StartDate: 2026-08-14 06:07:14+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 21ef8686dbf2245b06003b7dcb348322e37bb3dd CommitTime: 2026-08-13 21:50:11 +0200 CommitAuthor: Dynamics of Condensed Matter CommitSubject: Fix GauXC RKS density normalization (#5740) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=21ef8686dbf2245b06003b7dcb348322e37bb3dd SPACK_CACHE=gs://cp2k-spack-cache Build-Cache: Yes Populating docker build cache... done. DEPRECATED: The legacy builder is deprecated and will be removed in a future release. BuildKit is currently disabled; enable it by removing the DOCKER_BUILDKIT=0 environment-variable. Sending build context to Docker daemon 425MB Step 1/47 : FROM nvidia/cuda:12.9.1-devel-ubuntu24.04 12.9.1-devel-ubuntu24.04: Pulling from nvidia/cuda 32f112e3802c: Pulling fs layer 644e9b203583: Pulling fs layer 02559cd4bc8d: Pulling fs layer 2cd52cbb1ebe: Pulling fs layer 6e8af4fd0a07: Pulling fs layer 15a17189b2df: Pulling fs layer 02cb0e091e33: Pulling fs layer 9c3d619183d2: Pulling fs layer 7f7602a82106: Pulling fs layer 5a2aba542b08: Pulling fs layer 6cb9b761b877: Pulling fs layer 2cd52cbb1ebe: Waiting 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: 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: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/47 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/47 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/47 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/47 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/47 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/47 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> ae920e0abda3 Step 8/47 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 94839a704e2d Step 9/47 : RUN mkdir scripts ---> Using cache ---> 433a8b0a0499 Step 10/47 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./scripts/ ---> Using cache ---> da60dbc45fc4 Step 11/47 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 49999c876b23 Step 12/47 : RUN ./install_cp2k_toolchain.sh --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --with-libgint=install --with-sirius=install --gpu-ver=V100 --dry-run ---> Using cache ---> 0e84855041d7 Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 7511592aadf5 Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 47a8c9244a17 Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> d924091bbd1f Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 3daa2c67d372 Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 735e8539abf8 Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> ce67811fa729 Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> eb9eae86c925 Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> dbf035bfbafe Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 1bd770af7544 Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> e34ab0170bf9 Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 28c5c25b5fb3 Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 9736661be586 Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 94c3eda6bf31 Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 137c6aede476 Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> a4e9e9791b91 Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> 2200b689bd47 Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> 98e4b170f0f6 Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 7ba01a541d98 Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> 2d173f5ac8ed Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> 9505d25cc9b2 Step 33/47 : WORKDIR /opt/cp2k ---> Using cache ---> aef8e44c6b66 Step 34/47 : COPY ./src ./src ---> 733c7cd71062 Step 35/47 : COPY ./data ./data ---> fe3d33e8e08f Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> 633a78bfce8b Step 37/47 : COPY ./cmake ./cmake ---> ad0dd38f868a Step 38/47 : COPY ./CMakeLists.txt . ---> e360eddecca6 Step 39/47 : COPY ./CMakePresets.json . ---> 457cff932ec8 Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 77847917ec73 Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 1fa735ad35f5 ==================== 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 (14.0s) -- Generating done (0.6s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 1fa735ad35f5 ---> d2dd36244f6f Step 42/47 : COPY ./benchmarks ./benchmarks ---> c80d5f4948be Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> a76ed52f6576 Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> a0ac2227a2fd Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 5862765dd702 ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 cosma libxs libxsmm dbcsr_acc spglib openblas libdftd4 s_dftd3 mctc-lib tblite sirius offload_cuda spla_gemm_offloading libvdwxc hdf5 libGint ========== Checking Benchmark Inputs ========= Found 83 input files and 0 errors. ========== Running Performance Test ========== Plot: name="total_timings_6cpu_1gpu", title="Total Timings with 6 CPU Cores and 1 GPU", ylabel="time [s]" Running H2O-64.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.030 0.031 104.664 104.664 qs_mol_dyn_low 1 2.0 0.005 0.005 104.209 104.212 qs_forces 11 3.9 0.002 0.002 104.156 104.156 qs_energies 11 4.9 0.001 0.001 92.285 92.287 scf_env_do_scf 11 5.9 0.001 0.001 76.197 76.197 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 64.981 64.981 velocity_verlet 10 3.0 0.002 0.002 64.562 64.581 rebuild_ks_matrix 119 8.3 0.001 0.001 27.820 27.828 qs_ks_build_kohn_sham_matrix 119 9.3 0.022 0.022 27.819 27.827 dbcsr_multiply_generic 2286 12.5 0.163 0.163 26.629 26.683 qs_ks_update_qs_env 119 7.6 0.001 0.001 25.820 25.828 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.433 22.455 calculate_rho_elec 119 8.7 0.937 0.948 22.432 22.454 qs_scf_new_mos 108 7.5 0.001 0.001 21.844 21.857 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.843 21.856 ot_scf_mini 108 9.5 0.003 0.003 19.782 19.787 fft_wrap_pw1pw2 1201 11.6 0.023 0.023 17.025 17.049 sum_up_and_integrate 119 10.3 0.005 0.005 14.657 14.738 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.623 14.656 integrate_v_rspace 119 11.3 0.366 0.369 14.551 14.633 multiply_cannon 2286 13.5 0.373 0.374 13.429 13.472 multiply_cannon_loop 2286 14.5 0.293 0.293 12.234 12.296 ot_mini 108 10.5 0.001 0.001 11.532 11.537 make_m2s 4572 13.5 0.049 0.050 11.424 11.433 make_images 4572 14.5 1.231 1.240 11.231 11.240 density_rs2pw 119 9.7 0.009 0.009 11.126 11.227 init_scf_loop 11 6.9 0.000 0.000 11.130 11.131 grid_collocate_task_list 119 9.7 10.343 10.415 10.343 10.415 pw_gpu_r3dc1d_3d_ps 606 13.1 2.401 2.408 8.764 8.777 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.607 8.706 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.249 8.249 pw_gpu_c1dr3d_3d_ps 595 14.2 2.268 2.280 8.232 8.243 prepare_preconditioner 11 7.9 0.000 0.000 7.725 7.733 make_preconditioner 11 8.9 0.000 0.000 7.725 7.733 grid_integrate_task_list 119 12.3 7.586 7.669 7.586 7.669 init_scf_run 11 5.9 0.000 0.000 7.156 7.156 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.155 7.155 qs_ot_get_derivative 108 11.5 0.002 0.002 7.097 7.102 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.599 6.851 hybrid_alltoall_any 4725 16.4 4.935 4.946 6.722 6.738 multiply_cannon_multrec 4572 15.5 2.119 2.124 6.699 6.709 make_images_data 4572 15.5 0.062 0.063 6.610 6.623 potential_pw2rs 119 12.3 0.038 0.038 6.599 6.601 build_core_ppl_forces 11 5.9 4.351 4.442 4.351 4.442 mp_alltoall_z22v 1201 15.6 4.360 4.420 4.360 4.420 ot_diis_step 108 11.5 0.006 0.006 4.409 4.409 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.310 4.348 dbcsr_mm_accdrv_process 9594 16.2 0.976 1.284 4.179 4.180 wfi_extrapolate 11 7.9 0.001 0.001 4.140 4.140 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.805 3.809 apply_single 119 13.6 0.001 0.001 3.805 3.809 mp_waitall_1 64495 16.9 3.770 3.807 3.770 3.807 dbcsr_complete_redistribute 329 12.2 1.259 1.321 3.401 3.668 calculate_dm_sparse 119 9.5 0.001 0.001 3.583 3.602 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.522 3.564 qs_ot_get_p 119 10.4 0.001 0.001 3.532 3.537 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.157 3.158 multiply_cannon_sync_h2d 4572 15.5 3.012 3.022 3.012 3.022 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.864 2.865 jit_kernel_multiply 12 15.6 2.551 2.861 2.551 2.861 transfer_rs2pw 487 10.6 0.009 0.009 2.724 2.854 qs_create_task_list 11 7.9 0.000 0.000 2.639 2.721 generate_qs_task_list 11 8.9 1.279 1.288 2.639 2.720 pw_poisson_solve 119 10.3 0.003 0.003 2.701 2.701 yz_to_x 606 14.1 0.458 0.461 2.675 2.695 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.675 2.684 x_to_yz 595 15.2 0.469 0.473 2.612 2.645 calculate_first_density_matrix 1 7.0 0.000 0.000 2.543 2.543 cp_fm_cholesky_invert 11 10.9 2.509 2.509 2.509 2.509 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.479 2.483 transfer_rs2pw_140 130 11.5 1.624 1.629 2.281 2.416 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.324 2.326 qs_ot_p2m_diag 50 11.0 0.093 0.095 2.298 2.299 pw_gpu_fg 606 14.1 2.258 2.279 2.258 2.279 build_core_ppl 11 7.9 2.226 2.256 2.226 2.256 dbcsr_special_finalize 6858 15.5 0.045 0.046 2.149 2.154 build_kinetic_matrix_low 22 6.9 2.019 2.021 2.125 2.126 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=104.664, 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=73.089, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.343, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.586, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.935, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.36, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.351, 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 0.030 0.031 98.160 98.160 qs_mol_dyn_low 1 2.0 0.005 0.005 97.673 97.676 qs_forces 11 3.9 0.002 0.002 97.619 97.620 qs_energies 11 4.9 0.001 0.001 85.569 85.570 scf_env_do_scf 11 5.9 0.001 0.001 68.255 68.255 velocity_verlet 10 3.0 0.002 0.002 61.760 61.779 scf_env_do_scf_inner_loop 96 6.5 0.006 0.010 56.582 56.582 rebuild_ks_matrix 107 8.3 0.001 0.001 25.729 25.729 qs_ks_build_kohn_sham_matrix 107 9.3 0.021 0.021 25.728 25.728 dbcsr_multiply_generic 1966 12.4 0.150 0.150 24.714 24.727 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.569 23.569 qs_scf_new_mos 96 7.5 0.001 0.001 19.853 19.859 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.852 19.858 qs_rho_update_rho_low 107 7.7 0.001 0.001 18.087 18.100 calculate_rho_elec 107 8.7 0.851 0.855 18.087 18.100 ot_scf_mini 96 9.5 0.003 0.003 18.027 18.028 fft_wrap_pw1pw2 1081 11.6 0.022 0.022 15.666 15.690 sum_up_and_integrate 107 10.3 0.005 0.005 13.731 13.740 integrate_v_rspace 107 11.3 0.335 0.336 13.631 13.639 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.440 13.457 multiply_cannon 1966 13.4 0.337 0.341 12.571 12.574 init_scf_loop 11 6.9 0.000 0.000 11.583 11.583 multiply_cannon_loop 1966 14.4 0.267 0.270 11.517 11.527 ot_mini 96 10.5 0.001 0.001 10.559 10.560 make_m2s 3932 13.4 0.046 0.047 10.547 10.551 make_images 3932 14.4 1.104 1.125 10.369 10.373 density_rs2pw 107 9.7 0.008 0.008 10.228 10.316 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 9.489 9.489 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.663 8.823 prepare_preconditioner 11 7.9 0.000 0.000 8.151 8.168 make_preconditioner 11 8.9 0.000 0.000 8.151 8.168 pw_gpu_r3dc1d_3d_ps 546 13.1 2.200 2.218 8.106 8.108 pw_gpu_c1dr3d_3d_ps 535 14.2 2.060 2.071 7.532 7.553 grid_integrate_task_list 107 12.3 7.226 7.234 7.226 7.234 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.959 7.214 init_scf_run 11 5.9 0.000 0.000 7.121 7.121 scf_env_initial_rho_setup 11 6.9 0.001 0.001 7.120 7.120 grid_collocate_task_list 107 9.7 6.979 7.046 6.979 7.046 qs_ot_get_derivative 96 11.5 0.002 0.002 6.594 6.595 multiply_cannon_multrec 3932 15.4 1.823 1.827 6.427 6.489 hybrid_alltoall_any 4079 16.3 4.552 4.562 6.295 6.354 make_images_data 3932 15.4 0.058 0.058 6.122 6.143 potential_pw2rs 107 12.3 0.035 0.035 6.068 6.069 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.708 4.883 build_core_ppl_forces 11 5.9 4.413 4.544 4.413 4.544 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.314 4.371 dbcsr_mm_accdrv_process 8450 16.1 0.483 0.646 4.236 4.299 mp_alltoall_z22v 1081 15.6 4.001 4.034 4.001 4.034 ot_diis_step 96 11.5 0.006 0.006 3.943 3.944 wfi_extrapolate 11 7.9 0.002 0.002 3.936 3.936 dbcsr_complete_redistribute 317 12.2 1.273 1.365 3.667 3.916 qs_create_task_list 11 7.9 0.000 0.000 3.796 3.906 generate_qs_task_list 11 8.9 1.625 1.653 3.795 3.906 mp_waitall_1 55487 16.8 3.540 3.639 3.540 3.639 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.463 3.463 apply_single 107 13.6 0.001 0.001 3.462 3.463 calculate_dm_sparse 107 9.5 0.001 0.001 3.416 3.424 jit_kernel_multiply 13 15.9 3.153 3.381 3.153 3.381 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.221 3.221 qs_ot_get_p 107 10.4 0.001 0.001 3.206 3.209 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.953 2.953 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.921 2.942 multiply_cannon_sync_h2d 3932 15.4 2.713 2.729 2.713 2.729 calculate_first_density_matrix 1 7.0 0.000 0.000 2.712 2.713 transfer_rs2pw 439 10.6 0.008 0.008 2.545 2.683 cp_fm_cholesky_invert 11 10.9 2.582 2.582 2.582 2.582 yz_to_x 546 14.1 0.423 0.426 2.473 2.497 pw_poisson_solve 107 10.3 0.003 0.003 2.488 2.488 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.403 2.404 x_to_yz 535 15.2 0.434 0.434 2.384 2.390 transfer_dbcsr_to_fm 11 10.9 0.002 0.002 2.298 2.319 build_core_ppl 11 7.9 2.236 2.287 2.236 2.287 transfer_rs2pw_140 118 11.5 1.500 1.507 2.135 2.275 qs_ot_get_derivative_taylor 53 13.0 0.003 0.003 2.204 2.206 pw_gpu_fg 546 14.1 2.118 2.128 2.118 2.128 build_kinetic_matrix_low 22 6.9 1.998 2.016 2.105 2.123 qs_ot_p2m_diag 44 11.0 0.084 0.086 2.105 2.107 build_overlap_matrix_low 22 6.9 1.947 1.959 2.048 2.060 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.791 2.048 dbcsr_special_finalize 5898 15.4 0.041 0.041 1.989 1.998 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=98.16, 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=70.989, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.226, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.979, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.552, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.413, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.001, 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 0.049 0.050 251.643 251.643 qs_mol_dyn_low 1 2.0 0.005 0.005 250.850 250.853 qs_forces 11 3.9 0.002 0.002 250.795 250.795 qs_energies 11 4.9 0.001 0.001 216.994 216.994 velocity_verlet 10 3.0 0.002 0.002 197.753 197.772 scf_env_do_scf 11 5.9 0.001 0.002 194.466 194.467 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 169.341 169.341 rebuild_ks_matrix 117 8.5 0.001 0.001 128.126 128.130 qs_ks_build_kohn_sham_matrix 117 9.5 0.023 0.023 128.125 128.129 qs_ks_update_qs_env 120 7.8 0.001 0.001 114.056 114.058 fft_wrap_pw1pw2 2000 12.9 0.048 0.048 71.273 71.296 qs_vxc_create 117 10.5 0.003 0.003 68.408 68.436 xc_vxc_pw_create 117 11.5 1.572 1.580 68.405 68.433 fft_wrap_pw1pw2_200 1298 14.3 0.009 0.009 67.506 67.509 qs_rho_update_rho_low 117 7.9 0.001 0.001 62.442 62.452 calculate_rho_elec 117 8.9 1.346 1.346 62.441 62.451 sum_up_and_integrate 117 10.5 0.005 0.005 45.172 45.298 integrate_v_rspace 117 11.5 0.231 0.232 44.975 45.101 grid_collocate_task_list 117 9.9 42.055 42.204 42.055 42.204 xc_rho_set_and_dset_create 117 12.5 0.940 0.943 40.324 40.382 xc_pw_derive 702 13.5 0.011 0.011 39.313 39.324 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.765 10.778 38.025 38.027 grid_integrate_task_list 117 12.5 33.364 33.492 33.364 33.492 pw_gpu_r3dc1d_3d_ps 947 14.5 9.874 9.919 33.187 33.209 xc_pw_divergence 117 12.5 0.006 0.006 26.093 26.127 init_scf_loop 14 6.8 0.001 0.001 25.058 25.059 mp_alltoall_z22v 2000 16.9 19.649 19.690 19.649 19.690 dbcsr_multiply_generic 2035 12.5 0.157 0.157 19.224 19.363 density_rs2pw 117 9.9 0.010 0.010 19.000 19.172 xc_functional_eval 117 13.5 0.002 0.002 18.950 18.987 pbe_lda_eval 117 14.5 18.948 18.985 18.948 18.985 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 18.676 18.897 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.896 14.896 qs_scf_new_mos 106 7.8 0.001 0.001 14.181 14.188 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.180 14.187 x_to_yz 1053 16.2 2.409 2.412 12.804 12.825 ot_scf_mini 106 9.8 0.003 0.003 12.702 12.706 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 12.689 12.689 potential_pw2rs 117 12.5 0.060 0.060 11.379 11.382 yz_to_x 947 15.5 1.774 1.778 11.029 11.097 build_core_ppl_forces 11 5.9 9.505 9.751 9.505 9.751 multiply_cannon 2035 13.5 0.339 0.341 9.612 9.632 init_scf_run 11 5.9 0.000 0.000 9.327 9.327 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.326 9.326 prepare_preconditioner 14 7.8 0.000 0.000 9.204 9.210 make_preconditioner 14 8.8 0.000 0.000 9.204 9.210 multiply_cannon_loop 2035 14.5 0.266 0.266 8.487 8.497 pw_gpu_sf 1053 16.2 8.396 8.402 8.396 8.402 build_core_hamiltonian_matrix 11 6.9 0.001 0.002 8.108 8.199 make_m2s 4070 13.5 0.048 0.049 7.987 7.991 make_images 4070 14.5 1.075 1.084 7.790 7.795 ot_mini 106 10.8 0.001 0.001 7.734 7.737 pw_gpu_fg 947 15.5 7.641 7.642 7.641 7.642 wfi_extrapolate 11 7.9 0.002 0.002 7.165 7.165 pw_gpu_ffc 1053 16.2 6.041 6.070 6.041 6.070 build_kinetic_matrix_low 22 6.9 5.825 5.843 5.920 5.937 build_overlap_matrix_low 22 6.9 5.757 5.788 5.845 5.877 transfer_rs2pw 479 10.8 0.010 0.010 4.618 4.869 qs_ot_get_derivative 106 11.8 0.002 0.002 4.823 4.826 pw_poisson_solve 117 10.5 0.003 0.004 4.712 4.729 make_full_single_inverse 14 9.8 0.002 0.002 4.648 4.648 pw_gpu_cff 947 15.5 4.574 4.575 4.574 4.575 multiply_cannon_multrec 4070 15.5 1.780 1.789 4.530 4.539 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.146 4.166 make_images_data 4070 15.5 0.058 0.058 4.143 4.148 hybrid_alltoall_any 4213 16.4 2.878 2.898 4.127 4.134 transfer_rs2pw_200 128 11.7 2.715 2.724 3.863 4.115 pw_derive 1053 13.8 3.902 3.920 3.902 3.920 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.741 3.896 build_core_ppl 11 7.9 3.708 3.793 3.708 3.793 mp_waitall_1 57459 16.9 3.581 3.583 3.581 3.583 transfer_pw2rs 479 13.4 0.007 0.007 3.147 3.148 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.953 2.954 dbcsr_sym_matrix_vector_mult 1269 12.5 0.041 0.041 2.913 2.914 ot_diis_step 106 11.8 0.005 0.005 2.890 2.890 qs_create_task_list 11 7.9 0.000 0.000 2.702 2.773 generate_qs_task_list 11 8.9 1.526 1.551 2.701 2.772 fft_wrap_pw1pw2_70 234 13.2 0.001 0.002 2.727 2.757 gev_build_subspace 23 11.5 0.012 0.012 2.725 2.725 pw_copy 1755 13.0 2.600 2.617 2.600 2.617 transfer_pw2rs_200 128 14.1 1.601 1.606 2.510 2.511 dbcsr_complete_redistribute 323 11.8 0.968 0.995 2.328 2.507 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.497 2.500 2.503 2.507 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.471 2.478 apply_single 120 13.8 0.001 0.001 2.471 2.478 dbcsr_mm_accdrv_process 9388 16.2 0.666 0.669 2.461 2.465 calculate_dm_sparse 117 9.7 0.001 0.001 2.247 2.250 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.124 2.125 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 2.076 2.077 pw_poisson_set 118 11.5 0.006 0.006 2.055 2.072 pw_integral_ab_c1d_c1d_gs 117 11.5 1.909 1.912 1.938 1.944 qs_ot_get_p 120 10.5 0.001 0.001 1.780 1.782 multiply_cannon_sync_h2d 4070 15.5 1.732 1.761 1.732 1.761 mp_sendrecv_dv 479 12.8 1.389 1.634 1.389 1.634 dbcsr_special_finalize 6105 15.5 0.039 0.039 1.606 1.610 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.547 1.582 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.414 1.567 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.556 1.558 pw_axpy 1170 12.0 1.544 1.550 1.544 1.550 dbcsr_merge_single_wm 4070 16.5 0.148 0.150 1.481 1.485 calculate_rho_core 11 7.9 0.182 0.183 1.390 1.484 cp_fm_cholesky_invert 14 10.8 1.478 1.478 1.478 1.478 multiply_cannon_metrocomm1 4070 15.5 0.014 0.014 1.329 1.347 dbcsr_dot 1125 12.2 1.240 1.244 1.312 1.321 calculate_first_density_matrix 1 7.0 0.000 0.000 1.303 1.303 jit_kernel_multiply 12 15.0 1.244 1.246 1.244 1.246 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 1.023 1.055 dbcsr_sort_data 4070 17.5 1.039 1.039 1.039 1.039 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 1.016 1.016 dbcsr_finalize 4628 13.9 0.065 0.066 0.971 1.004 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.814 0.963 dbcsr_merge_all 4098 15.1 0.190 0.192 0.854 0.886 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.866 0.867 build_core_ppnl_forces 11 5.9 0.844 0.866 0.844 0.866 dbcsr_copy 7812 13.3 0.205 0.206 0.852 0.858 grid_create_task_list 11 9.9 0.824 0.856 0.824 0.856 qs_ot_p2m_diag 19 11.0 0.038 0.039 0.842 0.842 mp_alltoall_d11v 1899 13.8 0.827 0.840 0.827 0.840 mp_sum_d 3821 11.6 0.556 0.833 0.556 0.833 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.825 0.826 calculate_ptrace_kp 234 9.5 0.001 0.001 0.824 0.825 cp_fm_cholesky_decompose 28 10.5 0.759 0.791 0.759 0.791 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.722 0.723 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.710 0.710 qs_init_subsys 1 2.0 0.001 0.001 0.703 0.703 qs_env_setup 1 3.0 0.000 0.000 0.694 0.695 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.694 0.695 pw_env_rebuild 1 5.0 0.000 0.000 0.694 0.695 make_images_pack 4070 15.5 0.663 0.667 0.678 0.682 cp_fm_uplo_to_full 47 13.4 0.514 0.674 0.514 0.674 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.672 0.673 cp_fm_diag_elpa_base 19 14.0 0.662 0.665 0.672 0.672 pw_grid_setup 4 6.0 0.000 0.000 0.666 0.667 pw_grid_setup_internal 4 7.0 0.008 0.008 0.654 0.656 calculate_ecore_overlap 22 5.9 0.002 0.002 0.305 0.601 dbcsr_copy_into_existing 22 7.9 0.585 0.590 0.585 0.591 transfer_rs2pw_70 117 11.9 0.399 0.401 0.587 0.589 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.587 0.588 make_basis_sm 14 9.3 0.001 0.001 0.585 0.586 acc_transpose_blocks 4070 15.5 0.025 0.025 0.572 0.578 dbcsr_mm_accdrv_process_sort 9388 17.2 0.550 0.553 0.550 0.553 pw_grid_sort 4 8.0 0.393 0.394 0.529 0.529 pw_zero 585 13.0 0.512 0.514 0.512 0.514 transfer_pw2rs_70 117 14.5 0.315 0.316 0.492 0.492 mp_sum_l 6134 13.5 0.370 0.490 0.370 0.490 dbcsr_sort_indices 10929 16.5 0.465 0.466 0.465 0.466 parallel_gemm_fm_cosma 96 8.9 0.425 0.427 0.425 0.427 compute_matrix_w 11 5.9 0.000 0.000 0.424 0.425 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.424 0.425 dbcsr_data_copy_aa2 2343 15.5 0.413 0.423 0.413 0.423 ot_scf_init 14 7.8 0.002 0.002 0.412 0.417 reorthogonalize_vectors 10 9.0 0.000 0.000 0.411 0.412 mp_alltoall_i22 633 13.6 0.214 0.363 0.214 0.363 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.239 0.239 0.362 0.363 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.352 0.356 dbcsr_desymmetrize_deep 143 11.8 0.092 0.092 0.349 0.352 dbcsr_add_d 1795 13.1 0.003 0.003 0.340 0.341 distribute_tasks 11 9.9 0.333 0.339 0.333 0.339 dbcsr_add_anytype 1795 14.1 0.179 0.183 0.336 0.338 setup_rec_index_2d 4070 14.5 0.328 0.330 0.328 0.330 multiply_cannon_multrec_finali 2035 16.5 0.005 0.006 0.289 0.293 pw_scale 468 12.0 0.291 0.292 0.291 0.292 dbcsr_mm_multrec_finalize 2035 17.5 0.023 0.024 0.284 0.287 integrate_v_core_rspace 11 7.9 0.072 0.073 0.286 0.286 build_core_ppnl 11 7.9 0.265 0.275 0.265 0.275 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.271 0.273 acc_transpose_blocks_kernels 4070 16.5 0.057 0.057 0.267 0.271 dbcsr_make_untransposed_blocks 2481 13.4 0.254 0.255 0.267 0.267 dbcsr_mm_sched_finalize 2035 18.5 0.255 0.259 0.261 0.264 acc_transpose_blocks_sync 12210 16.5 0.253 0.256 0.253 0.256 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=251.643, 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=126.862, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.055, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.364, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.649, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=18.948, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.765, 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 0.212 0.215 1084.433 1084.433 qs_mol_dyn_low 1 2.0 0.004 0.005 1081.948 1081.951 qs_forces 11 3.9 0.002 0.002 1081.897 1081.897 qs_energies 11 4.9 0.001 0.002 973.254 973.254 scf_env_do_scf 11 5.9 0.001 0.002 932.836 932.837 velocity_verlet 10 3.0 0.002 0.002 862.803 862.821 scf_env_do_scf_inner_loop 106 6.8 0.007 0.010 836.553 836.553 rebuild_ks_matrix 117 8.5 0.001 0.001 790.370 790.377 qs_ks_build_kohn_sham_matrix 117 9.5 0.024 0.024 790.370 790.376 qs_ks_update_qs_env 119 7.8 0.001 0.001 697.502 697.509 qs_vxc_create 117 10.5 0.003 0.003 543.455 543.470 xc_vxc_pw_create 117 11.5 4.965 4.969 543.452 543.467 fft_wrap_pw1pw2 3053 12.6 0.072 0.073 450.558 451.199 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 432.396 433.013 xc_rho_set_and_dset_create 117 12.5 6.292 6.298 409.858 410.227 xc_functional_eval 234 13.5 0.004 0.004 303.549 303.899 libxc_spin_unpolarized_eval 234 14.5 303.539 303.889 303.545 303.895 qs_rho_update_rho_low 117 7.9 0.001 0.001 233.870 233.874 calculate_rho_elec 234 8.9 7.386 7.386 233.869 233.873 pw_gpu_r3dc1d_3d_ps 1532 14.1 129.524 129.628 225.092 225.657 pw_gpu_c1dr3d_3d_ps 1521 15.1 128.049 128.159 225.374 225.451 xc_pw_derive 702 13.5 0.012 0.013 193.110 193.510 sum_up_and_integrate 117 10.5 0.008 0.008 191.666 192.031 integrate_v_rspace 234 11.5 0.457 0.459 190.830 191.193 density_rs2pw 234 9.9 0.022 0.022 171.625 171.949 xc_pw_divergence 117 12.5 0.007 0.007 127.280 127.680 potential_pw2rs 234 12.5 0.293 0.296 101.126 101.276 init_scf_loop 13 6.8 0.001 0.001 96.214 96.214 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 93.710 93.710 grid_integrate_task_list 234 12.5 89.246 89.762 89.246 89.762 mp_alltoall_z22v 3053 16.6 75.685 76.140 75.685 76.140 grid_collocate_task_list 234 9.9 54.694 55.014 54.694 55.014 yz_to_x 1532 15.1 7.522 7.538 46.765 47.202 x_to_yz 1521 16.1 8.851 8.868 45.294 45.308 transfer_rs2pw 947 10.9 0.020 0.021 37.323 37.684 transfer_rs2pw_400 245 11.8 26.772 26.869 32.624 32.978 pw_gpu_sf 1521 16.1 31.434 31.435 31.434 31.435 pw_gpu_fg 1532 15.1 31.403 31.428 31.403 31.428 transfer_pw2rs 947 13.5 0.017 0.017 30.650 30.653 transfer_pw2rs_400 245 14.3 21.823 21.888 27.271 27.272 init_scf_run 11 5.9 0.000 0.000 25.573 25.573 scf_env_initial_rho_setup 11 6.9 0.000 0.001 25.572 25.572 wfi_extrapolate 11 7.9 0.002 0.002 21.765 21.765 pw_gpu_ffc 1521 16.1 20.570 20.588 20.570 20.588 dbcsr_multiply_generic 2100 12.6 0.156 0.159 19.575 19.932 pw_poisson_solve 117 10.5 0.004 0.004 17.724 17.759 pw_gpu_cff 1532 15.1 17.238 17.241 17.238 17.241 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 14.723 14.926 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 14.323 14.323 qs_scf_new_mos 106 7.8 0.001 0.001 14.261 14.265 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.260 14.264 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.208 14.233 ot_scf_mini 106 9.8 0.003 0.003 12.797 12.804 pw_derive 1053 13.8 11.811 11.866 11.811 11.866 multiply_cannon 2100 13.6 0.330 0.331 9.664 9.672 mp_waitall_1 59747 17.0 9.107 9.130 9.107 9.130 prepare_preconditioner 13 7.8 0.000 0.000 8.937 8.943 make_preconditioner 13 8.8 0.000 0.000 8.937 8.943 pw_copy 2223 13.1 8.894 8.928 8.894 8.928 pw_integral_ab_c1d_c1d_gs 117 11.5 8.575 8.610 8.877 8.879 multiply_cannon_loop 2100 14.6 0.264 0.265 8.546 8.575 make_m2s 4200 13.6 0.046 0.046 7.867 7.880 ot_mini 106 10.8 0.001 0.001 7.798 7.804 make_images 4200 14.6 1.072 1.074 7.675 7.689 mp_sendrecv_dv 947 12.9 7.144 7.587 7.144 7.587 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.352 7.380 build_core_ppl_forces 11 5.9 6.825 6.983 6.825 6.983 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.580 6.613 pw_poisson_set 118 11.5 0.007 0.007 6.576 6.611 pw_axpy 1638 11.7 5.747 5.772 5.747 5.772 calculate_rho_core 11 7.9 0.470 0.471 5.189 5.226 build_kinetic_matrix_low 22 6.9 4.992 5.025 5.078 5.109 build_overlap_matrix_low 22 6.9 4.913 4.917 4.993 4.997 qs_ot_get_derivative 106 11.8 0.002 0.002 4.868 4.874 multiply_cannon_multrec 4200 15.6 1.846 1.861 4.577 4.590 make_full_single_inverse 13 9.8 0.002 0.002 4.354 4.355 hybrid_alltoall_any 4338 16.5 2.822 2.840 4.099 4.114 make_images_data 4200 15.6 0.057 0.058 4.080 4.098 transfer_rs2pw_140 234 11.9 2.933 2.949 3.974 3.993 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.785 3.929 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.961 2.971 ot_diis_step 106 11.8 0.006 0.006 2.908 2.908 build_core_ppl 11 7.9 2.798 2.834 2.798 2.834 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.789 2.791 dbcsr_sym_matrix_vector_mult 1206 12.5 0.039 0.039 2.754 2.756 transfer_pw2rs_140 234 14.5 1.721 1.726 2.729 2.735 gev_build_subspace 22 11.5 0.011 0.011 2.578 2.578 dbcsr_complete_redistribute 312 11.8 1.045 1.054 2.379 2.538 dbcsr_mm_accdrv_process 9484 16.3 0.593 0.665 2.447 2.452 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.440 2.445 apply_single 119 13.8 0.001 0.001 2.439 2.445 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.350 2.416 2.356 2.422 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.248 2.252 calculate_dm_sparse 117 9.7 0.001 0.001 2.230 2.233 qs_init_subsys 1 2.0 0.001 0.001 2.186 2.186 qs_env_setup 1 3.0 0.000 0.000 2.177 2.178 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.177 2.178 pw_env_rebuild 1 5.0 0.000 0.000 2.177 2.178 pw_grid_setup 4 6.0 0.000 0.000 2.108 2.109 pw_zero 702 12.6 2.090 2.094 2.090 2.094 pw_grid_setup_internal 4 7.0 0.023 0.023 2.072 2.074 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 2.054 2.057 qs_create_task_list 11 7.9 0.000 0.000 1.917 1.985 generate_qs_task_list 11 8.9 0.996 1.000 1.917 1.984 qs_ot_get_p 119 10.6 0.001 0.001 1.804 1.810 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.782 1.805 multiply_cannon_sync_h2d 4200 15.6 1.769 1.779 1.769 1.779 pw_grid_sort 4 8.0 1.256 1.259 1.704 1.711 dbcsr_special_finalize 6300 15.6 0.038 0.038 1.567 1.570 mp_sum_d 3885 11.5 1.245 1.560 1.245 1.560 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.556 1.558 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.377 1.525 dbcsr_merge_single_wm 4200 16.6 0.142 0.145 1.444 1.446 integrate_v_core_rspace 11 7.9 0.158 0.158 1.398 1.399 cp_fm_cholesky_invert 13 10.8 1.374 1.374 1.374 1.374 jit_kernel_multiply 12 15.1 1.299 1.370 1.299 1.370 multiply_cannon_metrocomm1 4200 15.6 0.014 0.014 1.317 1.352 dbcsr_dot 1134 12.2 1.263 1.287 1.348 1.349 calculate_first_density_matrix 1 7.0 0.000 0.000 1.296 1.296 transfer_dbcsr_to_fm 13 10.8 0.002 0.002 1.280 1.295 mp_sum_l 6329 13.5 0.811 1.182 0.811 1.182 pw_scale 585 11.9 1.084 1.087 1.084 1.087 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1084.433, 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=358.39, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=303.539, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=129.524, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=128.049, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=89.246, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=75.685, 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 0.020 0.021 109.013 109.013 qs_energies 1 2.0 0.000 0.000 108.651 108.652 mp2_main 1 3.0 0.000 0.000 101.448 101.449 mp2_gpw_main 1 4.0 0.000 0.000 99.611 99.612 rpa_ri_compute_en 1 5.0 0.000 0.000 91.721 91.722 rpa_num_int 1 6.0 0.001 0.001 91.712 91.713 compute_mat_P_omega 1 7.0 0.002 0.002 72.546 72.546 dbt_total 2336 9.6 0.021 0.022 72.448 72.449 compute_mat_P_omega_contract 10 8.0 5.651 5.732 72.195 72.207 dbt_contract 787 11.0 0.048 0.048 47.701 47.703 dbt_tas_total 1149 12.2 0.144 0.148 37.078 37.078 dbt_tas_multiply 807 12.1 0.003 0.003 36.343 36.343 dbt_tas_dbm 807 14.1 0.006 0.006 28.584 28.585 dbm_multiply 807 16.1 27.237 27.732 27.237 27.732 compute_mat_P_omega_calc_M_occ 250 9.0 5.633 5.708 25.355 25.355 dbt_copy 1107 10.7 0.067 0.069 25.026 25.109 dbt_tas_mm_1N 524 15.1 0.003 0.003 18.712 19.250 dbt_reshape 594 11.8 6.930 7.140 16.781 16.878 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.938 15.938 compute_QP_energies 1 7.0 0.000 0.000 12.610 12.610 compute_self_energy_cubic_gw 1 8.0 0.136 0.139 12.610 12.610 dbt_tas_reserve_blocks_index 3266 14.3 0.734 0.735 10.885 10.910 dbm_reserve_blocks 3634 15.3 10.449 10.474 10.449 10.474 dbt_crop 1042 12.0 7.004 7.126 9.321 9.486 dbt_reserve_blocks_index 2347 13.0 0.357 0.360 9.163 9.220 dbt_reserve_blocks_index_array 2289 12.1 0.011 0.012 8.954 9.031 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.956 8.956 mp_waitall_2 2656 15.9 7.930 7.958 7.930 7.958 mp2_ri_gpw_compute_in 1 5.0 0.001 0.002 7.879 7.879 dbt_tas_mm_2 251 15.0 0.003 0.003 7.646 7.646 dbt_communicate_buffer 594 12.8 0.012 0.012 7.218 7.248 scf_env_do_scf 1 3.0 0.000 0.000 6.601 6.601 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.601 6.601 contract_cubic_gw 21 9.0 0.000 0.000 5.846 5.846 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.727 5.739 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.601 5.601 dbcsr_multiply_generic 30 8.1 0.003 0.003 5.017 5.060 multiply_cannon 30 9.1 0.013 0.019 4.814 4.856 multiply_cannon_loop 30 10.1 0.005 0.005 4.755 4.797 dbt_tas_copy 511 11.5 2.573 2.594 4.475 4.535 multiply_cannon_multrec 60 11.1 0.282 0.306 4.131 4.137 dbcsr_mm_accdrv_process 328 12.3 0.023 0.024 3.542 3.569 jit_kernel_multiply 17 11.6 3.512 3.538 3.512 3.538 qs_scf_new_mos 17 5.0 0.000 0.000 3.428 3.445 mp_sync 8688 11.6 2.680 3.336 2.680 3.336 get_2c_integrals 1 6.0 0.000 0.000 3.049 3.050 trace_sigma_gw 21 9.0 0.393 0.405 2.889 2.889 fft_wrap_pw1pw2 301 10.2 0.006 0.006 2.658 2.663 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.641 2.641 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.252 0.254 2.495 2.630 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.608 2.608 rebuild_ks_matrix 17 6.0 0.000 0.000 2.600 2.601 build_3c_integrals 5 6.0 1.631 1.688 2.325 2.460 convert_to_new_pgrid 2421 14.1 0.036 0.037 2.394 2.405 dbt_split_copyback 70 10.6 0.945 0.954 2.354 2.373 dbm_copy 1614 15.1 2.358 2.368 2.358 2.368 rpa_num_int_RPA_matrix_operati 10 7.0 0.000 0.000 2.264 2.264 compute_2c_integrals 1 7.0 0.000 0.000 2.206 2.206 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=109.013, 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=49.46300000000001, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=27.237, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.449, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=7.93, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=7.004, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=6.93, 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 0.028 206.166 206.166 qs_forces 1 2.0 0.000 0.000 205.642 205.642 rebuild_ks_matrix 7 6.6 0.000 0.000 201.228 201.229 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 201.228 201.229 hfx_ks_matrix 7 8.6 0.000 0.000 197.082 197.082 dbt_total 849 11.0 0.009 0.010 145.162 145.162 hfx_ri_update_ks 7 9.6 0.000 0.000 111.986 111.986 hfx_ri_update_ks_Pmat 7 10.6 23.480 23.547 111.981 111.981 qs_energies 1 3.0 0.000 0.000 106.999 106.999 scf_env_do_scf 1 4.0 0.000 0.000 104.886 104.886 qs_ks_update_qs_env 8 6.0 0.000 0.000 102.634 102.635 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 98.603 98.603 hfx_ri_update_forces 1 7.0 1.147 1.155 85.094 85.094 dbt_contract 207 12.4 0.050 0.051 82.281 82.281 dbt_tas_total 369 13.4 0.080 0.081 67.456 67.456 dbt_tas_multiply 216 13.5 0.001 0.001 64.490 64.491 dbt_copy 423 11.8 0.045 0.046 57.771 58.623 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 56.337 56.337 dbt_tas_dbm 216 15.5 0.002 0.002 50.394 50.394 init_scf_loop 2 5.0 0.000 0.000 48.547 48.547 hfx_ri_forces_Pmat_3c 1 8.0 3.808 3.817 48.176 48.224 dbm_multiply 216 17.5 47.401 47.891 47.401 47.891 dbt_reshape 175 13.2 18.997 19.278 44.029 44.229 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 31.235 31.235 precalc_derivatives 1 8.0 2.066 2.100 30.168 30.171 mp_waitall_2 1022 16.5 23.000 23.204 23.000 23.204 dbt_tas_mm_2 91 16.5 0.001 0.001 21.291 21.291 dbt_tas_reserve_blocks_index 1323 15.4 1.910 1.916 18.958 19.501 dbt_communicate_buffer 175 14.2 0.004 0.004 19.010 19.223 dbm_reserve_blocks 1491 16.3 17.710 18.255 17.710 18.255 dbt_crop 372 13.7 13.619 13.766 17.689 17.775 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 17.406 17.406 dbt_tas_mm_3T 77 17.1 0.001 0.001 15.777 16.079 build_3c_derivatives 3 9.0 2.487 2.497 16.022 16.025 dbt_reserve_blocks_index 889 14.5 0.688 0.691 15.652 15.810 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 15.776 15.776 dbt_reserve_blocks_index_array 859 13.5 0.007 0.007 15.349 15.506 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 14.793 14.793 dbt_tas_mm_3N 37 15.4 0.000 0.000 10.905 11.234 dbt_tas_copy 248 12.5 4.329 4.508 8.078 8.645 mp_sync 2901 12.8 6.896 7.335 6.896 7.335 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.829 5.829 dbt_tas_replicate 168 15.1 2.381 2.383 5.200 5.208 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.004 5.058 5.068 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.832 1.835 4.820 4.823 dbt_tas_reserve_blocks_templat 266 13.6 0.115 0.117 3.815 4.204 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=206.166, 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=75.578, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=47.401, 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=23.48, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=23.0, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=18.997, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=17.71, yerr=0.0 Running RI-MP2_ammonia.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-MP2_ammonia_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.012 107.462 107.462 qs_energies 1 2.0 0.000 0.000 107.269 107.269 mp2_main 1 3.0 0.000 0.000 99.991 99.991 mp2_gpw_main 1 4.0 0.001 0.001 99.575 99.575 mp2_ri_gpw_compute_in 1 5.0 0.603 0.604 53.459 53.463 mp2_ri_gpw_compute_en 1 5.0 0.102 0.102 46.051 46.055 mp2_ri_gpw_compute_in_loop 1 6.0 0.014 0.014 44.813 44.819 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.970 12.994 43.250 43.251 dbcsr_multiply_generic 2666 8.0 0.176 0.176 23.952 23.990 ao_to_mo_and_store_B_mult_1 1328 7.0 0.015 0.016 22.959 22.995 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.842 0.847 17.321 17.322 local_gemm 1040 8.0 16.479 16.484 16.479 16.484 mp2_eri_3c_integrate_gpw 1328 7.0 0.019 0.019 16.198 16.236 make_m2s 5332 9.0 0.061 0.062 13.789 13.850 make_images 5332 10.0 2.394 2.408 13.590 13.653 hybrid_alltoall_any 6683 11.6 9.251 9.332 9.535 9.616 multiply_cannon 2666 9.0 0.443 0.445 9.441 9.537 make_images_data 5332 11.0 0.076 0.076 9.449 9.532 multiply_cannon_loop 2666 10.0 0.214 0.214 8.208 8.305 get_2c_integrals 1 6.0 0.004 0.004 8.040 8.042 integrate_v_rspace 1338 8.0 1.104 1.113 7.860 7.869 fft_wrap_pw1pw2 26668 10.4 0.145 0.145 7.752 7.791 compute_2c_integrals 1 7.0 0.007 0.008 7.449 7.449 collocate_function 1328 8.0 5.351 5.353 7.244 7.295 compute_2c_integrals_loop_lm 1 8.0 0.014 0.023 7.254 7.267 mp2_eri_2c_integrate_gpw 1 9.0 2.202 2.207 7.241 7.262 scf_env_do_scf 1 3.0 0.000 0.000 6.369 6.370 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.368 6.370 mp2_ri_gpw_compute_en_comm 221 7.0 1.100 1.104 6.114 6.157 mp2_ri_gpw_compute_en_ener 1040 7.0 5.686 5.745 5.686 5.745 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.526 3.541 5.400 5.416 grid_integrate_task_list 1338 9.0 5.374 5.379 5.374 5.379 qs_scf_new_mos 10 5.0 0.000 0.000 4.681 4.687 multiply_cannon_multrec 2676 11.0 2.064 2.256 4.319 4.534 fft_wrap_pw1pw2_20 10647 11.4 0.024 0.025 4.391 4.427 mp_sendrecv_dm3 442 8.0 3.946 4.000 3.946 4.000 pw_gpu_r3dc1d_3d 13282 12.2 3.737 3.796 3.737 3.796 eigensolver 11 5.8 0.002 0.002 3.279 3.281 potential_pw2rs 2666 10.0 0.108 0.109 2.816 2.848 pw_gpu_c1dr3d_3d 13280 12.7 2.750 2.773 2.750 2.773 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.584 2.585 cp_fm_diag_elpa_base 11 7.8 2.491 2.512 2.583 2.583 collocate_single_gaussian 1328 10.0 0.103 0.105 2.391 2.419 fft_wrap_pw1pw2_10 15957 11.5 0.022 0.022 2.401 2.402 replicate_iaK_2intgroup 1 6.0 2.247 2.249 2.389 2.393 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.005 0.005 2.297 2.332 copy_dbcsr_to_fm 1351 8.0 0.036 0.037 2.320 2.325 fill_local_i_aL 884 7.5 2.226 2.241 2.226 2.241 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=107.462, 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=57.702000000000005, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=16.479, 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=12.97, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=9.251, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="mp2_ri_gpw_compute_en_ener", label="mp2_ri_gpw_compute_en_ener", y=5.686, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.374, 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 0.080 0.082 213.608 213.608 qs_energies 1 2.0 0.000 0.000 212.414 212.414 scf_env_do_scf 1 3.0 0.000 0.000 198.131 198.132 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 198.131 198.131 qs_ks_update_qs_env 15 5.0 0.000 0.000 107.755 107.792 rebuild_ks_matrix 15 6.0 0.000 0.000 107.535 107.573 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 107.535 107.573 qs_vxc_create 15 8.0 0.110 0.115 64.203 64.211 qs_scf_new_mos 15 5.0 0.001 0.001 57.890 57.930 fft_wrap_pw1pw2 1086 10.0 0.028 0.028 56.329 56.517 calculate_dispersion_nonloc 15 9.0 11.546 11.607 55.140 55.140 eigensolver 15 6.0 0.002 0.003 47.430 47.521 sum_up_and_integrate 15 8.0 0.001 0.001 41.791 41.834 integrate_v_rspace 15 9.0 0.048 0.048 41.765 41.808 grid_integrate_task_list 15 10.0 33.866 33.904 33.866 33.904 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.823 29.823 calculate_rho_elec 16 6.0 0.193 0.193 29.823 29.823 fft_wrap_pw1pw2_150 765 11.0 0.005 0.005 28.932 29.115 pw_gpu_c1dr3d_3d_ps 585 12.1 5.855 5.882 29.034 29.114 cp_fm_diag_elpa 15 7.0 0.000 0.000 28.936 28.941 cp_fm_diag_elpa_base 15 8.0 27.064 27.632 28.930 28.931 pw_gpu_r3dc1d_3d_ps 501 11.9 5.781 5.994 27.259 27.368 grid_collocate_task_list 16 7.0 17.297 17.315 17.297 17.315 cp_fm_cholesky_restore 45 7.0 16.512 17.237 16.512 17.237 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 14.237 14.318 density_rs2pw 16 7.0 0.002 0.002 12.316 12.321 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.774 10.774 mp_alltoall_z22v 1086 14.0 10.028 10.330 10.028 10.330 vdW_energy 15 10.0 10.173 10.181 10.173 10.181 pw_gpu_ffc 585 13.1 9.569 9.670 9.569 9.670 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 9.344 9.412 pw_gpu_cff 501 12.9 8.961 8.995 8.961 8.995 xc_vxc_pw_create 15 9.0 0.194 0.195 8.953 8.956 potential_pw2rs 15 10.0 0.007 0.007 7.850 7.856 copy_dbcsr_to_fm 16 5.9 0.001 0.001 7.163 7.198 pw_gpu_sf 585 13.1 7.140 7.148 7.140 7.148 pw_gpu_fg 501 12.9 6.953 6.967 6.953 6.967 x_to_yz 585 13.1 1.041 1.043 6.434 6.436 dbcsr_complete_redistribute 46 8.3 1.844 1.898 6.203 6.286 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.943 5.944 yz_to_x 501 12.9 0.869 0.871 5.505 5.808 build_core_ppnl 1 5.0 5.264 5.344 5.264 5.344 xc_pw_derive 90 11.0 0.001 0.001 5.197 5.214 xc_rho_set_and_dset_create 15 10.0 0.136 0.137 5.202 5.204 cp_fm_uplo_to_full 30 8.0 3.845 5.041 3.845 5.041 gspace_mixing 14 5.0 0.142 0.143 4.318 4.318 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=213.608, 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=107.32300000000001, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.866, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=27.064, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.297, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=16.512, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=11.546, 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 2.095 2.118 174.639 174.639 qs_energies 1 2.0 0.000 0.000 172.441 172.442 ls_scf 1 3.0 0.000 0.000 164.897 164.899 ls_scf_main 1 4.0 0.001 0.001 152.619 152.625 density_matrix_trs4 5 5.0 0.004 0.004 121.230 121.284 dbcsr_multiply_generic 95 6.2 0.175 0.176 105.260 105.320 multiply_cannon 95 7.2 2.631 2.667 73.976 74.032 multiply_cannon_loop 95 8.2 0.183 0.184 61.812 61.918 multiply_cannon_multrec 190 9.2 47.584 47.641 53.222 53.279 ls_scf_dm_to_ks 5 5.0 0.000 0.000 29.320 29.364 make_m2s 190 7.2 0.016 0.016 26.139 26.164 make_images 190 8.2 5.767 5.910 25.541 25.567 matrix_ls_to_qs 5 6.0 0.000 0.000 19.617 19.989 dbcsr_complete_redistribute 11 7.5 12.080 12.547 16.790 17.257 matrix_decluster 5 7.0 0.000 0.000 15.327 15.770 arnoldi_extremal 6 6.2 0.000 0.000 12.309 12.310 arnoldi_normal_ev 6 7.2 0.005 0.005 12.309 12.310 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.820 12.142 build_subspace 12 8.2 0.034 0.034 12.058 12.059 rebuild_ks_matrix 6 7.2 0.000 0.000 11.218 11.222 build_dftb_ks_matrix 6 8.2 0.001 0.001 11.218 11.222 make_images_data 190 9.2 0.007 0.007 10.947 11.096 dbcsr_matrix_vector_mult 310 9.0 0.080 0.080 10.867 10.965 build_dftb_coulomb 6 9.2 0.881 0.887 10.905 10.909 hybrid_alltoall_any 201 10.0 6.971 6.973 10.525 10.670 ls_scf_init_scf 1 4.0 0.000 0.000 10.468 10.475 dbcsr_matrix_vector_mult_local 310 10.0 10.354 10.452 10.358 10.456 tb_ewald_overlap 6 10.2 9.537 9.746 9.537 9.746 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.310 8.314 calculate_norms 380 9.2 8.078 8.242 8.078 8.242 dbcsr_finalize 277 7.6 0.097 0.102 7.976 8.091 matrix_sqrt_Newton_Schulz 1 6.0 0.001 0.001 7.527 7.527 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.481 7.483 dbcsr_merge_all 247 8.6 1.563 1.657 7.337 7.464 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.885 6.892 build_neighbor_lists_sab_tbe 1 5.0 6.685 6.693 6.685 6.693 setup_rec_index_2d 190 8.2 5.510 5.542 5.510 5.542 dbcsr_copy 443 8.0 0.951 0.960 5.254 5.318 dbcsr_dot 66 6.3 4.049 4.049 4.597 5.073 dbcsr_special_finalize 285 9.2 0.006 0.006 5.004 5.009 dbcsr_sort_indices 643 10.1 4.834 4.838 4.834 4.838 dbcsr_add_d 130 6.0 0.001 0.001 4.580 4.684 dbcsr_add_anytype 130 7.0 1.940 1.942 4.579 4.683 dbcsr_mm_accdrv_process 8119 10.0 0.548 0.552 4.558 4.573 dbcsr_copy_into_existing 5 8.0 4.290 4.362 4.290 4.363 dbcsr_mm_accdrv_process_sort 8119 11.0 4.011 4.021 4.011 4.021 mp_waitall_1 2666 10.6 3.837 3.981 3.837 3.981 dbcsr_data_new 3509 9.3 3.845 3.857 3.845 3.857 tree_to_linear_d 11 10.5 3.730 3.732 3.730 3.732 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=174.639, 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=87.006, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=47.584, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=12.08, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=10.354, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.537, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=8.078, yerr=0.0 Running dbcsr.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/dbcsr_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.004 0.006 52.230 52.230 lib_test 1 2.0 0.000 0.000 52.223 52.223 dbcsr_run_tests 3 3.0 0.000 0.001 52.222 52.222 test_multiplies_multiproc 3 4.0 0.001 0.001 40.424 40.457 dbcsr_multiply_generic 9 5.0 0.002 0.002 31.352 31.355 multiply_cannon 9 6.0 0.200 0.377 20.651 21.243 multiply_cannon_loop 9 7.0 0.003 0.003 19.122 19.595 multiply_cannon_multrec 18 8.0 10.327 10.777 17.985 18.457 dbcsr_make_random_matrix 9 4.0 8.231 8.251 11.653 11.685 dbcsr_finalize 27 5.7 0.001 0.001 7.835 7.858 dbcsr_merge_all 18 6.5 3.911 3.922 7.719 7.745 dbcsr_mm_accdrv_process 8199 9.0 1.220 1.273 7.449 7.471 dbcsr_redistribute 9 5.0 3.773 3.776 6.318 6.319 make_m2s 18 6.0 0.001 0.001 5.367 5.372 make_images 18 7.0 0.391 0.398 5.329 5.333 dbcsr_mm_accdrv_process_sort 8199 10.0 5.065 5.083 5.065 5.083 make_images_data 18 8.0 0.001 0.001 3.138 3.138 hybrid_alltoall_any 18 9.0 2.584 2.591 3.082 3.083 mp_alltoall_d11v 27 6.0 2.254 2.254 2.254 2.254 tree_to_linear_d 9 7.0 1.952 1.970 1.952 1.970 dbcsr_data_copy_aa2 18 7.5 1.705 1.709 1.705 1.709 dbcsr_data_release 507 7.7 1.539 1.541 1.539 1.541 mp_sum_l 61 4.9 0.648 1.256 0.648 1.256 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.648 1.256 jit_kernel_multiply 6 10.0 1.165 1.214 1.165 1.214 dbcsr_data_new 354 7.4 1.048 1.172 1.048 1.172 dbcsr_checksum 6 5.0 1.072 1.077 1.087 1.087 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=52.23, 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=20.922999999999995, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=10.327, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=8.231, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=5.065, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.911, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.773, 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 0.048 0.049 218.830 218.830 qs_mol_dyn_low 1 2.0 0.004 0.005 217.100 217.139 qs_forces 6 3.8 0.001 0.001 132.134 132.134 qs_energies 6 4.8 0.001 0.001 124.535 124.535 scf_env_do_scf 6 5.8 0.000 0.001 117.418 117.418 scf_env_do_scf_inner_loop 113 6.2 0.006 0.008 109.937 109.937 velocity_verlet 5 3.0 0.003 0.004 106.832 106.885 rebuild_ks_matrix 119 8.1 0.001 0.001 90.518 90.520 qs_ks_build_kohn_sham_matrix 119 9.1 0.023 0.023 90.517 90.520 qs_ks_update_qs_env 119 7.3 0.001 0.002 85.429 85.431 fft_wrap_pw1pw2 2059 12.4 0.045 0.046 71.122 71.148 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 68.093 68.108 qs_vxc_create 119 10.1 0.002 0.002 57.158 57.161 xc_vxc_pw_create 119 11.1 1.626 1.636 57.156 57.159 qmmm_el_coupling 6 3.8 0.000 0.000 45.845 45.847 qmmm_elec_with_gaussian 6 4.8 0.023 0.023 45.839 45.841 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 44.226 44.399 xc_pw_derive 714 13.1 0.011 0.011 39.661 39.709 qmmm_elec_gaussian_low_G 6 6.8 39.064 39.239 39.064 39.239 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.606 10.667 38.135 38.148 qmmm_forces 6 3.8 0.001 0.001 36.397 36.397 qmmm_forces_with_gaussian 6 4.8 0.022 0.023 35.677 35.831 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 34.170 34.329 pw_gpu_r3dc1d_3d_ps 964 14.0 9.614 9.677 32.930 32.969 qmmm_forces_gaussian_low_G 6 6.8 28.665 28.856 28.665 28.856 xc_rho_set_and_dset_create 119 12.1 2.569 2.596 28.615 28.689 xc_pw_divergence 119 12.1 0.007 0.007 26.520 26.585 qs_rho_update_rho_low 119 7.3 0.001 0.001 24.115 24.359 calculate_rho_elec 119 8.3 1.197 1.201 24.114 24.358 mp_alltoall_z22v 2059 16.4 18.463 18.749 18.463 18.749 density_rs2pw 119 9.3 0.009 0.009 17.718 17.951 sum_up_and_integrate 119 10.1 0.005 0.005 16.590 16.593 integrate_v_rspace 119 11.1 0.024 0.024 16.398 16.401 x_to_yz 1095 15.8 2.269 2.288 12.296 12.441 dbcsr_multiply_generic 2598 12.3 0.111 0.113 11.753 11.953 potential_pw2rs 119 12.1 0.035 0.035 10.665 10.666 yz_to_x 964 15.0 1.773 1.780 10.209 10.338 multiply_cannon 2598 13.3 0.251 0.255 10.008 10.301 multiply_cannon_loop 2598 14.3 0.289 0.295 9.459 9.750 qs_ks_ddapc 119 10.1 0.003 0.003 9.539 9.552 pw_gpu_sf 1095 15.8 8.584 8.611 8.584 8.611 pw_gpu_fg 964 15.0 8.094 8.168 8.094 8.168 init_scf_loop 6 6.8 0.000 0.000 7.477 7.477 qs_scf_new_mos 113 7.2 0.001 0.001 7.324 7.327 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.323 7.326 ot_scf_mini 113 9.2 0.002 0.002 7.024 7.026 multiply_cannon_multrec 5196 15.3 3.231 3.233 6.989 7.004 pw_gpu_ffc 1095 15.8 6.630 6.700 6.630 6.700 grid_integrate_task_list 119 12.1 5.709 5.714 5.709 5.714 xc_functional_eval 238 13.1 0.003 0.003 5.618 5.651 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.505 5.537 qmmm_forces_with_gaussian_LG 6 7.8 5.505 5.537 5.505 5.537 grid_collocate_task_list 119 9.3 5.164 5.181 5.164 5.181 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 5.162 5.163 qmmm_elec_with_gaussian_LG 6 7.8 5.162 5.163 5.162 5.163 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.122 5.122 pw_gpu_cff 964 15.0 4.942 4.987 4.942 4.987 ot_mini 113 10.2 0.001 0.001 4.894 4.897 init_scf_run 6 5.8 0.000 0.000 4.806 4.806 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.806 4.806 pw_poisson_solve 125 9.9 0.004 0.004 4.765 4.782 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=218.83, 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=112.418, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=39.064, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=28.665, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.463, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.606, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.614, yerr=0.0 Summary: Performance test took 43 minutes. Status: OK ---> Removed intermediate container 5862765dd702 ---> d3dcdd9dd18b Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 0a8edee7da69 ---> Removed intermediate container 0a8edee7da69 ---> 79df18691a95 Step 47/47 : ENTRYPOINT [] ---> Running in 58773f53be2f ---> Removed intermediate container 58773f53be2f ---> 41f32cc439ef [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 41f32cc439ef Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-perf-cuda-volta:master Pushing new image... done. #################### Running Image cp2k-perf-cuda-volta #################### Uploading artifacts... done EndDate: 2026-08-14 07:13:55+00:00