StartDate: 2026-09-01 06:07:43+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: d02dd2612d7afce9318f47a5d14c8ce5f97ced01 CommitTime: 2026-09-01 10:31:42 +0800 CommitAuthor: Dynamics of Condensed Matter CommitSubject: QS: Add constrained AO fitting of Harris cube densities (#5921) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=d02dd2612d7afce9318f47a5d14c8ce5f97ced01 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 427.5MB 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 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 02cb0e091e33: Waiting 9c3d619183d2: Waiting 6cb9b761b877: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 2cd52cbb1ebe: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 2cd52cbb1ebe: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 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 ---> d26ff3f3036b Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 1c503fc27b8e Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> d271e40a77f2 Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> 230ccfd561c1 Step 33/47 : WORKDIR /opt/cp2k ---> Using cache ---> 75f5e5d1c0ac Step 34/47 : COPY ./src ./src ---> ea1acba6bcdc Step 35/47 : COPY ./data ./data ---> fb70f804d032 Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> 951d31458f22 Step 37/47 : COPY ./cmake ./cmake ---> 931af0140765 Step 38/47 : COPY ./CMakeLists.txt . ---> 5d1d8a89a0be Step 39/47 : COPY ./CMakePresets.json . ---> 9135fd06f152 Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 69d62ef4e145 Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in a19e2a7e4346 ==================== 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 a19e2a7e4346 ---> 21b0a3459abf Step 42/47 : COPY ./benchmarks ./benchmarks ---> 77f6de6c1f02 Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> 23df3e5e5ee6 Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 5c9ac7350212 Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 0edc553b0d16 ============== 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 85 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 0.030 103.211 103.211 qs_mol_dyn_low 1 2.0 0.005 0.005 102.780 102.783 qs_forces 11 3.9 0.002 0.002 102.730 102.730 qs_energies 11 4.9 0.001 0.001 91.196 91.199 scf_env_do_scf 11 5.9 0.001 0.001 75.613 75.613 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 64.640 64.640 velocity_verlet 10 3.0 0.001 0.002 63.454 63.472 rebuild_ks_matrix 119 8.3 0.001 0.001 27.891 27.895 qs_ks_build_kohn_sham_matrix 119 9.3 0.022 0.023 27.891 27.894 dbcsr_multiply_generic 2286 12.5 0.152 0.155 25.966 26.062 qs_ks_update_qs_env 119 7.6 0.001 0.001 25.864 25.866 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.344 22.344 calculate_rho_elec 119 8.7 0.906 0.907 22.343 22.343 qs_scf_new_mos 108 7.5 0.001 0.001 21.496 21.514 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.495 21.513 ot_scf_mini 108 9.5 0.003 0.003 19.484 19.488 fft_wrap_pw1pw2 1201 11.6 0.023 0.023 17.297 17.352 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.822 14.853 sum_up_and_integrate 119 10.3 0.005 0.005 14.628 14.689 integrate_v_rspace 119 11.3 0.361 0.362 14.532 14.593 multiply_cannon 2286 13.5 0.346 0.354 13.105 13.158 multiply_cannon_loop 2286 14.5 0.273 0.274 11.986 12.035 density_rs2pw 119 9.7 0.008 0.008 11.216 11.363 ot_mini 108 10.5 0.001 0.001 11.223 11.226 make_m2s 4572 13.5 0.045 0.046 11.125 11.130 make_images 4572 14.5 1.187 1.199 10.941 10.947 init_scf_loop 11 6.9 0.000 0.001 10.889 10.890 grid_collocate_task_list 119 9.7 10.192 10.320 10.192 10.320 pw_gpu_r3dc1d_3d_ps 606 13.1 2.397 2.410 8.883 8.892 pw_gpu_c1dr3d_3d_ps 595 14.2 2.277 2.296 8.385 8.449 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.199 8.365 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.945 7.945 grid_integrate_task_list 119 12.3 7.487 7.547 7.487 7.547 prepare_preconditioner 11 7.9 0.000 0.000 7.512 7.517 make_preconditioner 11 8.9 0.000 0.000 7.512 7.517 init_scf_run 11 5.9 0.000 0.000 6.951 6.951 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.951 6.951 qs_ot_get_derivative 108 11.5 0.002 0.002 6.831 6.832 potential_pw2rs 119 12.3 0.038 0.038 6.683 6.683 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.384 6.642 hybrid_alltoall_any 4725 16.4 4.831 4.836 6.616 6.622 make_images_data 4572 15.5 0.058 0.058 6.468 6.471 multiply_cannon_multrec 4572 15.5 2.115 2.116 6.454 6.459 mp_alltoall_z22v 1201 15.6 4.394 4.429 4.394 4.429 ot_diis_step 108 11.5 0.006 0.006 4.367 4.367 build_core_ppl_forces 11 5.9 4.169 4.285 4.169 4.285 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.069 4.132 wfi_extrapolate 11 7.9 0.001 0.002 4.088 4.088 dbcsr_mm_accdrv_process 9594 16.2 0.944 1.544 3.941 3.954 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.779 3.781 apply_single 119 13.6 0.001 0.001 3.779 3.781 mp_waitall_1 64495 16.9 3.663 3.676 3.663 3.676 qs_ot_get_p 119 10.4 0.001 0.002 3.642 3.644 dbcsr_complete_redistribute 329 12.2 1.245 1.278 3.349 3.607 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.451 3.470 calculate_dm_sparse 119 9.5 0.001 0.001 3.444 3.469 multiply_cannon_sync_h2d 4572 15.5 3.132 3.163 3.132 3.163 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.162 3.163 jit_kernel_multiply 13 15.6 2.371 2.958 2.371 2.958 transfer_rs2pw 487 10.6 0.008 0.009 2.696 2.892 pw_poisson_solve 119 10.3 0.003 0.003 2.781 2.787 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.773 2.774 yz_to_x 606 14.1 0.464 0.466 2.707 2.735 x_to_yz 595 15.2 0.517 0.520 2.668 2.669 qs_create_task_list 11 7.9 0.000 0.000 2.562 2.641 generate_qs_task_list 11 8.9 1.184 1.192 2.562 2.641 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.634 2.637 transfer_rs2pw_140 130 11.5 1.559 1.565 2.249 2.451 calculate_first_density_matrix 1 7.0 0.000 0.000 2.409 2.409 cp_fm_cholesky_invert 11 10.9 2.387 2.387 2.387 2.387 qs_ot_p2m_diag 50 11.0 0.090 0.091 2.378 2.378 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.365 2.367 pw_gpu_fg 606 14.1 2.301 2.319 2.301 2.319 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.248 2.250 build_core_ppl 11 7.9 2.105 2.159 2.105 2.159 dbcsr_special_finalize 6858 15.5 0.042 0.042 2.087 2.096 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=103.211, 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=72.138, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.192, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.487, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.831, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.394, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.169, 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 0.031 95.183 95.183 qs_mol_dyn_low 1 2.0 0.005 0.005 94.732 94.735 qs_forces 11 3.9 0.002 0.002 94.681 94.681 qs_energies 11 4.9 0.001 0.001 83.171 83.172 scf_env_do_scf 11 5.9 0.001 0.001 66.815 66.815 velocity_verlet 10 3.0 0.002 0.002 60.018 60.036 scf_env_do_scf_inner_loop 96 6.5 0.005 0.008 55.614 55.614 rebuild_ks_matrix 107 8.3 0.001 0.001 25.619 25.620 qs_ks_build_kohn_sham_matrix 107 9.3 0.020 0.020 25.618 25.619 dbcsr_multiply_generic 1966 12.4 0.133 0.135 23.622 23.626 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.454 23.456 qs_scf_new_mos 96 7.5 0.001 0.001 19.103 19.120 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.103 19.119 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.983 18.006 calculate_rho_elec 107 8.7 0.812 0.821 17.982 18.005 ot_scf_mini 96 9.5 0.003 0.003 17.306 17.308 fft_wrap_pw1pw2 1081 11.6 0.020 0.020 15.736 15.766 sum_up_and_integrate 107 10.3 0.004 0.004 13.731 13.755 integrate_v_rspace 107 11.3 0.330 0.331 13.646 13.670 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.533 13.590 multiply_cannon 1966 13.4 0.299 0.307 12.022 12.089 init_scf_loop 11 6.9 0.000 0.001 11.117 11.117 multiply_cannon_loop 1966 14.4 0.239 0.239 11.057 11.109 density_rs2pw 107 9.7 0.007 0.007 10.136 10.266 make_m2s 3932 13.4 0.039 0.040 10.056 10.083 ot_mini 96 10.5 0.001 0.001 10.042 10.042 make_images 3932 14.4 1.054 1.057 9.893 9.919 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.907 8.907 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.176 8.296 pw_gpu_r3dc1d_3d_ps 546 13.1 2.170 2.193 8.104 8.119 prepare_preconditioner 11 7.9 0.000 0.000 7.694 7.701 make_preconditioner 11 8.9 0.000 0.000 7.694 7.701 pw_gpu_c1dr3d_3d_ps 535 14.2 2.051 2.079 7.606 7.621 grid_integrate_task_list 107 12.3 7.271 7.293 7.271 7.293 grid_collocate_task_list 107 9.7 6.999 7.092 6.999 7.092 init_scf_run 11 5.9 0.000 0.000 6.773 6.774 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.773 6.773 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.517 6.767 multiply_cannon_multrec 3932 15.4 1.877 1.939 6.114 6.205 qs_ot_get_derivative 96 11.5 0.002 0.002 6.164 6.164 potential_pw2rs 107 12.3 0.034 0.035 6.044 6.046 hybrid_alltoall_any 4079 16.3 4.382 4.419 6.010 6.014 make_images_data 3932 15.4 0.050 0.050 5.869 5.888 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.400 4.548 build_core_ppl_forces 11 5.9 4.190 4.260 4.190 4.260 mp_alltoall_z22v 1081 15.6 4.032 4.157 4.032 4.157 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.057 4.082 wfi_extrapolate 11 7.9 0.002 0.002 3.924 3.924 dbcsr_mm_accdrv_process 8450 16.1 0.794 0.948 3.860 3.868 ot_diis_step 96 11.5 0.005 0.005 3.855 3.855 dbcsr_complete_redistribute 317 12.2 1.293 1.296 3.525 3.793 qs_create_task_list 11 7.9 0.000 0.000 3.536 3.660 generate_qs_task_list 11 8.9 1.495 1.495 3.536 3.660 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.418 3.422 apply_single 107 13.6 0.001 0.001 3.417 3.422 mp_waitall_1 55487 16.8 3.287 3.305 3.287 3.305 calculate_dm_sparse 107 9.5 0.001 0.001 3.229 3.245 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.204 3.204 qs_ot_get_p 107 10.4 0.001 0.001 3.166 3.169 multiply_cannon_sync_h2d 3932 15.4 2.821 2.852 2.821 2.852 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.781 2.811 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.798 2.800 jit_kernel_multiply 11 15.7 2.501 2.640 2.501 2.640 yz_to_x 546 14.1 0.418 0.424 2.479 2.541 transfer_rs2pw 439 10.6 0.007 0.007 2.405 2.541 x_to_yz 535 15.2 0.463 0.467 2.434 2.487 pw_poisson_solve 107 10.3 0.003 0.003 2.471 2.477 calculate_first_density_matrix 1 7.0 0.000 0.000 2.412 2.413 cp_fm_cholesky_invert 11 10.9 2.410 2.410 2.410 2.410 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.257 2.259 transfer_dbcsr_to_fm 11 10.9 0.001 0.002 2.189 2.214 pw_gpu_fg 546 14.1 2.127 2.165 2.127 2.165 transfer_rs2pw_140 118 11.5 1.412 1.439 1.995 2.145 build_core_ppl 11 7.9 2.086 2.106 2.086 2.106 qs_ot_p2m_diag 44 11.0 0.078 0.080 2.079 2.080 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.061 2.062 build_overlap_matrix_low 22 6.9 1.912 1.927 2.004 2.018 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.746 2.001 build_kinetic_matrix_low 22 6.9 1.805 1.818 1.904 1.917 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=95.183, yerr=0.0 Plot: name="H2O-64_nonortho_timings_6cpu_1gpu", title="Timings of H2O-64_nonortho with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="rest", label="rest", y=68.30900000000001, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.271, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.999, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.382, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.19, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.032, 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 0.047 0.048 248.018 248.018 qs_mol_dyn_low 1 2.0 0.004 0.005 247.276 247.279 qs_forces 11 3.9 0.002 0.002 247.224 247.224 qs_energies 11 4.9 0.001 0.001 214.442 214.443 velocity_verlet 10 3.0 0.002 0.002 194.964 194.981 scf_env_do_scf 11 5.9 0.001 0.002 192.911 192.912 scf_env_do_scf_inner_loop 106 6.8 0.006 0.008 168.407 168.407 rebuild_ks_matrix 117 8.5 0.001 0.001 127.841 127.850 qs_ks_build_kohn_sham_matrix 117 9.5 0.022 0.022 127.840 127.849 qs_ks_update_qs_env 120 7.8 0.001 0.001 113.765 113.772 fft_wrap_pw1pw2 2000 12.9 0.046 0.047 71.876 71.970 fft_wrap_pw1pw2_200 1298 14.3 0.008 0.008 68.145 68.322 qs_vxc_create 117 10.5 0.002 0.003 68.128 68.142 xc_vxc_pw_create 117 11.5 1.506 1.519 68.126 68.139 qs_rho_update_rho_low 117 7.9 0.001 0.001 62.402 62.414 calculate_rho_elec 117 8.9 1.270 1.271 62.402 62.413 sum_up_and_integrate 117 10.5 0.005 0.005 45.030 45.073 integrate_v_rspace 117 11.5 0.223 0.224 44.844 44.886 grid_collocate_task_list 117 9.9 42.107 42.248 42.107 42.248 xc_pw_derive 702 13.5 0.010 0.010 39.899 40.043 xc_rho_set_and_dset_create 117 12.5 0.945 0.954 39.656 39.747 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.754 10.810 38.322 38.389 pw_gpu_r3dc1d_3d_ps 947 14.5 9.722 9.934 33.495 33.658 grid_integrate_task_list 117 12.5 33.344 33.407 33.344 33.407 xc_pw_divergence 117 12.5 0.006 0.006 26.551 26.658 init_scf_loop 14 6.8 0.001 0.001 24.439 24.439 mp_alltoall_z22v 2000 16.9 19.147 19.393 19.147 19.393 density_rs2pw 117 9.9 0.009 0.009 18.985 19.134 dbcsr_multiply_generic 2035 12.5 0.142 0.143 18.310 18.380 xc_functional_eval 117 13.5 0.002 0.002 18.028 18.109 pbe_lda_eval 117 14.5 18.026 18.108 18.026 18.108 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 17.646 17.778 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.873 14.874 qs_scf_new_mos 106 7.8 0.001 0.001 13.585 13.596 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.584 13.595 x_to_yz 1053 16.2 2.582 2.589 12.677 12.806 ot_scf_mini 106 9.8 0.003 0.003 12.174 12.179 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.812 11.813 potential_pw2rs 117 12.5 0.060 0.061 11.276 11.295 yz_to_x 947 15.5 1.841 1.859 10.894 11.035 multiply_cannon 2035 13.5 0.301 0.304 9.255 9.295 init_scf_run 11 5.9 0.000 0.000 9.212 9.212 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.211 9.212 build_core_ppl_forces 11 5.9 9.033 9.130 9.033 9.130 pw_gpu_sf 1053 16.2 8.610 8.611 8.610 8.611 prepare_preconditioner 14 7.8 0.000 0.000 8.584 8.588 make_preconditioner 14 8.8 0.000 0.000 8.584 8.588 multiply_cannon_loop 2035 14.5 0.244 0.245 8.232 8.263 pw_gpu_fg 947 15.5 8.063 8.171 8.063 8.171 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.569 7.624 make_m2s 4070 13.5 0.044 0.044 7.516 7.524 ot_mini 106 10.8 0.001 0.001 7.366 7.372 make_images 4070 14.5 1.014 1.021 7.333 7.342 wfi_extrapolate 11 7.9 0.002 0.002 7.109 7.109 pw_gpu_ffc 1053 16.2 6.263 6.269 6.263 6.269 build_overlap_matrix_low 22 6.9 5.522 5.534 5.601 5.613 build_kinetic_matrix_low 22 6.9 5.357 5.376 5.444 5.463 pw_poisson_solve 117 10.5 0.003 0.003 4.890 4.891 pw_gpu_cff 947 15.5 4.754 4.770 4.754 4.770 qs_ot_get_derivative 106 11.8 0.002 0.002 4.553 4.560 transfer_rs2pw 479 10.8 0.009 0.010 4.329 4.534 multiply_cannon_multrec 4070 15.5 1.790 1.801 4.359 4.385 make_full_single_inverse 14 9.8 0.002 0.002 4.241 4.243 pw_derive 1053 13.8 4.146 4.158 4.146 4.158 make_images_data 4070 15.5 0.053 0.054 3.945 3.953 hybrid_alltoall_any 4213 16.4 2.748 2.768 3.934 3.942 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.857 3.889 transfer_rs2pw_200 128 11.7 2.566 2.604 3.590 3.798 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.541 3.690 build_core_ppl 11 7.9 3.425 3.493 3.425 3.493 mp_waitall_1 57459 16.9 3.406 3.421 3.406 3.421 transfer_pw2rs 479 13.4 0.006 0.006 3.109 3.110 pw_copy 1755 13.0 2.801 2.807 2.801 2.807 ot_diis_step 106 11.8 0.005 0.005 2.791 2.792 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.707 2.781 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.655 2.657 dbcsr_sym_matrix_vector_mult 1269 12.5 0.036 0.036 2.616 2.617 qs_create_task_list 11 7.9 0.000 0.000 2.518 2.534 generate_qs_task_list 11 8.9 1.409 1.423 2.517 2.534 transfer_pw2rs_200 128 14.1 1.601 1.606 2.488 2.490 dbcsr_complete_redistribute 323 11.8 0.930 0.970 2.266 2.462 gev_build_subspace 23 11.5 0.011 0.011 2.450 2.450 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.387 2.395 apply_single 120 13.8 0.001 0.001 2.386 2.395 dbcsr_mm_accdrv_process 9388 16.2 0.627 0.775 2.298 2.314 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.265 2.276 2.270 2.282 pw_poisson_set 118 11.5 0.004 0.005 2.215 2.216 calculate_dm_sparse 117 9.7 0.001 0.001 2.156 2.163 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.022 2.026 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.998 2.002 multiply_cannon_sync_h2d 4070 15.5 1.808 1.886 1.808 1.886 pw_integral_ab_c1d_c1d_gs 117 11.5 1.848 1.849 1.874 1.875 qs_ot_get_p 120 10.5 0.001 0.001 1.752 1.762 pw_axpy 1170 12.0 1.618 1.632 1.618 1.632 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.497 1.550 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.379 1.529 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.499 1.503 dbcsr_special_finalize 6105 15.5 0.035 0.035 1.471 1.475 mp_sendrecv_dv 479 12.8 1.252 1.420 1.252 1.420 cp_fm_cholesky_invert 14 10.8 1.377 1.377 1.377 1.377 dbcsr_merge_single_wm 4070 16.5 0.134 0.137 1.359 1.362 calculate_rho_core 11 7.9 0.168 0.168 1.285 1.335 dbcsr_dot 1125 12.2 1.192 1.195 1.268 1.277 jit_kernel_multiply 11 15.1 1.148 1.277 1.148 1.277 multiply_cannon_metrocomm1 4070 15.5 0.012 0.012 1.244 1.262 calculate_first_density_matrix 1 7.0 0.000 0.000 1.236 1.236 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 0.996 1.049 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.992 0.993 dbcsr_finalize 4628 13.9 0.060 0.061 0.937 0.983 dbcsr_sort_data 4070 17.5 0.947 0.948 0.947 0.948 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.801 0.947 dbcsr_merge_all 4098 15.1 0.187 0.189 0.828 0.873 qs_ot_p2m_diag 19 11.0 0.037 0.037 0.834 0.834 mp_alltoall_d11v 1899 13.8 0.813 0.830 0.813 0.830 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.818 0.819 dbcsr_copy 7812 13.3 0.199 0.200 0.818 0.819 build_core_ppnl_forces 11 5.9 0.800 0.812 0.800 0.812 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.795 0.796 calculate_ptrace_kp 234 9.5 0.001 0.001 0.795 0.795 grid_create_task_list 11 9.9 0.779 0.788 0.779 0.788 cp_fm_cholesky_decompose 28 10.5 0.708 0.760 0.708 0.760 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.707 0.717 mp_sum_d 3821 11.6 0.547 0.716 0.547 0.716 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.709 0.709 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.675 0.675 cp_fm_diag_elpa_base 19 14.0 0.665 0.667 0.675 0.675 make_images_pack 4070 15.5 0.640 0.644 0.654 0.658 qs_init_subsys 1 2.0 0.001 0.001 0.651 0.651 cp_fm_uplo_to_full 47 13.4 0.491 0.645 0.491 0.645 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 0.644 pw_env_rebuild 1 5.0 0.000 0.000 0.643 0.644 pw_grid_setup 4 6.0 0.000 0.000 0.616 0.617 pw_grid_setup_internal 4 7.0 0.007 0.007 0.605 0.606 transfer_rs2pw_70 117 11.9 0.395 0.395 0.574 0.576 make_basis_sm 14 9.3 0.001 0.001 0.572 0.572 dbcsr_copy_into_existing 22 7.9 0.563 0.564 0.564 0.564 pw_zero 585 13.0 0.548 0.554 0.548 0.554 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.554 0.554 acc_transpose_blocks 4070 15.5 0.024 0.024 0.525 0.529 dbcsr_mm_accdrv_process_sort 9388 17.2 0.522 0.525 0.522 0.525 pw_grid_sort 4 8.0 0.358 0.358 0.489 0.489 transfer_pw2rs_70 117 14.5 0.315 0.316 0.482 0.485 calculate_ecore_overlap 22 5.9 0.002 0.002 0.304 0.455 dbcsr_sort_indices 10929 16.5 0.439 0.440 0.439 0.440 parallel_gemm_fm_cosma 96 8.9 0.421 0.424 0.421 0.424 compute_matrix_w 11 5.9 0.000 0.000 0.417 0.418 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.416 0.418 ot_scf_init 14 7.8 0.002 0.002 0.404 0.406 reorthogonalize_vectors 10 9.0 0.000 0.000 0.405 0.405 dbcsr_data_copy_aa2 2343 15.5 0.390 0.400 0.390 0.400 mp_sum_l 6134 13.5 0.360 0.396 0.360 0.396 mp_alltoall_i22 633 13.6 0.205 0.348 0.205 0.348 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.223 0.225 0.344 0.344 dbcsr_desymmetrize_deep 143 11.8 0.089 0.089 0.335 0.339 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.336 0.339 dbcsr_add_d 1795 13.1 0.003 0.003 0.324 0.325 dbcsr_add_anytype 1795 14.1 0.172 0.174 0.320 0.321 distribute_tasks 11 9.9 0.313 0.316 0.313 0.316 setup_rec_index_2d 4070 14.5 0.307 0.309 0.307 0.309 pw_scale 468 12.0 0.298 0.301 0.298 0.301 integrate_v_core_rspace 11 7.9 0.070 0.070 0.282 0.282 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.271 0.274 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.271 0.272 dbcsr_mm_multrec_finalize 2035 17.5 0.021 0.021 0.266 0.267 pw_multiply_with 117 11.5 0.266 0.266 0.266 0.266 dbcsr_make_untransposed_blocks 2481 13.4 0.238 0.239 0.250 0.250 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=248.018, yerr=0.0 Plot: name="w64PBE_timings_6cpu_1gpu", title="Timings of w64PBE with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="rest", label="rest", y=124.64, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.107, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.344, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.147, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=18.026, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.754, 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 0.195 1034.706 1034.706 qs_mol_dyn_low 1 2.0 0.004 0.005 1032.404 1032.407 qs_forces 11 3.9 0.002 0.002 1032.352 1032.352 qs_energies 11 4.9 0.001 0.001 928.396 928.396 scf_env_do_scf 11 5.9 0.001 0.002 888.889 888.890 velocity_verlet 10 3.0 0.002 0.002 825.517 825.535 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 798.473 798.473 rebuild_ks_matrix 117 8.5 0.001 0.001 745.125 745.128 qs_ks_build_kohn_sham_matrix 117 9.5 0.024 0.024 745.124 745.127 qs_ks_update_qs_env 119 7.8 0.001 0.001 656.418 656.424 qs_vxc_create 117 10.5 0.003 0.003 499.828 499.836 xc_vxc_pw_create 117 11.5 4.800 4.802 499.825 499.834 fft_wrap_pw1pw2 3053 12.6 0.071 0.073 444.926 445.236 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 426.694 426.977 xc_rho_set_and_dset_create 117 12.5 6.096 6.106 368.183 368.231 xc_functional_eval 234 13.5 0.004 0.004 262.667 262.749 libxc_spin_unpolarized_eval 234 14.5 262.658 262.739 262.664 262.745 qs_rho_update_rho_low 117 7.9 0.001 0.001 231.634 231.637 calculate_rho_elec 234 8.9 7.079 7.097 231.633 231.636 pw_gpu_c1dr3d_3d_ps 1521 15.1 124.313 124.502 222.835 222.916 pw_gpu_r3dc1d_3d_ps 1532 14.1 126.263 126.495 222.001 222.228 xc_pw_derive 702 13.5 0.011 0.011 190.967 191.187 sum_up_and_integrate 117 10.5 0.008 0.008 190.011 190.335 integrate_v_rspace 234 11.5 0.449 0.452 189.120 189.447 density_rs2pw 234 9.9 0.021 0.021 169.568 169.909 xc_pw_divergence 117 12.5 0.006 0.006 125.436 125.616 potential_pw2rs 234 12.5 0.292 0.297 99.946 100.019 init_scf_loop 13 6.8 0.001 0.001 90.350 90.350 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 89.501 89.502 grid_integrate_task_list 234 12.5 88.724 89.126 88.724 89.126 mp_alltoall_z22v 3053 16.6 75.523 75.832 75.523 75.832 grid_collocate_task_list 234 9.9 54.805 55.131 54.805 55.131 yz_to_x 1532 15.1 7.731 7.755 46.710 46.781 x_to_yz 1521 16.1 9.494 9.506 46.038 46.289 transfer_rs2pw 947 10.9 0.020 0.021 36.395 36.726 transfer_rs2pw_400 245 11.8 26.240 26.348 31.866 32.194 pw_gpu_sf 1521 16.1 31.864 31.981 31.864 31.981 pw_gpu_fg 1532 15.1 31.576 31.602 31.576 31.602 transfer_pw2rs 947 13.5 0.016 0.016 30.138 30.144 transfer_pw2rs_400 245 14.3 21.530 21.550 26.813 26.826 init_scf_run 11 5.9 0.000 0.000 25.187 25.187 scf_env_initial_rho_setup 11 6.9 0.000 0.001 25.186 25.186 wfi_extrapolate 11 7.9 0.002 0.002 21.552 21.552 pw_gpu_ffc 1521 16.1 20.593 20.620 20.593 20.620 dbcsr_multiply_generic 2100 12.6 0.147 0.150 19.001 19.329 pw_poisson_solve 117 10.5 0.003 0.003 18.009 18.028 pw_gpu_cff 1532 15.1 17.295 17.335 17.295 17.335 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 14.299 14.445 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.346 14.365 qs_scf_new_mos 106 7.8 0.001 0.001 13.897 13.897 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.895 13.896 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.810 13.811 ot_scf_mini 106 9.8 0.003 0.003 12.466 12.469 pw_derive 1053 13.8 12.435 12.440 12.435 12.440 pw_copy 2223 13.1 9.499 9.533 9.499 9.533 multiply_cannon 2100 13.6 0.301 0.303 9.390 9.407 mp_waitall_1 59747 17.0 8.792 8.876 8.792 8.876 pw_integral_ab_c1d_c1d_gs 117 11.5 8.341 8.390 8.608 8.622 prepare_preconditioner 13 7.8 0.000 0.000 8.501 8.503 make_preconditioner 13 8.8 0.000 0.000 8.501 8.503 multiply_cannon_loop 2100 14.6 0.258 0.258 8.340 8.346 make_m2s 4200 13.6 0.044 0.044 7.544 7.557 ot_mini 106 10.8 0.001 0.001 7.551 7.553 make_images 4200 14.6 1.020 1.026 7.359 7.372 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.135 7.200 mp_sendrecv_dv 947 12.9 6.845 7.058 6.845 7.058 pw_poisson_set 118 11.5 0.006 0.006 6.947 6.966 build_core_ppl_forces 11 5.9 6.678 6.821 6.678 6.821 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.288 6.302 pw_axpy 1638 11.7 6.039 6.058 6.039 6.058 calculate_rho_core 11 7.9 0.451 0.453 5.088 5.103 build_overlap_matrix_low 22 6.9 4.842 4.848 4.913 4.919 build_kinetic_matrix_low 22 6.9 4.710 4.712 4.794 4.798 qs_ot_get_derivative 106 11.8 0.002 0.002 4.708 4.710 multiply_cannon_multrec 4200 15.6 1.813 1.827 4.378 4.398 make_full_single_inverse 13 9.8 0.002 0.002 4.109 4.111 hybrid_alltoall_any 4338 16.5 2.733 2.744 3.957 3.968 make_images_data 4200 15.6 0.056 0.057 3.936 3.949 transfer_rs2pw_140 234 11.9 2.827 2.836 3.806 3.818 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.587 3.728 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.897 2.911 ot_diis_step 106 11.8 0.005 0.005 2.821 2.821 transfer_pw2rs_140 234 14.5 1.718 1.727 2.678 2.685 build_core_ppl 11 7.9 2.661 2.673 2.661 2.673 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.572 2.575 dbcsr_sym_matrix_vector_mult 1206 12.5 0.035 0.035 2.534 2.535 dbcsr_complete_redistribute 312 11.8 1.006 1.015 2.334 2.493 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.376 2.381 apply_single 119 13.8 0.001 0.001 2.376 2.381 gev_build_subspace 22 11.5 0.010 0.010 2.371 2.371 dbcsr_mm_accdrv_process 9484 16.3 0.480 0.631 2.295 2.295 pw_zero 702 12.6 2.211 2.215 2.211 2.215 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.185 2.207 2.191 2.213 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.179 2.182 calculate_dm_sparse 117 9.7 0.001 0.001 2.135 2.139 qs_init_subsys 1 2.0 0.001 0.001 2.013 2.013 qs_env_setup 1 3.0 0.000 0.000 2.003 2.005 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.003 2.005 pw_env_rebuild 1 5.0 0.000 0.000 2.003 2.005 pw_grid_setup 4 6.0 0.000 0.000 1.935 1.936 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.929 1.929 multiply_cannon_sync_h2d 4200 15.6 1.832 1.909 1.832 1.909 pw_grid_setup_internal 4 7.0 0.020 0.020 1.902 1.904 qs_create_task_list 11 7.9 0.000 0.000 1.808 1.888 generate_qs_task_list 11 8.9 0.938 0.944 1.808 1.887 qs_ot_get_p 119 10.6 0.001 0.001 1.805 1.807 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.720 1.745 pw_grid_sort 4 8.0 1.159 1.163 1.573 1.576 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.363 1.504 dbcsr_special_finalize 6300 15.6 0.036 0.036 1.480 1.483 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.447 1.449 jit_kernel_multiply 13 15.1 1.277 1.425 1.277 1.425 integrate_v_core_rspace 11 7.9 0.157 0.157 1.371 1.372 dbcsr_merge_single_wm 4200 16.6 0.132 0.135 1.363 1.366 multiply_cannon_metrocomm1 4200 15.6 0.013 0.013 1.275 1.337 dbcsr_dot 1134 12.2 1.201 1.203 1.283 1.291 cp_fm_cholesky_invert 13 10.8 1.281 1.281 1.281 1.281 mp_sum_d 3883 11.6 1.245 1.267 1.245 1.267 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.234 1.252 mp_sum_l 6329 13.5 0.876 1.200 0.876 1.200 calculate_first_density_matrix 1 7.0 0.000 0.000 1.169 1.169 pw_scale 585 11.9 1.086 1.089 1.086 1.089 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1034.706, 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=357.2249999999999, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=262.658, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=126.263, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=124.313, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.724, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=75.523, 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 0.024 105.617 105.617 qs_energies 1 2.0 0.000 0.000 105.267 105.274 mp2_main 1 3.0 0.000 0.000 98.420 98.427 mp2_gpw_main 1 4.0 0.000 0.000 96.708 96.714 rpa_ri_compute_en 1 5.0 0.000 0.000 89.306 89.313 rpa_num_int 1 6.0 0.001 0.001 89.297 89.303 dbt_total 2336 9.6 0.022 0.023 71.339 71.339 compute_mat_P_omega 1 7.0 0.002 0.002 70.098 70.101 compute_mat_P_omega_contract 10 8.0 5.366 5.375 69.784 69.796 dbt_contract 787 11.0 0.048 0.048 47.302 47.304 dbt_tas_total 1149 12.2 0.141 0.141 37.102 37.103 dbt_tas_multiply 807 12.1 0.003 0.003 36.405 36.407 dbt_tas_dbm 807 14.1 0.006 0.006 28.226 28.226 dbm_multiply 807 16.1 26.877 27.084 26.877 27.084 dbt_copy 1107 10.7 0.066 0.066 24.256 24.538 compute_mat_P_omega_calc_M_occ 250 9.0 5.339 5.343 24.409 24.410 dbt_tas_mm_1N 524 15.1 0.003 0.003 18.415 18.720 dbt_reshape 594 11.8 6.669 6.803 16.252 16.309 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.444 15.444 compute_QP_energies 1 7.0 0.000 0.000 13.092 13.092 compute_self_energy_cubic_gw 1 8.0 0.122 0.125 13.091 13.092 dbt_tas_reserve_blocks_index 3266 14.3 0.676 0.677 10.351 10.767 dbm_reserve_blocks 3634 15.3 9.965 10.385 9.965 10.385 dbt_crop 1042 12.0 6.681 6.703 8.937 9.012 dbt_reserve_blocks_index 2347 13.0 0.328 0.329 8.597 8.862 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.859 8.859 dbt_reserve_blocks_index_array 2289 12.1 0.011 0.012 8.399 8.682 mp_waitall_2 2656 15.9 8.010 8.053 8.010 8.053 dbt_tas_mm_2 251 15.0 0.003 0.003 7.559 7.559 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 7.391 7.391 dbt_communicate_buffer 594 12.8 0.012 0.012 7.053 7.069 contract_cubic_gw 21 9.0 0.000 0.000 6.555 6.555 scf_env_do_scf 1 3.0 0.000 0.000 6.290 6.290 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.290 6.290 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.562 5.586 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.452 5.462 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.565 4.623 dbt_tas_copy 511 11.5 2.514 2.551 4.421 4.609 multiply_cannon 30 9.1 0.014 0.019 4.367 4.420 multiply_cannon_loop 30 10.1 0.004 0.004 4.310 4.365 multiply_cannon_multrec 60 11.1 0.242 0.244 3.762 3.790 mp_sync 8688 11.6 2.720 3.332 2.720 3.332 qs_scf_new_mos 17 5.0 0.000 0.000 3.235 3.279 dbcsr_mm_accdrv_process 328 12.3 0.417 0.812 3.239 3.261 jit_kernel_multiply 17 11.4 2.816 3.232 2.816 3.232 get_2c_integrals 1 6.0 0.000 0.000 2.916 2.917 trace_sigma_gw 21 9.0 0.392 0.414 2.795 2.795 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.521 2.529 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.512 2.514 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.481 2.483 rebuild_ks_matrix 17 6.0 0.000 0.000 2.473 2.475 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.225 0.225 2.331 2.460 convert_to_new_pgrid 2421 14.1 0.036 0.036 2.410 2.427 dbm_copy 1614 15.1 2.374 2.391 2.374 2.391 build_3c_integrals 5 6.0 1.499 1.544 2.135 2.264 dbt_split_copyback 70 10.6 0.902 0.913 2.239 2.254 compute_2c_integrals 1 7.0 0.000 0.000 2.143 2.143 rpa_num_int_RPA_matrix_operati 10 7.0 0.000 0.000 2.117 2.117 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=105.617, 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=47.415000000000006, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=26.877, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=9.965, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=8.01, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.681, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=6.669, 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 0.023 0.025 202.097 202.097 qs_forces 1 2.0 0.000 0.000 201.634 201.634 rebuild_ks_matrix 7 6.6 0.000 0.000 197.472 197.472 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 197.472 197.472 hfx_ks_matrix 7 8.6 0.000 0.000 193.421 193.421 dbt_total 849 11.0 0.009 0.009 144.357 144.357 hfx_ri_update_ks 7 9.6 0.000 0.000 106.678 106.678 hfx_ri_update_ks_Pmat 7 10.6 21.952 21.971 106.673 106.673 qs_energies 1 3.0 0.000 0.000 101.939 101.939 scf_env_do_scf 1 4.0 0.000 0.000 99.899 99.899 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 99.658 99.658 qs_ks_update_qs_env 8 6.0 0.000 0.000 97.822 97.822 hfx_ri_update_forces 1 7.0 1.083 1.095 86.741 86.741 dbt_contract 207 12.4 0.050 0.050 82.641 82.642 dbt_tas_total 369 13.4 0.080 0.081 68.560 68.560 dbt_tas_multiply 216 13.5 0.001 0.001 65.538 65.539 dbt_copy 423 11.8 0.044 0.045 56.929 57.133 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 53.769 53.769 hfx_ri_forces_Pmat_3c 1 8.0 3.590 3.593 51.596 51.603 dbt_tas_dbm 216 15.5 0.002 0.002 50.991 50.991 dbm_multiply 216 17.5 48.102 48.284 48.102 48.284 init_scf_loop 2 5.0 0.000 0.000 46.129 46.129 dbt_reshape 175 13.2 19.348 19.466 43.486 43.685 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 29.850 29.850 precalc_derivatives 1 8.0 1.870 1.879 29.084 29.084 mp_waitall_2 1022 16.5 22.551 22.565 22.551 22.565 dbt_tas_mm_2 91 16.5 0.001 0.001 20.812 20.812 dbt_communicate_buffer 175 14.2 0.004 0.004 18.403 18.435 dbt_tas_reserve_blocks_index 1323 15.4 1.725 1.725 18.287 18.370 dbm_reserve_blocks 1491 16.3 17.211 17.291 17.211 17.291 dbt_crop 372 13.7 13.157 13.201 17.037 17.039 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 16.668 16.668 dbt_tas_mm_3T 77 17.1 0.000 0.000 16.162 16.425 build_3c_derivatives 3 9.0 2.569 2.693 16.387 16.387 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 15.156 15.157 dbt_reserve_blocks_index 889 14.5 0.630 0.630 14.780 14.797 dbt_reserve_blocks_index_array 859 13.5 0.007 0.007 14.491 14.512 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 14.241 14.241 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.715 11.856 dbt_tas_copy 248 12.5 4.257 4.280 8.153 8.202 mp_sync 2901 12.8 6.437 6.826 6.437 6.826 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.508 5.508 dbt_tas_replicate 168 15.1 2.466 2.472 5.323 5.362 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.748 4.757 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.714 1.729 4.558 4.573 dbt_tas_communicate_buffer 336 16.2 0.005 0.005 4.167 4.211 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=202.097, 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=72.93300000000002, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=48.102, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=22.551, 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=21.952, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=19.348, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=17.211, 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 0.014 105.429 105.429 qs_energies 1 2.0 0.000 0.000 105.233 105.234 mp2_main 1 3.0 0.000 0.000 97.894 97.894 mp2_gpw_main 1 4.0 0.001 0.001 97.463 97.463 mp2_ri_gpw_compute_in 1 5.0 0.567 0.567 52.601 52.604 mp2_ri_gpw_compute_en 1 5.0 0.096 0.097 44.800 44.804 mp2_ri_gpw_compute_in_loop 1 6.0 0.014 0.014 44.206 44.210 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.928 12.935 42.100 42.100 dbcsr_multiply_generic 2666 8.0 0.160 0.162 23.058 23.175 ao_to_mo_and_store_B_mult_1 1328 7.0 0.014 0.015 22.131 22.248 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.732 0.742 17.100 17.129 mp2_eri_3c_integrate_gpw 1328 7.0 0.018 0.018 16.359 16.511 local_gemm 1040 8.0 16.368 16.406 16.368 16.406 make_m2s 5332 9.0 0.055 0.057 12.636 12.718 make_images 5332 10.0 2.278 2.292 12.447 12.530 multiply_cannon 2666 9.0 0.422 0.430 9.742 9.933 multiply_cannon_loop 2666 10.0 0.207 0.210 8.504 8.761 hybrid_alltoall_any 6683 11.6 8.304 8.402 8.583 8.680 make_images_data 5332 11.0 0.070 0.071 8.492 8.591 fft_wrap_pw1pw2 26668 10.4 0.147 0.151 7.975 8.078 integrate_v_rspace 1338 8.0 1.068 1.075 7.992 8.006 get_2c_integrals 1 6.0 0.004 0.004 7.825 7.826 collocate_function 1328 8.0 5.211 5.251 7.310 7.456 compute_2c_integrals 1 7.0 0.007 0.008 7.249 7.250 compute_2c_integrals_loop_lm 1 8.0 0.014 0.023 7.051 7.075 mp2_eri_2c_integrate_gpw 1 9.0 2.133 2.135 7.036 7.069 scf_env_do_scf 1 3.0 0.000 0.000 6.432 6.433 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.432 6.433 mp2_ri_gpw_compute_en_comm 221 7.0 1.034 1.034 5.838 5.907 grid_integrate_task_list 1338 9.0 5.511 5.529 5.511 5.529 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.606 3.625 5.471 5.518 mp2_ri_gpw_compute_en_ener 1040 7.0 5.068 5.101 5.068 5.101 qs_scf_new_mos 10 5.0 0.000 0.000 4.711 4.713 fft_wrap_pw1pw2_20 10647 11.4 0.022 0.022 4.612 4.709 multiply_cannon_multrec 2676 11.0 2.032 2.072 4.148 4.204 pw_gpu_r3dc1d_3d 13282 12.2 3.926 4.038 3.926 4.038 mp_sendrecv_dm3 442 8.0 3.774 3.844 3.774 3.844 eigensolver 11 5.8 0.002 0.002 3.400 3.402 potential_pw2rs 2666 10.0 0.104 0.105 2.828 2.888 pw_gpu_c1dr3d_3d 13280 12.7 2.775 2.785 2.775 2.785 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.701 2.702 cp_fm_diag_elpa_base 11 7.8 2.612 2.632 2.699 2.700 fft_wrap_pw1pw2_10 15957 11.5 0.021 0.021 2.396 2.402 collocate_single_gaussian 1328 10.0 0.099 0.101 2.351 2.392 multiply_cannon_sync_h2d 2676 11.0 2.130 2.340 2.130 2.340 copy_dbcsr_to_fm 1351 8.0 0.034 0.035 2.298 2.324 replicate_iaK_2intgroup 1 6.0 2.170 2.175 2.311 2.316 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.221 2.289 fill_local_i_aL 884 7.5 2.197 2.199 2.197 2.199 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=105.429, 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=57.107, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=16.368, 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=12.928, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.304, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.511, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="collocate_function", label="collocate_function", y=5.211, yerr=0.0 Running diag_cu144_broy.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/diag_cu144_broy_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.078 0.080 208.601 208.601 qs_energies 1 2.0 0.000 0.000 207.501 207.502 scf_env_do_scf 1 3.0 0.000 0.000 193.636 193.636 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 193.636 193.636 qs_ks_update_qs_env 15 5.0 0.000 0.000 105.147 105.163 rebuild_ks_matrix 15 6.0 0.000 0.000 104.937 104.953 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 104.937 104.953 qs_vxc_create 15 8.0 0.000 0.000 61.772 61.807 qs_scf_new_mos 15 5.0 0.000 0.001 56.859 56.916 fft_wrap_pw1pw2 1086 10.0 0.028 0.029 53.845 53.898 calculate_dispersion_nonloc 15 9.0 11.043 11.075 53.071 53.104 eigensolver 15 6.0 0.002 0.002 46.885 46.904 sum_up_and_integrate 15 8.0 0.001 0.001 41.611 41.660 integrate_v_rspace 15 9.0 0.049 0.051 41.587 41.636 grid_integrate_task_list 15 10.0 34.370 34.385 34.370 34.385 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.090 29.092 calculate_rho_elec 16 6.0 0.185 0.186 29.090 29.092 cp_fm_diag_elpa 15 7.0 0.000 0.000 28.715 28.720 cp_fm_diag_elpa_base 15 8.0 26.891 27.475 28.709 28.709 pw_gpu_c1dr3d_3d_ps 585 12.1 5.624 5.717 28.264 28.276 fft_wrap_pw1pw2_150 765 11.0 0.005 0.005 28.140 28.150 pw_gpu_r3dc1d_3d_ps 501 11.9 4.856 5.082 25.547 25.611 grid_collocate_task_list 16 7.0 17.431 17.443 17.431 17.443 cp_fm_cholesky_restore 45 7.0 16.235 16.966 16.235 16.966 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 13.281 13.282 density_rs2pw 16 7.0 0.001 0.002 11.459 11.467 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.441 10.441 mp_alltoall_z22v 1086 14.0 9.698 10.102 9.698 10.102 vdW_energy 15 10.0 9.733 9.800 9.733 9.800 pw_gpu_ffc 585 13.1 9.145 9.159 9.145 9.159 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 9.099 9.158 xc_vxc_pw_create 15 9.0 0.186 0.187 8.700 8.702 pw_gpu_cff 501 12.9 8.586 8.605 8.586 8.605 potential_pw2rs 15 10.0 0.007 0.007 7.167 7.200 pw_gpu_sf 585 13.1 7.181 7.193 7.181 7.193 copy_dbcsr_to_fm 16 5.9 0.001 0.001 6.827 6.910 pw_gpu_fg 501 12.9 6.751 6.766 6.751 6.766 x_to_yz 585 13.1 1.013 1.020 6.280 6.386 dbcsr_complete_redistribute 46 8.3 1.769 1.822 5.828 5.916 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.612 5.618 yz_to_x 501 12.9 0.864 0.867 5.295 5.582 xc_pw_derive 90 11.0 0.001 0.001 5.105 5.128 build_core_ppnl 1 5.0 5.050 5.109 5.050 5.109 xc_rho_set_and_dset_create 15 10.0 0.131 0.132 5.073 5.105 cp_fm_uplo_to_full 30 8.0 3.751 5.042 3.751 5.042 gspace_mixing 14 5.0 0.136 0.139 4.178 4.178 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=208.601, 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=102.631, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.37, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=26.891, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.431, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=16.235, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=11.043, 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 2.011 2.042 167.435 167.435 qs_energies 1 2.0 0.000 0.000 165.308 165.308 ls_scf 1 3.0 0.000 0.000 157.929 157.930 ls_scf_main 1 4.0 0.001 0.001 146.165 146.166 density_matrix_trs4 5 5.0 0.004 0.004 116.883 116.905 dbcsr_multiply_generic 95 6.2 0.182 0.196 101.225 101.245 multiply_cannon 95 7.2 1.844 1.894 70.820 71.213 multiply_cannon_loop 95 8.2 0.182 0.182 59.253 59.508 multiply_cannon_multrec 190 9.2 45.056 45.194 50.525 50.671 ls_scf_dm_to_ks 5 5.0 0.000 0.000 27.380 27.390 make_m2s 190 7.2 0.015 0.015 25.574 25.718 make_images 190 8.2 5.577 5.938 25.009 25.153 matrix_ls_to_qs 5 6.0 0.000 0.000 18.285 18.375 dbcsr_complete_redistribute 11 7.5 10.987 11.024 15.510 15.537 matrix_decluster 5 7.0 0.000 0.000 14.166 14.198 arnoldi_extremal 6 6.2 0.000 0.000 11.943 11.944 arnoldi_normal_ev 6 7.2 0.005 0.005 11.943 11.944 build_subspace 12 8.2 0.033 0.034 11.706 11.706 make_images_data 190 9.2 0.006 0.006 10.869 11.255 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.097 11.198 hybrid_alltoall_any 201 10.0 6.944 7.199 10.473 10.860 dbcsr_matrix_vector_mult 310 9.0 0.078 0.078 10.536 10.740 rebuild_ks_matrix 6 7.2 0.000 0.000 10.730 10.731 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.730 10.731 build_dftb_coulomb 6 9.2 0.829 0.834 10.423 10.423 dbcsr_matrix_vector_mult_local 310 10.0 10.005 10.210 10.009 10.213 ls_scf_init_scf 1 4.0 0.000 0.000 10.016 10.017 tb_ewald_overlap 6 10.2 9.229 9.287 9.229 9.287 calculate_norms 380 9.2 7.856 8.143 7.856 8.143 ls_scf_init_matrix_S 1 5.0 0.000 0.000 7.978 7.978 dbcsr_finalize 277 7.6 0.090 0.097 7.725 7.828 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.318 7.318 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 7.258 7.259 dbcsr_merge_all 247 8.6 1.444 1.539 7.099 7.191 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.695 6.749 build_neighbor_lists_sab_tbe 1 5.0 6.497 6.543 6.497 6.543 setup_rec_index_2d 190 8.2 5.266 5.283 5.266 5.283 dbcsr_copy 443 8.0 0.985 0.988 5.115 5.170 mp_waitall_1 2666 10.6 4.161 4.917 4.161 4.917 dbcsr_special_finalize 285 9.2 0.005 0.005 4.884 4.904 dbcsr_sort_indices 643 10.1 4.653 4.673 4.653 4.673 dbcsr_add_d 130 6.0 0.001 0.001 4.481 4.582 dbcsr_add_anytype 130 7.0 1.936 1.939 4.480 4.582 dbcsr_data_new 3509 9.3 4.472 4.536 4.472 4.536 dbcsr_mm_accdrv_process 8119 10.0 0.521 0.523 4.368 4.372 dbcsr_dot 66 6.3 3.956 3.984 4.173 4.253 dbcsr_copy_into_existing 5 8.0 4.118 4.177 4.118 4.177 dbcsr_mm_accdrv_process_sort 8119 11.0 3.847 3.848 3.847 3.848 tree_to_linear_d 11 10.5 3.636 3.644 3.636 3.644 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.490 3.571 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.489 3.571 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.459 3.540 dbcsr_mm_accdrv_init 95 11.2 0.230 0.239 3.458 3.540 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=167.435, yerr=0.0 Plot: name="bench_dftb_timings_6cpu_1gpu", title="Timings of bench_dftb with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="rest", label="rest", y=84.302, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=45.056, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=10.987, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=10.005, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.229, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.856, 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 0.006 0.007 49.944 49.944 lib_test 1 2.0 0.000 0.000 49.935 49.935 dbcsr_run_tests 3 3.0 0.000 0.000 49.934 49.935 test_multiplies_multiproc 3 4.0 0.001 0.001 38.714 38.723 dbcsr_multiply_generic 9 5.0 0.002 0.002 29.900 29.901 multiply_cannon 9 6.0 0.193 0.365 19.656 20.066 multiply_cannon_loop 9 7.0 0.003 0.003 18.295 18.725 multiply_cannon_multrec 18 8.0 9.730 10.185 16.989 17.422 dbcsr_make_random_matrix 9 4.0 7.783 7.793 11.081 11.092 dbcsr_finalize 27 5.7 0.001 0.001 7.526 7.526 dbcsr_merge_all 18 6.5 3.739 3.742 7.412 7.412 dbcsr_mm_accdrv_process 8199 9.0 1.200 1.422 7.036 7.060 dbcsr_redistribute 9 5.0 3.665 3.669 6.110 6.111 make_m2s 18 6.0 0.001 0.001 5.316 5.345 make_images 18 7.0 0.426 0.481 5.277 5.303 dbcsr_mm_accdrv_process_sort 8199 10.0 4.806 4.820 4.806 4.820 make_images_data 18 8.0 0.001 0.001 3.080 3.099 hybrid_alltoall_any 18 9.0 2.525 2.526 3.029 3.047 mp_alltoall_d11v 27 6.0 2.168 2.170 2.168 2.170 tree_to_linear_d 9 7.0 1.883 1.886 1.883 1.886 dbcsr_data_copy_aa2 18 7.5 1.647 1.649 1.647 1.649 dbcsr_data_release 507 7.7 1.427 1.428 1.427 1.428 jit_kernel_multiply 6 10.0 1.030 1.242 1.030 1.242 dbcsr_checksum 6 5.0 1.094 1.151 1.152 1.152 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=49.944, 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=20.221000000000004, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.73, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.783, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.806, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.739, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.665, yerr=0.0 Running MQAE_single_node.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/MQAE_single_node_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.043 0.046 216.716 216.717 qs_mol_dyn_low 1 2.0 0.004 0.004 215.050 215.086 qs_forces 6 3.8 0.001 0.001 133.546 133.546 qs_energies 6 4.8 0.001 0.001 125.938 125.938 scf_env_do_scf 6 5.8 0.000 0.000 118.880 118.880 scf_env_do_scf_inner_loop 113 6.2 0.006 0.009 111.470 111.470 velocity_verlet 5 3.0 0.003 0.003 104.599 104.650 rebuild_ks_matrix 119 8.1 0.001 0.001 92.051 92.051 qs_ks_build_kohn_sham_matrix 119 9.1 0.022 0.022 92.050 92.050 qs_ks_update_qs_env 119 7.3 0.001 0.001 86.851 86.851 fft_wrap_pw1pw2 2059 12.4 0.044 0.044 72.981 73.062 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 69.985 70.092 qs_vxc_create 119 10.1 0.002 0.002 58.401 58.401 xc_vxc_pw_create 119 11.1 1.592 1.597 58.399 58.399 qmmm_el_coupling 6 3.8 0.000 0.000 43.650 43.662 qmmm_elec_with_gaussian 6 4.8 0.038 0.038 43.644 43.655 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 41.836 42.027 xc_pw_derive 714 13.1 0.010 0.010 40.845 40.875 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.663 10.707 39.169 39.201 qmmm_elec_gaussian_low_G 6 6.8 36.800 36.914 36.800 36.914 qmmm_forces 6 3.8 0.001 0.002 34.986 34.986 qmmm_forces_with_gaussian 6 4.8 0.049 0.049 34.008 34.447 pw_gpu_r3dc1d_3d_ps 964 14.0 9.692 9.731 33.756 33.805 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 32.510 32.942 xc_rho_set_and_dset_create 119 12.1 2.527 2.531 29.096 29.114 qmmm_forces_gaussian_low_G 6 6.8 27.235 27.669 27.235 27.669 xc_pw_divergence 119 12.1 0.006 0.006 27.303 27.344 qs_rho_update_rho_low 119 7.3 0.001 0.001 24.185 24.417 calculate_rho_elec 119 8.3 1.151 1.152 24.184 24.416 mp_alltoall_z22v 2059 16.4 18.586 18.657 18.586 18.657 density_rs2pw 119 9.3 0.008 0.008 17.829 18.064 sum_up_and_integrate 119 10.1 0.004 0.005 16.688 16.698 integrate_v_rspace 119 11.1 0.023 0.023 16.503 16.513 x_to_yz 1095 15.8 2.400 2.408 12.529 12.537 dbcsr_multiply_generic 2598 12.3 0.105 0.107 11.449 11.621 potential_pw2rs 119 12.1 0.035 0.035 10.744 10.744 yz_to_x 964 15.0 1.795 1.808 10.251 10.309 multiply_cannon 2598 13.3 0.237 0.238 9.735 10.007 qs_ks_ddapc 119 10.1 0.002 0.002 9.601 9.619 multiply_cannon_loop 2598 14.3 0.268 0.270 9.220 9.488 pw_gpu_sf 1095 15.8 8.997 9.034 8.997 9.034 pw_gpu_fg 964 15.0 8.522 8.554 8.522 8.554 init_scf_loop 6 6.8 0.000 0.000 7.406 7.407 qs_scf_new_mos 113 7.2 0.001 0.001 7.355 7.355 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.354 7.354 ot_scf_mini 113 9.2 0.002 0.002 7.058 7.059 pw_gpu_ffc 1095 15.8 6.962 6.994 6.962 6.994 multiply_cannon_multrec 5196 15.3 3.256 3.294 6.786 6.822 grid_integrate_task_list 119 12.1 5.736 5.746 5.736 5.746 xc_functional_eval 238 13.1 0.003 0.003 5.479 5.497 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.275 5.277 qmmm_forces_with_gaussian_LG 6 7.8 5.275 5.277 5.275 5.277 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.232 5.232 pw_gpu_cff 964 15.0 5.221 5.223 5.221 5.223 grid_collocate_task_list 119 9.3 5.157 5.171 5.157 5.171 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 5.036 5.113 qmmm_elec_with_gaussian_LG 6 7.8 5.036 5.113 5.036 5.113 pw_poisson_solve 125 9.9 0.003 0.003 4.883 4.893 ot_mini 113 10.2 0.001 0.001 4.853 4.853 init_scf_run 6 5.8 0.000 0.000 4.623 4.624 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.623 4.623 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=216.716, 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=113.74000000000001, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=36.8, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=27.235, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.586, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.663, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.692, yerr=0.0 Summary: Performance test took 42 minutes. Status: OK ---> Removed intermediate container 0edc553b0d16 ---> c70a5e93e3eb Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 358ed30c7701 ---> Removed intermediate container 358ed30c7701 ---> 59f463b43f08 Step 47/47 : ENTRYPOINT [] ---> Running in 8e30aaba9ef3 ---> Removed intermediate container 8e30aaba9ef3 ---> 2e99a8eb361e [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 2e99a8eb361e Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-perf-cuda-volta:master Pushing new image... done. #################### Running Image cp2k-perf-cuda-volta #################### Uploading artifacts... done EndDate: 2026-09-01 07:12:22+00:00