.635 dbcsr_special_finalize 6231 15.5 0.036 0.036 1.549 1.553 dbcsr_complete_redistribute 309 11.8 0.556 0.568 1.389 1.547 mp_sendrecv_dv 479 12.8 1.301 1.492 1.301 1.492 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.489 1.491 dbcsr_merge_single_wm 4154 16.5 0.140 0.144 1.430 1.434 cp_fm_cholesky_invert 14 10.8 1.431 1.431 1.431 1.431 jit_kernel_multiply 13 15.1 1.253 1.389 1.253 1.389 multiply_cannon_metrocomm1 4154 15.5 0.013 0.013 1.291 1.382 calculate_rho_core 11 7.9 0.171 0.172 1.316 1.378 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.183 1.342 dbcsr_dot 1125 12.2 1.203 1.208 1.277 1.282 calculate_first_density_matrix 1 7.0 0.000 0.000 1.176 1.176 dbcsr_sort_data 4154 17.5 0.992 0.992 0.992 0.992 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.938 0.938 build_core_ppnl_forces 11 5.9 0.838 0.871 0.838 0.871 mp_sum_d 3821 11.6 0.527 0.843 0.527 0.843 dbcsr_copy 7924 13.4 0.206 0.207 0.835 0.839 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.829 0.831 qs_ot_p2m_diag 19 11.0 0.036 0.036 0.827 0.827 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.803 0.804 calculate_ptrace_kp 234 9.5 0.001 0.001 0.802 0.804 grid_create_task_list 11 9.9 0.774 0.776 0.774 0.776 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.605 0.760 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.712 0.720 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.704 0.704 cp_fm_cholesky_decompose 28 10.5 0.690 0.692 0.690 0.692 make_images_pack 4154 15.5 0.657 0.660 0.672 0.675 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.674 0.674 cp_fm_diag_elpa_base 19 14.0 0.663 0.665 0.673 0.673 calculate_ecore_overlap 22 5.9 0.002 0.002 0.331 0.658 dbcsr_finalize 4569 14.0 0.063 0.064 0.646 0.653 qs_init_subsys 1 2.0 0.001 0.001 0.637 0.637 qs_env_setup 1 3.0 0.000 0.000 0.630 0.631 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.630 0.630 pw_env_rebuild 1 5.0 0.000 0.000 0.629 0.630 cp_fm_uplo_to_full 47 13.4 0.462 0.624 0.462 0.624 pw_grid_setup 4 6.0 0.000 0.000 0.602 0.603 pw_grid_setup_internal 4 7.0 0.007 0.007 0.591 0.592 transfer_rs2pw_70 117 11.9 0.399 0.400 0.574 0.577 dbcsr_copy_into_existing 22 7.9 0.570 0.573 0.570 0.573 make_basis_sm 14 9.3 0.001 0.001 0.557 0.557 dbcsr_merge_all 4154 15.2 0.185 0.188 0.547 0.553 acc_transpose_blocks 4154 15.5 0.023 0.023 0.547 0.548 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.547 0.548 pw_zero 585 13.0 0.543 0.544 0.543 0.544 dbcsr_mm_accdrv_process_sort 9444 17.2 0.529 0.532 0.529 0.532 mp_alltoall_d11v 1526 13.9 0.489 0.498 0.489 0.498 transfer_pw2rs_70 117 14.5 0.321 0.323 0.489 0.491 pw_grid_sort 4 8.0 0.350 0.350 0.476 0.477 dbcsr_sort_indices 10944 16.6 0.451 0.452 0.451 0.452 parallel_gemm_fm_cosma 96 8.9 0.426 0.428 0.426 0.428 ot_scf_init 14 7.8 0.002 0.002 0.414 0.415 mp_sum_l 6260 13.5 0.358 0.404 0.358 0.404 compute_matrix_w 11 5.9 0.000 0.000 0.396 0.396 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.396 0.396 reorthogonalize_vectors 10 9.0 0.000 0.000 0.385 0.385 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.234 0.237 0.359 0.362 mp_alltoall_i22 504 14.0 0.208 0.358 0.208 0.358 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.337 0.338 dbcsr_add_d 1879 13.1 0.003 0.003 0.334 0.335 mp_alltoall_i 14 13.8 0.248 0.333 0.248 0.333 dbcsr_add_anytype 1879 14.1 0.174 0.176 0.331 0.332 integrate_v_core_rspace 11 7.9 0.072 0.072 0.324 0.329 distribute_tasks 11 9.9 0.322 0.323 0.322 0.323 pw_scale 468 12.0 0.312 0.312 0.312 0.312 setup_rec_index_2d 4154 14.5 0.294 0.297 0.294 0.297 multiply_cannon_multrec_finali 2077 16.5 0.005 0.005 0.274 0.277 dbcsr_mm_multrec_finalize 2077 17.5 0.022 0.023 0.269 0.272 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.267 0.268 pw_multiply_with 117 11.5 0.262 0.264 0.262 0.264 dbcsr_make_untransposed_blocks 2537 13.5 0.245 0.248 0.258 0.260 acc_transpose_blocks_sync 12462 16.5 0.252 0.255 0.252 0.255 acc_transpose_blocks_kernels 4154 16.5 0.054 0.055 0.246 0.250 dbcsr_mm_sched_finalize 2077 18.5 0.242 0.245 0.247 0.250 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=245.871, 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=127.88300000000001, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=41.968, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.234, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.202, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=12.552, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=11.032, 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 0.241 0.245 919.982 919.982 qs_mol_dyn_low 1 2.0 0.004 0.004 917.593 917.595 qs_forces 11 3.9 0.002 0.002 917.544 917.544 qs_energies 11 4.9 0.002 0.002 824.829 824.830 scf_env_do_scf 11 5.9 0.001 0.002 785.250 785.251 velocity_verlet 10 3.0 0.002 0.002 730.499 730.516 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 703.766 703.766 rebuild_ks_matrix 117 8.5 0.001 0.001 630.055 630.056 qs_ks_build_kohn_sham_matrix 117 9.5 0.027 0.027 630.054 630.055 qs_ks_update_qs_env 119 7.8 0.001 0.001 552.790 552.791 fft_wrap_pw1pw2 3053 12.6 0.069 0.069 441.113 441.687 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 422.933 423.419 qs_vxc_create 117 10.5 0.003 0.003 387.084 387.102 xc_vxc_pw_create 117 11.5 4.877 4.895 387.081 387.100 xc_rho_set_and_dset_create 117 12.5 6.186 6.189 255.316 255.876 qs_rho_update_rho_low 117 7.9 0.002 0.002 229.521 229.527 calculate_rho_elec 234 8.9 7.028 7.030 229.519 229.525 pw_gpu_c1dr3d_3d_ps 1521 15.1 123.900 124.444 220.891 220.931 pw_gpu_r3dc1d_3d_ps 1532 14.1 125.692 126.028 220.133 220.747 xc_pw_derive 702 13.5 0.011 0.011 189.705 190.158 sum_up_and_integrate 117 10.5 0.007 0.007 188.319 188.805 integrate_v_rspace 234 11.5 0.436 0.438 187.447 187.935 density_rs2pw 234 9.9 0.022 0.022 167.999 168.374 xc_functional_eval 234 13.5 0.004 0.004 150.868 151.464 libxc_spin_unpolarized_eval 234 14.5 150.425 151.017 150.865 151.460 xc_pw_divergence 117 12.5 0.007 0.007 125.503 125.946 potential_pw2rs 234 12.5 0.296 0.299 99.444 99.770 grid_integrate_task_list 234 12.5 87.566 88.377 87.566 88.377 init_scf_loop 13 6.8 0.001 0.001 81.434 81.434 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 78.057 78.058 mp_alltoall_z22v 3053 16.6 74.466 75.941 74.466 75.941 grid_collocate_task_list 234 9.9 54.318 54.755 54.318 54.755 yz_to_x 1532 15.1 7.901 7.974 45.886 46.949 x_to_yz 1521 16.1 9.242 9.266 45.723 46.232 transfer_rs2pw 947 10.9 0.020 0.020 36.802 37.331 transfer_rs2pw_400 245 11.8 25.816 26.554 32.086 32.528 pw_gpu_sf 1521 16.1 31.222 31.234 31.222 31.234 pw_gpu_fg 1532 15.1 30.858 30.957 30.858 30.957 transfer_pw2rs 947 13.5 0.015 0.016 29.943 29.945 transfer_pw2rs_400 245 14.3 21.001 21.575 26.571 26.621 init_scf_run 11 5.9 0.000 0.000 25.005 25.005 scf_env_initial_rho_setup 11 6.9 0.000 0.001 25.005 25.005 wfi_extrapolate 11 7.9 0.002 0.002 21.316 21.316 pw_gpu_ffc 1521 16.1 20.018 20.025 20.018 20.025 dbcsr_multiply_generic 2139 12.6 0.151 0.153 19.179 19.689 pw_poisson_solve 117 10.5 0.004 0.004 17.765 17.775 pw_gpu_cff 1532 15.1 17.540 17.554 17.540 17.554 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 14.456 14.649 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.336 14.404 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 14.082 14.082 qs_scf_new_mos 106 7.8 0.001 0.001 14.060 14.063 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.059 14.062 ot_scf_mini 106 9.8 0.003 0.003 12.603 12.607 pw_derive 1053 13.8 12.487 12.557 12.487 12.557 prepare_preconditioner 13 7.8 0.000 0.000 10.325 10.330 make_preconditioner 13 8.8 0.000 0.000 10.325 10.330 mp_waitall_1 60839 17.0 9.157 9.734 9.157 9.734 multiply_cannon 2139 13.6 0.323 0.325 9.375 9.379 pw_copy 2223 13.1 9.238 9.251 9.238 9.251 mp_sendrecv_dv 947 12.9 7.537 8.788 7.537 8.788 pw_integral_ab_c1d_c1d_gs 117 11.5 8.211 8.512 8.601 8.606 multiply_cannon_loop 2139 14.6 0.265 0.266 8.318 8.321 make_m2s 4278 13.6 0.045 0.045 7.682 7.689 ot_mini 106 10.8 0.001 0.001 7.675 7.677 make_images 4278 14.6 1.024 1.031 7.496 7.503 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.230 7.249 pw_poisson_set 118 11.5 0.006 0.006 6.798 6.808 build_core_ppl_forces 11 5.9 6.508 6.704 6.508 6.704 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.479 6.567 pw_axpy 1638 11.7 6.090 6.128 6.090 6.128 make_full_inverse_cholesky 13 9.8 0.000 0.001 5.568 5.712 build_kinetic_matrix_low 22 6.9 5.353 5.357 5.440 5.444 calculate_rho_core 11 7.9 0.456 0.457 5.152 5.240 qs_ot_get_derivative 106 11.8 0.002 0.002 4.835 4.837 build_overlap_matrix_low 22 6.9 4.647 4.665 4.719 4.738 multiply_cannon_multrec 4278 15.6 1.781 1.799 4.389 4.393 make_full_single_inverse 13 9.8 0.002 0.002 4.192 4.193 transfer_rs2pw_140 234 11.9 2.963 2.981 3.980 4.090 make_images_data 4278 15.6 0.057 0.057 3.993 4.006 hybrid_alltoall_any 4278 16.6 2.762 2.768 3.756 3.769 copy_dbcsr_to_fm 138 10.8 0.082 0.085 3.632 3.641 transfer_dbcsr_to_fm 13 10.8 0.002 0.002 3.270 3.272 dbcsr_to_fm_plan_create 13 12.8 2.773 2.808 3.078 3.085 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.869 2.886 ot_diis_step 106 11.8 0.006 0.006 2.818 2.818 transfer_pw2rs_140 234 14.5 1.734 1.735 2.723 2.771 build_core_ppl 11 7.9 2.698 2.753 2.698 2.753 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.679 2.679 dbcsr_sym_matrix_vector_mult 1206 12.5 0.036 0.036 2.639 2.640 gev_build_subspace 22 11.5 0.011 0.011 2.471 2.471 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.368 2.370 apply_single 119 13.8 0.001 0.001 2.368 2.369 dbcsr_mm_accdrv_process 9536 16.3 0.490 0.641 2.332 2.353 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.307 2.309 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.246 2.260 2.252 2.266 pw_zero 702 12.6 2.199 2.213 2.199 2.213 calculate_dm_sparse 117 9.7 0.001 0.001 2.199 2.199 mp_sum_d 3883 11.6 1.279 2.051 1.279 2.051 qs_init_subsys 1 2.0 0.001 0.001 2.046 2.046 qs_env_setup 1 3.0 0.000 0.000 2.038 2.039 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.038 2.039 pw_env_rebuild 1 5.0 0.000 0.000 2.037 2.039 pw_grid_setup 4 6.0 0.000 0.000 1.973 1.974 pw_grid_setup_internal 4 7.0 0.022 0.022 1.941 1.942 qs_create_task_list 11 7.9 0.000 0.000 1.845 1.911 generate_qs_task_list 11 8.9 0.940 0.948 1.844 1.910 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.860 1.862 qs_ot_get_p 119 10.6 0.001 0.001 1.815 1.816 multiply_cannon_sync_h2d 4278 15.6 1.749 1.761 1.749 1.761 pw_grid_sort 4 8.0 1.174 1.179 1.596 1.599 dbcsr_special_finalize 6417 15.6 0.036 0.036 1.535 1.538 dbcsr_complete_redistribute 299 11.7 0.543 0.549 1.326 1.473 jit_kernel_multiply 13 15.1 1.309 1.443 1.309 1.443 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.439 1.442 mp_sum_l 6446 13.6 0.909 1.421 0.909 1.421 dbcsr_merge_single_wm 4278 16.6 0.137 0.138 1.416 1.419 integrate_v_core_rspace 11 7.9 0.157 0.157 1.355 1.360 multiply_cannon_metrocomm1 4278 15.6 0.013 0.013 1.303 1.316 cp_fm_cholesky_invert 13 10.8 1.281 1.281 1.281 1.281 dbcsr_dot 1134 12.2 1.196 1.198 1.276 1.280 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.126 1.270 calculate_first_density_matrix 1 7.0 0.000 0.000 1.202 1.202 pw_scale 585 11.9 1.171 1.175 1.171 1.175 dbcsr_sort_data 4278 17.6 0.985 0.987 0.985 0.987 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.983 0.984 fft_wrap_pw1pw2_20 468 13.2 0.002 0.002 0.906 0.943 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=919.982, 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=357.933, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=150.425, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=125.692, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=123.9, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=87.566, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=74.466, yerr=0.0 Running ZnO.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/ZnO_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.025 0.027 90.302 90.302 qs_energies 1 2.0 0.001 0.001 88.863 88.863 scf_env_do_scf 1 3.0 0.000 0.000 87.836 87.836 scf_env_do_scf_inner_loop 10 4.0 0.004 0.005 87.836 87.836 qs_scf_new_mos_kp 10 5.0 0.000 0.000 85.265 85.337 do_general_diag_kp 10 6.0 34.852 34.869 85.265 85.337 cp_cfm_geeig_local 14975 7.0 31.510 31.794 31.510 31.794 kpoint_density_transform 10 7.0 0.015 0.015 17.171 17.174 kpoint_density_transform_regul 10 8.0 0.158 0.164 17.139 17.139 kp_density_fft 10 9.0 2.015 2.024 13.477 13.477 k_grid_to_cell_fft 910 10.0 2.639 2.657 9.462 9.465 fft3d_s 28881 11.0 6.797 6.812 6.823 6.839 mp_alltoall_z11v 910 10.0 2.000 2.012 2.000 2.012 qs_ks_update_qs_env 10 5.0 0.000 0.000 1.884 1.957 copy_fm_to_dbcsr 8860 9.0 0.050 0.052 1.820 1.831 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="ZnO", label="ZnO", y=90.302, yerr=0.0 Plot: name="ZnO_timings_6cpu_1gpu", title="Timings of ZnO with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="rest", label="rest", y=12.489000000000004, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="do_general_diag_kp", label="do_general_diag_kp", y=34.852, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="cp_cfm_geeig_local", label="cp_cfm_geeig_local", y=31.51, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="fft3d_s", label="fft3d_s", y=6.797, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="k_grid_to_cell_fft", label="k_grid_to_cell_fft", y=2.639, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="kp_density_fft", label="kp_density_fft", y=2.015, yerr=0.0 Running GW_PBE_4benzene.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/GW_PBE_4benzene_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.024 105.604 105.604 qs_energies 1 2.0 0.000 0.000 105.260 105.261 mp2_main 1 3.0 0.000 0.000 98.353 98.355 mp2_gpw_main 1 4.0 0.000 0.000 96.591 96.593 rpa_ri_compute_en 1 5.0 0.000 0.000 88.403 88.404 rpa_num_int 1 6.0 0.001 0.001 88.394 88.395 dbt_total 2336 9.6 0.021 0.021 70.389 70.389 compute_mat_P_omega 1 7.0 0.002 0.003 70.364 70.364 compute_mat_P_omega_contract 10 8.0 5.516 5.531 70.054 70.067 dbt_contract 787 11.0 0.048 0.049 46.447 46.448 dbt_tas_total 1149 12.2 0.145 0.145 36.173 36.173 dbt_tas_multiply 807 12.1 0.003 0.003 35.467 35.468 dbt_tas_dbm 807 14.1 0.006 0.006 27.789 27.789 dbm_multiply 807 16.1 26.445 26.758 26.445 26.758 compute_mat_P_omega_calc_M_occ 250 9.0 5.477 5.487 24.458 24.458 dbt_copy 1107 10.7 0.066 0.068 24.263 24.364 dbt_tas_mm_1N 524 15.1 0.003 0.003 17.958 18.323 dbt_reshape 594 11.8 6.700 6.901 16.379 16.469 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.371 15.371 compute_QP_energies 1 7.0 0.000 0.000 12.235 12.235 compute_self_energy_cubic_gw 1 8.0 0.129 0.130 12.235 12.235 dbt_tas_reserve_blocks_index 3266 14.3 0.667 0.670 10.359 10.527 dbm_reserve_blocks 3634 15.3 9.981 10.147 9.981 10.147 dbt_crop 1042 12.0 6.705 6.773 8.994 9.072 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.916 8.917 dbt_reserve_blocks_index 2347 13.0 0.323 0.327 8.660 8.878 dbt_reserve_blocks_index_array 2289 12.1 0.011 0.011 8.461 8.699 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 8.178 8.178 mp_waitall_2 2656 15.9 7.823 7.858 7.823 7.858 dbt_tas_mm_2 251 15.0 0.003 0.003 7.598 7.599 dbt_communicate_buffer 594 12.8 0.013 0.013 7.119 7.158 scf_env_do_scf 1 3.0 0.000 0.000 6.361 6.361 scf_env_do_scf_inner_loop 17 4.0 0.001 0.002 6.361 6.361 contract_cubic_gw 21 9.0 0.000 0.000 5.761 5.761 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.632 5.638 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.494 5.505 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.570 4.622 multiply_cannon 30 9.1 0.008 0.008 4.370 4.417 dbt_tas_copy 511 11.5 2.508 2.516 4.355 4.400 multiply_cannon_loop 30 10.1 0.005 0.005 4.315 4.363 multiply_cannon_multrec 60 11.1 0.240 0.249 3.764 3.776 get_2c_integrals 1 6.0 0.000 0.000 3.731 3.731 qs_scf_new_mos 17 5.0 0.000 0.001 3.465 3.506 dbcsr_mm_accdrv_process 328 12.3 0.023 0.023 3.233 3.237 jit_kernel_multiply 17 11.6 3.203 3.206 3.203 3.206 mp_sync 8688 11.6 2.591 3.114 2.591 3.114 compute_2c_integrals 1 7.0 0.000 0.000 2.936 2.936 trace_sigma_gw 21 9.0 0.387 0.398 2.807 2.807 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.470 2.475 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.223 0.227 2.314 2.458 fill_fm_L_from_L_loc_non_block 1 8.0 0.000 0.000 2.415 2.437 convert_to_new_pgrid 2421 14.1 0.036 0.036 2.398 2.408 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.371 2.373 dbm_copy 1614 15.1 2.362 2.372 2.362 2.372 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.340 2.342 fill_fm_L_from_L_loc_non_block 1 9.0 2.316 2.338 2.316 2.338 rebuild_ks_matrix 17 6.0 0.000 0.000 2.333 2.335 build_3c_integrals 5 6.0 1.477 1.509 2.121 2.265 dbt_split_copyback 70 10.6 0.886 0.894 2.197 2.227 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=105.604, 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=47.949999999999996, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=26.445, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=9.981, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=7.823, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.705, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=6.7, 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 0.026 0.027 201.981 201.981 qs_forces 1 2.0 0.000 0.000 201.521 201.521 rebuild_ks_matrix 7 6.6 0.000 0.000 197.291 197.291 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 197.291 197.291 hfx_ks_matrix 7 8.6 0.000 0.000 193.444 193.452 dbt_total 849 11.0 0.010 0.010 142.210 142.210 hfx_ri_update_ks 7 9.6 0.000 0.000 110.638 110.638 hfx_ri_update_ks_Pmat 7 10.6 23.208 23.267 110.633 110.633 qs_energies 1 3.0 0.000 0.000 105.767 105.767 scf_env_do_scf 1 4.0 0.000 0.000 103.736 103.736 qs_ks_update_qs_env 8 6.0 0.000 0.000 101.589 101.590 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 95.709 95.709 hfx_ri_update_forces 1 7.0 1.127 1.154 82.803 82.811 dbt_contract 207 12.4 0.051 0.051 80.823 80.823 dbt_tas_total 369 13.4 0.080 0.080 66.630 66.630 dbt_tas_multiply 216 13.5 0.001 0.001 63.611 63.611 dbt_copy 423 11.8 0.045 0.046 56.542 56.991 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 55.749 55.749 dbt_tas_dbm 216 15.5 0.002 0.002 49.836 49.836 init_scf_loop 2 5.0 0.000 0.000 47.986 47.986 hfx_ri_forces_Pmat_3c 1 8.0 3.674 3.696 47.621 47.633 dbm_multiply 216 17.5 46.652 46.761 46.652 46.761 dbt_reshape 175 13.2 18.835 18.968 43.051 43.334 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 30.421 30.422 precalc_derivatives 1 8.0 1.965 1.983 29.003 29.004 mp_waitall_2 1022 16.5 22.586 22.606 22.586 22.606 dbt_tas_mm_2 91 16.5 0.001 0.001 20.823 20.823 dbt_communicate_buffer 175 14.2 0.005 0.005 18.548 18.592 dbt_tas_reserve_blocks_index 1323 15.4 1.719 1.726 18.106 18.415 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 17.497 17.497 dbm_reserve_blocks 1491 16.3 17.022 17.339 17.022 17.339 dbt_crop 372 13.7 13.097 13.203 16.926 17.045 dbt_tas_mm_3T 77 17.1 0.001 0.001 15.594 15.915 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 15.696 15.696 build_3c_derivatives 3 9.0 2.503 2.543 15.454 15.456 dbt_reserve_blocks_index 889 14.5 0.642 0.654 14.626 14.881 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 14.755 14.755 dbt_reserve_blocks_index_array 859 13.5 0.007 0.007 14.337 14.585 dbt_tas_mm_3N 37 15.4 0.000 0.000 10.964 10.995 dbt_tas_copy 248 12.5 4.343 4.380 8.222 8.322 mp_sync 2901 12.8 6.828 7.256 6.828 7.256 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.625 5.625 dbt_tas_replicate 168 15.1 2.309 2.314 5.135 5.137 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.825 4.841 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.778 1.779 4.651 4.652 dbt_tas_communicate_buffer 336 16.2 0.006 0.006 4.057 4.081 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=201.981, 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=73.678, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=46.652, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=23.208, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=22.586, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=18.835, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=17.022, 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 0.014 106.196 106.196 qs_energies 1 2.0 0.000 0.000 105.996 105.996 mp2_main 1 3.0 0.000 0.000 97.185 97.185 mp2_gpw_main 1 4.0 0.001 0.001 96.620 96.620 mp2_ri_gpw_compute_in 1 5.0 0.573 0.577 51.743 51.754 mp2_ri_gpw_compute_en 1 5.0 0.094 0.094 44.813 44.824 mp2_ri_gpw_compute_in_loop 1 6.0 0.014 0.014 43.300 43.308 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.918 12.988 42.127 42.132 dbcsr_multiply_generic 2666 8.0 0.164 0.165 22.634 22.857 ao_to_mo_and_store_B_mult_1 1328 7.0 0.014 0.014 21.699 21.921 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.740 0.743 16.814 16.863 mp2_eri_3c_integrate_gpw 1328 7.0 0.018 0.018 16.385 16.622 local_gemm 1040 8.0 16.074 16.125 16.074 16.125 make_m2s 5332 9.0 0.059 0.060 12.916 12.935 make_images 5332 10.0 2.243 2.255 12.724 12.742 multiply_cannon 2666 9.0 0.419 0.431 9.026 9.258 make_images_data 5332 11.0 0.072 0.073 8.743 8.770 hybrid_alltoall_any 5332 12.0 8.539 8.568 8.565 8.593 multiply_cannon_loop 2666 10.0 0.209 0.213 7.869 8.084 get_2c_integrals 1 6.0 0.005 0.005 7.857 7.869 scf_env_do_scf 1 3.0 0.000 0.000 7.863 7.865 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 7.863 7.864 fft_wrap_pw1pw2 26668 10.4 0.146 0.151 7.702 7.820 integrate_v_rspace 1338 8.0 1.056 1.058 7.786 7.803 collocate_function 1328 8.0 5.236 5.324 7.367 7.584 compute_2c_integrals 1 7.0 0.008 0.008 7.283 7.283 compute_2c_integrals_loop_lm 1 8.0 0.023 0.023 7.020 7.109 mp2_eri_2c_integrate_gpw 1 9.0 2.239 2.260 6.997 7.086 mp2_ri_gpw_compute_en_comm 221 7.0 1.056 1.059 6.048 6.220 qs_scf_new_mos 10 5.0 0.000 0.000 6.173 6.177 grid_integrate_task_list 1338 9.0 5.395 5.405 5.395 5.405 mp2_ri_gpw_compute_en_ener 1040 7.0 5.177 5.218 5.177 5.218 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.463 3.468 4.969 4.996 fft_wrap_pw1pw2_20 10647 11.4 0.024 0.025 4.524 4.661 multiply_cannon_multrec 2676 11.0 1.898 2.079 4.027 4.215 mp_sendrecv_dm3 442 8.0 3.939 4.128 3.939 4.128 pw_gpu_r3dc1d_3d 13282 12.2 3.809 3.945 3.809 3.945 copy_dbcsr_to_fm 1351 8.0 0.092 0.095 3.516 3.534 eigensolver 11 5.8 0.002 0.002 3.468 3.472 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.750 2.751 cp_fm_diag_elpa_base 11 7.8 2.661 2.679 2.749 2.749 potential_pw2rs 2666 10.0 0.104 0.106 2.653 2.691 pw_gpu_c1dr3d_3d 13280 12.7 2.664 2.677 2.664 2.677 replicate_iaK_2intgroup 1 6.0 2.141 2.149 2.285 2.294 collocate_single_gaussian 1328 10.0 0.104 0.107 2.267 2.269 fill_local_i_aL 884 7.5 2.224 2.261 2.224 2.261 fft_wrap_pw1pw2_10 15957 11.5 0.022 0.022 2.239 2.255 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.146 2.205 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=106.196, 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=58.034, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=16.074, 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=12.918, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.539, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.395, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="collocate_function", label="collocate_function", y=5.236, 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 0.105 0.106 201.385 201.385 qs_energies 1 2.0 0.000 0.000 200.233 200.233 scf_env_do_scf 1 3.0 0.000 0.000 186.074 186.074 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 186.074 186.074 qs_ks_update_qs_env 15 5.0 0.000 0.000 86.799 86.811 rebuild_ks_matrix 15 6.0 0.000 0.000 86.588 86.600 qs_ks_build_kohn_sham_matrix 15 7.0 0.004 0.004 86.588 86.600 qs_scf_new_mos 15 5.0 0.169 0.170 66.858 66.874 fft_wrap_pw1pw2 1071 10.6 0.028 0.029 55.851 55.867 eigensolver 15 6.0 0.002 0.002 47.696 47.785 qs_vxc_create 15 8.0 0.176 0.181 43.299 43.309 sum_up_and_integrate 15 8.0 0.001 0.001 41.749 41.768 integrate_v_rspace 15 9.0 0.048 0.048 41.721 41.741 grid_integrate_task_list 15 10.0 33.982 33.994 33.982 33.994 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.751 29.751 calculate_rho_elec 16 6.0 0.192 0.192 29.751 29.751 cp_fm_diag_elpa 15 7.0 0.000 0.000 28.911 28.917 cp_fm_diag_elpa_base 15 8.0 27.045 27.648 28.905 28.906 calculate_vxc_nlvdw 15 9.0 1.117 1.129 28.184 28.186 fft_wrap_pw1pw2_150 735 11.9 0.005 0.005 28.133 28.167 pw_gpu_r3dc1d_3d_ps 516 12.6 6.469 6.567 27.967 27.994 pw_gpu_c1dr3d_3d_ps 555 12.7 5.774 5.811 27.849 27.861 cp_fm_cholesky_restore 45 7.0 16.835 17.593 16.835 17.593 grid_collocate_task_list 16 7.0 17.356 17.376 17.356 17.376 copy_dbcsr_to_fm 16 5.9 0.506 0.511 16.344 16.362 dbcsr_to_fm_plan_create 16 6.9 14.140 14.537 15.410 15.417 fft_wrap_pw1pw2_200 212 11.3 0.001 0.001 14.937 14.993 vdW_theta_forward 15 10.0 0.624 0.627 12.587 12.600 density_rs2pw 16 7.0 0.002 0.002 12.195 12.221 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.224 10.224 vdW_theta_inverse 15 10.0 0.415 0.418 10.024 10.024 mp_alltoall_z22v 1071 14.6 9.397 9.611 9.397 9.611 pw_gpu_ffc 555 13.7 9.182 9.210 9.182 9.210 pw_gpu_cff 516 13.6 8.928 8.954 8.928 8.954 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.950 8.951 xc_vxc_pw_create 15 9.0 0.190 0.191 8.008 8.011 potential_pw2rs 15 10.0 0.007 0.007 7.691 7.699 pw_gpu_fg 516 13.6 7.106 7.108 7.106 7.108 pw_gpu_sf 555 13.7 6.912 6.914 6.912 6.914 x_to_yz 555 13.7 1.020 1.024 5.949 6.002 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.800 5.802 yz_to_x 516 13.6 0.939 0.942 5.407 5.560 prepare_nlvdw_density 15 9.0 0.071 0.071 5.201 5.202 xc_pw_derive 90 11.0 0.001 0.001 5.116 5.118 cp_fm_uplo_to_full 30 8.0 3.808 5.074 3.808 5.074 build_core_ppnl 1 5.0 4.913 4.943 4.913 4.943 xc_rho_set_and_dset_create 15 10.0 0.134 0.136 4.361 4.373 gspace_mixing 14 5.0 0.132 0.133 4.289 4.289 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=201.385, 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=92.02699999999999, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.982, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=27.045, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.356, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=16.835, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="dbcsr_to_fm_plan_create", label="dbcsr_to_fm_plan_create", y=14.14, 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 1.998 1.999 163.910 163.910 qs_energies 1 2.0 0.000 0.000 161.816 161.816 ls_scf 1 3.0 0.000 0.000 154.326 154.327 ls_scf_main 1 4.0 0.000 0.001 142.845 142.845 density_matrix_trs4 5 5.0 0.004 0.004 113.869 113.882 dbcsr_multiply_generic 95 6.2 0.166 0.167 98.188 98.201 multiply_cannon 95 7.2 1.670 1.746 68.982 69.198 multiply_cannon_loop 95 8.2 0.177 0.179 57.749 58.027 multiply_cannon_multrec 190 9.2 43.917 43.919 49.240 49.260 ls_scf_dm_to_ks 5 5.0 0.000 0.000 27.047 27.050 make_m2s 190 7.2 0.016 0.016 24.741 24.752 make_images 190 8.2 5.394 5.557 24.183 24.194 matrix_ls_to_qs 5 6.0 0.000 0.000 17.902 17.922 dbcsr_complete_redistribute 11 7.5 10.801 10.823 15.252 15.268 matrix_decluster 5 7.0 0.000 0.000 13.908 13.930 arnoldi_extremal 6 6.2 0.000 0.000 11.932 11.934 arnoldi_normal_ev 6 7.2 0.005 0.005 11.932 11.934 build_subspace 12 8.2 0.034 0.034 11.694 11.694 qs_ks_update_qs_env 6 6.2 0.000 0.000 10.978 11.000 dbcsr_matrix_vector_mult 310 9.0 0.078 0.078 10.563 10.671 rebuild_ks_matrix 6 7.2 0.000 0.000 10.599 10.602 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.599 10.602 make_images_data 190 9.2 0.006 0.006 10.256 10.349 build_dftb_coulomb 6 9.2 0.827 0.830 10.298 10.301 dbcsr_matrix_vector_mult_local 310 10.0 10.027 10.136 10.031 10.139 hybrid_alltoall_any 201 10.0 6.786 6.885 9.852 9.949 ls_scf_init_scf 1 4.0 0.000 0.000 9.739 9.741 tb_ewald_overlap 6 10.2 9.216 9.293 9.216 9.293 calculate_norms 380 9.2 7.808 8.109 7.808 8.109 dbcsr_finalize 277 7.6 0.109 0.114 7.747 7.915 ls_scf_init_matrix_S 1 5.0 0.000 0.000 7.868 7.876 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.429 7.430 dbcsr_merge_all 247 8.6 1.496 1.633 7.091 7.247 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 7.133 7.134 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.785 6.881 build_neighbor_lists_sab_tbe 1 5.0 6.598 6.693 6.598 6.693 setup_rec_index_2d 190 8.2 4.928 4.961 4.928 4.961 dbcsr_copy 443 8.0 0.910 0.954 4.916 4.957 dbcsr_special_finalize 285 9.2 0.005 0.005 4.910 4.914 dbcsr_sort_indices 643 10.1 4.681 4.681 4.681 4.681 dbcsr_data_new 3509 9.3 4.631 4.651 4.631 4.651 dbcsr_add_d 130 6.0 0.001 0.001 4.399 4.542 dbcsr_add_anytype 130 7.0 1.866 1.868 4.398 4.541 dbcsr_dot 66 6.3 3.930 3.937 4.244 4.419 dbcsr_mm_accdrv_process 8119 10.0 0.439 0.498 4.234 4.244 dbcsr_copy_into_existing 5 8.0 3.994 3.997 3.994 3.997 dbcsr_mm_accdrv_process_sort 8119 11.0 3.737 3.746 3.737 3.746 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.608 3.686 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.608 3.686 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.578 3.657 dbcsr_mm_accdrv_init 95 11.2 0.170 0.242 3.578 3.656 tree_to_linear_d 11 10.5 3.585 3.595 3.585 3.595 mp_waitall_1 2666 10.6 3.544 3.591 3.544 3.591 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=163.91, 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=82.14099999999999, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=43.917, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=10.801, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=10.027, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.216, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.808, yerr=0.0 Running dbcsr.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/dbcsr_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.005 0.006 50.250 50.250 lib_test 1 2.0 0.000 0.000 50.240 50.243 dbcsr_run_tests 3 3.0 0.000 0.001 50.239 50.242 test_multiplies_multiproc 3 4.0 0.001 0.001 38.977 38.999 dbcsr_multiply_generic 9 5.0 0.002 0.002 30.024 30.029 multiply_cannon 9 6.0 0.118 0.214 19.681 20.280 multiply_cannon_loop 9 7.0 0.003 0.003 18.137 18.483 multiply_cannon_multrec 18 8.0 9.711 10.031 16.922 17.243 dbcsr_make_random_matrix 9 4.0 7.812 7.818 11.127 11.151 dbcsr_finalize 27 5.7 0.001 0.001 7.548 7.598 dbcsr_merge_all 18 6.5 3.743 3.771 7.429 7.476 dbcsr_mm_accdrv_process 8199 9.0 1.146 1.314 7.004 7.010 dbcsr_redistribute 9 5.0 3.681 3.682 6.205 6.209 make_m2s 18 6.0 0.001 0.001 5.252 5.255 make_images 18 7.0 0.390 0.404 5.216 5.219 dbcsr_mm_accdrv_process_sort 8199 10.0 4.783 4.789 4.783 4.789 make_images_data 18 8.0 0.001 0.001 3.083 3.091 hybrid_alltoall_any 18 9.0 2.524 2.526 3.030 3.036 mp_alltoall_d11v 27 6.0 2.232 2.237 2.232 2.237 tree_to_linear_d 9 7.0 1.890 1.901 1.890 1.901 dbcsr_data_copy_aa2 18 7.5 1.651 1.658 1.651 1.658 dbcsr_data_release 507 7.7 1.462 1.471 1.462 1.471 jit_kernel_multiply 6 10.0 1.075 1.243 1.075 1.243 mp_sum_l 61 4.9 0.588 1.151 0.588 1.151 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.588 1.151 dbcsr_checksum 6 5.0 1.123 1.124 1.138 1.138 dbcsr_data_new 354 7.4 0.992 1.115 0.992 1.115 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=50.25, 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=20.52, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.711, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.812, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.783, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.743, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.681, 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 0.047 0.049 214.139 214.139 qs_mol_dyn_low 1 2.0 0.004 0.004 212.517 212.553 qs_forces 6 3.8 0.001 0.001 132.444 132.444 qs_energies 6 4.8 0.001 0.001 124.894 124.894 scf_env_do_scf 6 5.8 0.000 0.001 117.567 117.567 scf_env_do_scf_inner_loop 113 6.2 0.006 0.008 110.201 110.201 velocity_verlet 5 3.0 0.003 0.004 102.745 102.796 rebuild_ks_matrix 119 8.1 0.001 0.001 90.858 90.859 qs_ks_build_kohn_sham_matrix 119 9.1 0.026 0.026 90.858 90.859 qs_ks_update_qs_env 119 7.3 0.001 0.001 85.746 85.747 fft_wrap_pw1pw2 2059 12.4 0.043 0.043 71.833 71.886 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.010 68.873 68.977 qs_vxc_create 119 10.1 0.002 0.002 57.533 57.534 xc_vxc_pw_create 119 11.1 1.582 1.587 57.531 57.532 qmmm_el_coupling 6 3.8 0.000 0.000 41.524 41.528 qmmm_elec_with_gaussian 6 4.8 0.038 0.038 41.518 41.522 xc_pw_derive 714 13.1 0.010 0.010 40.160 40.233 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 39.694 39.853 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.756 10.764 38.479 38.514 qmmm_forces 6 3.8 0.001 0.001 35.398 35.398 qmmm_forces_with_gaussian 6 4.8 0.050 0.051 34.464 35.017 qmmm_elec_gaussian_low_G 6 6.8 34.772 34.935 34.772 34.935 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 32.967 33.539 pw_gpu_r3dc1d_3d_ps 964 14.0 9.799 9.818 33.299 33.386 xc_rho_set_and_dset_create 119 12.1 2.535 2.555 28.678 28.722 qmmm_forces_gaussian_low_G 6 6.8 27.619 28.202 27.619 28.202 xc_pw_divergence 119 12.1 0.006 0.006 26.862 26.912 qs_rho_update_rho_low 119 7.3 0.001 0.001 24.022 24.274 calculate_rho_elec 119 8.3 1.138 1.139 24.021 24.274 mp_alltoall_z22v 2059 16.4 18.743 18.826 18.743 18.826 density_rs2pw 119 9.3 0.008 0.008 17.712 17.987 sum_up_and_integrate 119 10.1 0.004 0.005 16.582 16.590 integrate_v_rspace 119 11.1 0.022 0.022 16.390 16.399 x_to_yz 1095 15.8 2.338 2.342 12.505 12.559 dbcsr_multiply_generic 2616 12.3 0.106 0.107 11.562 11.754 potential_pw2rs 119 12.1 0.035 0.036 10.668 10.668 yz_to_x 964 15.0 1.801 1.815 10.376 10.416 multiply_cannon 2616 13.3 0.237 0.237 9.786 10.092 multiply_cannon_loop 2616 14.3 0.276 0.278 9.263 9.568 qs_ks_ddapc 119 10.1 0.002 0.002 9.485 9.488 pw_gpu_sf 1095 15.8 8.508 8.513 8.508 8.513 pw_gpu_fg 964 15.0 8.149 8.263 8.149 8.263 init_scf_loop 6 6.8 0.000 0.000 7.363 7.363 qs_scf_new_mos 113 7.2 0.001 0.001 7.275 7.277 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.274 7.276 ot_scf_mini 113 9.2 0.002 0.002 6.981 6.981 multiply_cannon_multrec 5232 15.3 3.123 3.175 6.787 6.845 pw_gpu_ffc 1095 15.8 6.692 6.708 6.692 6.708 grid_integrate_task_list 119 12.1 5.700 5.709 5.700 5.709 xc_functional_eval 238 13.1 0.003 0.003 5.462 5.484 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.348 5.359 qmmm_forces_with_gaussian_LG 6 7.8 5.348 5.359 5.348 5.359 grid_collocate_task_list 119 9.3 5.131 5.163 5.131 5.163 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.145 5.146 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 4.921 4.925 qmmm_elec_with_gaussian_LG 6 7.8 4.921 4.925 4.921 4.925 pw_gpu_cff 964 15.0 4.906 4.911 4.906 4.911 init_scf_run 6 5.8 0.000 0.000 4.832 4.833 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.832 4.832 pw_poisson_solve 125 9.9 0.003 0.003 4.816 4.817 ot_mini 113 10.2 0.001 0.001 4.798 4.800 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=214.139, yerr=0.0 Plot: name="MQAE_single_node_timings_6cpu_1gpu", title="Timings of MQAE_single_node with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="rest", label="rest", y=112.45000000000002, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=34.772, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=27.619, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.743, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.756, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.799, yerr=0.0 Summary: Performance test took 42 minutes. Status: OK ---> Removed intermediate container a06dce781954 ---> 5d2e0b0afe5a Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in a293735c4b99 ---> Removed intermediate container a293735c4b99 ---> bc00e712d07d Step 47/47 : ENTRYPOINT [] ---> Running in dc2e8bfcfd97 ---> Removed intermediate container dc2e8bfcfd97 ---> a136ea58d60b [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built a136ea58d60b 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: 2026-10-08 01:11:56+00:00