StartDate: 2026-08-12 06:06:46+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 993c3ebc0744acfa85afdbd3d9c26f63871b8b2c CommitTime: 2026-08-12 07:54:13 +0200 CommitAuthor: Dynamics of Condensed Matter CommitSubject: Avoid computing all virtuals for Cartesian MO output (#5716) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=993c3ebc0744acfa85afdbd3d9c26f63871b8b2c 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 424.9MB Step 1/47 : FROM nvidia/cuda:12.9.1-devel-ubuntu24.04 12.9.1-devel-ubuntu24.04: Pulling from nvidia/cuda 32f112e3802c: Pulling fs layer 644e9b203583: Pulling fs layer 02559cd4bc8d: Pulling fs layer 2cd52cbb1ebe: Pulling fs layer 6e8af4fd0a07: Pulling fs layer 15a17189b2df: Pulling fs layer 02cb0e091e33: Pulling fs layer 9c3d619183d2: Pulling fs layer 7f7602a82106: Pulling fs layer 5a2aba542b08: Pulling fs layer 6cb9b761b877: Pulling fs layer 15a17189b2df: Waiting 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 2cd52cbb1ebe: Waiting 6e8af4fd0a07: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Download complete 7f7602a82106: Verifying Checksum 7f7602a82106: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: Verifying Checksum 15a17189b2df: Download complete 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/47 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/47 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/47 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/47 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/47 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/47 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> ae920e0abda3 Step 8/47 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 94839a704e2d Step 9/47 : RUN mkdir scripts ---> Using cache ---> 433a8b0a0499 Step 10/47 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./scripts/ ---> Using cache ---> da60dbc45fc4 Step 11/47 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 49999c876b23 Step 12/47 : RUN ./install_cp2k_toolchain.sh --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --with-libgint=install --with-sirius=install --gpu-ver=V100 --dry-run ---> Using cache ---> 0e84855041d7 Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 7511592aadf5 Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 47a8c9244a17 Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> d924091bbd1f Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 3daa2c67d372 Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 735e8539abf8 Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> ce67811fa729 Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> eb9eae86c925 Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> dbf035bfbafe Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 7a2d3bd229b2 Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> 0a82d2ce1c8a Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 2709fd5d831d Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> df03e25206f8 Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> f21ce759fca0 Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> e2b160c1736e Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> ac5b8c19e1c4 Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> 3a211d6dceb9 Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> 09d4aec99c87 Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 43b61cd52f52 Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> 597abe219f62 Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> 76f5f496d9e4 Step 33/47 : WORKDIR /opt/cp2k ---> Using cache ---> 7579ab448957 Step 34/47 : COPY ./src ./src ---> 51058f2298af Step 35/47 : COPY ./data ./data ---> 36d8e2fda20e Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> 31c760333abb Step 37/47 : COPY ./cmake ./cmake ---> 576a24cac115 Step 38/47 : COPY ./CMakeLists.txt . ---> 9856374211c2 Step 39/47 : COPY ./CMakePresets.json . ---> b021a88f763a Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 0aeb9a8fd26d Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 1834ffabc927 ==================== 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 -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE -- Found MPI: TRUE (found version "5.0") found components: CXX C Fortran -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: CXX C Fortran -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS) -- 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 -- 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 (15.1s) -- Generating done (0.6s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 1834ffabc927 ---> f80fe7e9696f Step 42/47 : COPY ./benchmarks ./benchmarks ---> a77e031f5c3a Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> 6b5eda967a80 Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 7bea6a288396 Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in ed5b99f7ea58 ============== 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 0.029 0.029 105.346 105.346 qs_mol_dyn_low 1 2.0 0.005 0.005 104.889 104.892 qs_forces 11 3.9 0.002 0.002 104.835 104.835 qs_energies 11 4.9 0.001 0.001 92.897 92.899 scf_env_do_scf 11 5.9 0.001 0.001 76.664 76.664 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 65.272 65.273 velocity_verlet 10 3.0 0.002 0.002 65.154 65.173 rebuild_ks_matrix 119 8.3 0.001 0.001 27.959 27.960 qs_ks_build_kohn_sham_matrix 119 9.3 0.023 0.023 27.958 27.959 dbcsr_multiply_generic 2286 12.5 0.161 0.161 26.814 26.850 qs_ks_update_qs_env 119 7.6 0.001 0.001 25.970 25.972 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.471 22.492 calculate_rho_elec 119 8.7 0.937 0.942 22.470 22.491 qs_scf_new_mos 108 7.5 0.001 0.001 21.999 22.016 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.998 22.015 ot_scf_mini 108 9.5 0.003 0.003 19.937 19.937 fft_wrap_pw1pw2 1201 11.6 0.023 0.023 17.142 17.169 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.741 14.754 sum_up_and_integrate 119 10.3 0.005 0.005 14.634 14.691 integrate_v_rspace 119 11.3 0.369 0.371 14.529 14.586 multiply_cannon 2286 13.5 0.362 0.362 13.397 13.428 multiply_cannon_loop 2286 14.5 0.287 0.289 12.185 12.218 make_m2s 4572 13.5 0.048 0.049 11.673 11.673 ot_mini 108 10.5 0.001 0.001 11.565 11.567 make_images 4572 14.5 1.227 1.252 11.481 11.481 density_rs2pw 119 9.7 0.009 0.009 11.262 11.358 init_scf_loop 11 6.9 0.000 0.001 11.306 11.306 grid_collocate_task_list 119 9.7 10.247 10.319 10.247 10.319 pw_gpu_r3dc1d_3d_ps 606 13.1 2.444 2.448 8.779 8.782 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.583 8.759 pw_gpu_c1dr3d_3d_ps 595 14.2 2.305 2.315 8.333 8.363 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.327 8.327 prepare_preconditioner 11 7.9 0.000 0.000 7.848 7.849 make_preconditioner 11 8.9 0.000 0.000 7.848 7.849 grid_integrate_task_list 119 12.3 7.518 7.573 7.518 7.573 init_scf_run 11 5.9 0.000 0.000 7.217 7.218 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.217 7.217 qs_ot_get_derivative 108 11.5 0.002 0.002 7.057 7.059 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.657 6.928 hybrid_alltoall_any 4725 16.4 4.997 5.011 6.910 6.917 make_images_data 4572 15.5 0.061 0.061 6.785 6.815 multiply_cannon_multrec 4572 15.5 2.077 2.080 6.635 6.647 potential_pw2rs 119 12.3 0.039 0.039 6.641 6.642 build_core_ppl_forces 11 5.9 4.400 4.541 4.400 4.541 ot_diis_step 108 11.5 0.006 0.006 4.484 4.484 mp_alltoall_z22v 1201 15.6 4.461 4.467 4.461 4.467 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.262 4.327 wfi_extrapolate 11 7.9 0.001 0.001 4.184 4.184 dbcsr_mm_accdrv_process 9594 16.2 0.838 0.990 4.157 4.159 mp_waitall_1 64495 16.9 3.946 3.987 3.946 3.987 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.876 3.877 apply_single 119 13.6 0.001 0.001 3.876 3.876 dbcsr_complete_redistribute 329 12.2 1.299 1.314 3.479 3.756 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.662 3.676 calculate_dm_sparse 119 9.5 0.001 0.001 3.598 3.615 qs_ot_get_p 119 10.4 0.001 0.002 3.535 3.538 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.171 3.172 multiply_cannon_sync_h2d 4572 15.5 2.991 3.004 2.991 3.004 transfer_rs2pw 487 10.6 0.009 0.009 2.827 2.990 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.884 2.885 jit_kernel_multiply 12 15.7 2.665 2.807 2.665 2.807 qs_create_task_list 11 7.9 0.000 0.000 2.740 2.795 generate_qs_task_list 11 8.9 1.280 1.296 2.740 2.795 pw_poisson_solve 119 10.3 0.003 0.003 2.773 2.776 yz_to_x 606 14.1 0.477 0.481 2.745 2.753 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.709 2.720 x_to_yz 595 15.2 0.511 0.511 2.704 2.707 calculate_first_density_matrix 1 7.0 0.000 0.000 2.547 2.548 transfer_rs2pw_140 130 11.5 1.679 1.690 2.365 2.539 cp_fm_cholesky_invert 11 10.9 2.516 2.516 2.516 2.516 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.449 2.450 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.328 2.329 qs_ot_p2m_diag 50 11.0 0.094 0.096 2.292 2.294 build_core_ppl 11 7.9 2.212 2.261 2.212 2.261 dbcsr_special_finalize 6858 15.5 0.043 0.044 2.173 2.190 pw_gpu_fg 606 14.1 2.168 2.184 2.168 2.184 transfer_dbcsr_to_fm 11 10.9 0.002 0.002 2.097 2.109 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=105.346, 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=73.723, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.247, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.518, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.997, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.461, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.4, yerr=0.0 Running H2O-64_nonortho.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_nonortho_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.029 96.762 96.762 qs_mol_dyn_low 1 2.0 0.005 0.005 96.267 96.270 qs_forces 11 3.9 0.002 0.002 96.216 96.216 qs_energies 11 4.9 0.001 0.001 84.288 84.289 scf_env_do_scf 11 5.9 0.001 0.001 67.307 67.307 velocity_verlet 10 3.0 0.002 0.002 60.813 60.832 scf_env_do_scf_inner_loop 96 6.5 0.006 0.008 55.850 55.850 rebuild_ks_matrix 107 8.3 0.001 0.001 25.610 25.613 qs_ks_build_kohn_sham_matrix 107 9.3 0.020 0.020 25.609 25.612 dbcsr_multiply_generic 1966 12.4 0.141 0.143 24.169 24.171 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.488 23.492 qs_scf_new_mos 96 7.5 0.001 0.001 19.323 19.328 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.322 19.327 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.966 17.987 calculate_rho_elec 107 8.7 0.844 0.851 17.965 17.986 ot_scf_mini 96 9.5 0.003 0.003 17.513 17.514 fft_wrap_pw1pw2 1081 11.6 0.021 0.021 15.488 15.504 sum_up_and_integrate 107 10.3 0.004 0.004 13.629 13.644 integrate_v_rspace 107 11.3 0.335 0.337 13.534 13.551 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.302 13.344 multiply_cannon 1966 13.4 0.316 0.321 12.268 12.284 init_scf_loop 11 6.9 0.000 0.000 11.372 11.373 multiply_cannon_loop 1966 14.4 0.248 0.249 11.272 11.299 make_m2s 3932 13.4 0.042 0.043 10.351 10.363 density_rs2pw 107 9.7 0.008 0.008 10.161 10.290 ot_mini 96 10.5 0.001 0.001 10.244 10.246 make_images 3932 14.4 1.111 1.114 10.181 10.191 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 9.281 9.281 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.592 8.728 pw_gpu_r3dc1d_3d_ps 546 13.1 2.194 2.211 7.955 7.976 prepare_preconditioner 11 7.9 0.000 0.000 7.944 7.951 make_preconditioner 11 8.9 0.000 0.000 7.944 7.951 pw_gpu_c1dr3d_3d_ps 535 14.2 2.072 2.091 7.506 7.510 grid_integrate_task_list 107 12.3 7.211 7.229 7.211 7.229 grid_collocate_task_list 107 9.7 6.935 7.036 6.935 7.036 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.759 7.026 init_scf_run 11 5.9 0.000 0.000 7.020 7.021 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.020 7.020 multiply_cannon_multrec 3932 15.4 1.816 1.826 6.290 6.358 qs_ot_get_derivative 96 11.5 0.002 0.002 6.332 6.335 hybrid_alltoall_any 4079 16.3 4.457 4.482 6.124 6.143 make_images_data 3932 15.4 0.054 0.055 5.983 5.991 potential_pw2rs 107 12.3 0.034 0.035 5.988 5.989 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.608 4.756 build_core_ppl_forces 11 5.9 4.378 4.492 4.378 4.492 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.259 4.317 dbcsr_mm_accdrv_process 8450 16.1 0.465 0.626 4.115 4.194 mp_alltoall_z22v 1081 15.6 4.008 4.095 4.008 4.095 wfi_extrapolate 11 7.9 0.001 0.001 3.906 3.906 dbcsr_complete_redistribute 317 12.2 1.293 1.343 3.622 3.897 ot_diis_step 96 11.5 0.005 0.005 3.891 3.891 qs_create_task_list 11 7.9 0.000 0.000 3.710 3.800 generate_qs_task_list 11 8.9 1.587 1.593 3.710 3.799 mp_waitall_1 55487 16.8 3.434 3.577 3.434 3.577 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.433 3.436 apply_single 107 13.6 0.001 0.001 3.433 3.436 calculate_dm_sparse 107 9.5 0.001 0.001 3.350 3.356 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.193 3.193 jit_kernel_multiply 13 15.9 3.064 3.152 3.064 3.152 qs_ot_get_p 107 10.4 0.001 0.001 3.091 3.097 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.917 2.920 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.846 2.879 transfer_rs2pw 439 10.6 0.008 0.008 2.566 2.746 multiply_cannon_sync_h2d 3932 15.4 2.717 2.737 2.717 2.737 calculate_first_density_matrix 1 7.0 0.000 0.000 2.644 2.644 yz_to_x 546 14.1 0.427 0.430 2.467 2.506 pw_poisson_solve 107 10.3 0.003 0.003 2.503 2.504 cp_fm_cholesky_invert 11 10.9 2.498 2.498 2.498 2.498 x_to_yz 535 15.2 0.457 0.460 2.425 2.468 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.369 2.370 transfer_rs2pw_140 118 11.5 1.512 1.544 2.149 2.344 transfer_dbcsr_to_fm 11 10.9 0.002 0.002 2.245 2.277 build_core_ppl 11 7.9 2.201 2.255 2.201 2.255 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.119 2.121 build_kinetic_matrix_low 22 6.9 1.984 1.990 2.088 2.094 build_overlap_matrix_low 22 6.9 1.948 1.954 2.045 2.050 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.781 2.047 qs_ot_p2m_diag 44 11.0 0.083 0.086 2.022 2.026 pw_gpu_fg 546 14.1 1.989 2.021 1.989 2.021 dbcsr_special_finalize 5898 15.4 0.038 0.039 1.954 1.955 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=96.762, 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=69.773, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.211, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.935, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.457, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.378, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.008, 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 0.048 249.538 249.538 qs_mol_dyn_low 1 2.0 0.005 0.005 248.759 248.762 qs_forces 11 3.9 0.002 0.002 248.704 248.704 qs_energies 11 4.9 0.001 0.001 215.348 215.349 velocity_verlet 10 3.0 0.002 0.002 196.182 196.202 scf_env_do_scf 11 5.9 0.001 0.002 193.505 193.506 scf_env_do_scf_inner_loop 106 6.8 0.007 0.010 168.665 168.665 rebuild_ks_matrix 117 8.5 0.001 0.001 128.004 128.010 qs_ks_build_kohn_sham_matrix 117 9.5 0.022 0.023 128.003 128.009 qs_ks_update_qs_env 120 7.8 0.001 0.001 113.996 114.006 fft_wrap_pw1pw2 2000 12.9 0.046 0.047 71.222 71.297 qs_vxc_create 117 10.5 0.003 0.003 68.387 68.394 xc_vxc_pw_create 117 11.5 1.569 1.574 68.385 68.391 fft_wrap_pw1pw2_200 1298 14.3 0.009 0.009 67.513 67.520 qs_rho_update_rho_low 117 7.9 0.001 0.001 62.143 62.150 calculate_rho_elec 117 8.9 1.322 1.323 62.142 62.149 sum_up_and_integrate 117 10.5 0.005 0.005 45.059 45.129 integrate_v_rspace 117 11.5 0.222 0.223 44.865 44.936 grid_collocate_task_list 117 9.9 41.838 41.992 41.838 41.992 xc_rho_set_and_dset_create 117 12.5 0.953 0.956 40.163 40.243 xc_pw_derive 702 13.5 0.010 0.010 39.454 39.475 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.847 10.855 37.948 38.007 grid_integrate_task_list 117 12.5 33.205 33.280 33.205 33.280 pw_gpu_r3dc1d_3d_ps 947 14.5 9.941 9.983 33.216 33.230 xc_pw_divergence 117 12.5 0.006 0.006 26.230 26.300 init_scf_loop 14 6.8 0.001 0.001 24.772 24.772 mp_alltoall_z22v 2000 16.9 19.468 19.653 19.468 19.653 density_rs2pw 117 9.9 0.009 0.009 18.947 19.092 xc_functional_eval 117 13.5 0.002 0.002 18.733 18.807 pbe_lda_eval 117 14.5 18.731 18.806 18.731 18.806 dbcsr_multiply_generic 2035 12.5 0.148 0.149 18.686 18.754 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 18.266 18.475 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.872 14.873 qs_scf_new_mos 106 7.8 0.001 0.001 13.811 13.817 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.810 13.816 x_to_yz 1053 16.2 2.499 2.499 12.701 12.724 ot_scf_mini 106 9.8 0.003 0.003 12.372 12.378 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 12.156 12.156 potential_pw2rs 117 12.5 0.060 0.061 11.438 11.444 yz_to_x 947 15.5 1.809 1.817 11.074 11.229 build_core_ppl_forces 11 5.9 9.338 9.504 9.338 9.504 multiply_cannon 2035 13.5 0.322 0.326 9.360 9.383 init_scf_run 11 5.9 0.000 0.000 9.181 9.182 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.181 9.181 prepare_preconditioner 14 7.8 0.000 0.000 8.918 8.920 make_preconditioner 14 8.8 0.000 0.000 8.918 8.920 pw_gpu_sf 1053 16.2 8.423 8.446 8.423 8.446 multiply_cannon_loop 2035 14.5 0.248 0.250 8.292 8.313 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.827 7.880 make_m2s 4070 13.5 0.046 0.046 7.796 7.804 pw_gpu_fg 947 15.5 7.568 7.688 7.568 7.688 make_images 4070 14.5 1.058 1.067 7.605 7.613 ot_mini 106 10.8 0.001 0.001 7.518 7.524 wfi_extrapolate 11 7.9 0.002 0.002 7.106 7.106 pw_gpu_ffc 1053 16.2 5.958 5.963 5.958 5.963 build_kinetic_matrix_low 22 6.9 5.693 5.694 5.785 5.786 build_overlap_matrix_low 22 6.9 5.565 5.588 5.649 5.671 pw_poisson_solve 117 10.5 0.003 0.003 4.819 4.835 transfer_rs2pw 479 10.8 0.009 0.009 4.552 4.764 qs_ot_get_derivative 106 11.8 0.002 0.002 4.643 4.650 pw_gpu_cff 947 15.5 4.568 4.588 4.568 4.588 make_full_single_inverse 14 9.8 0.002 0.002 4.483 4.484 multiply_cannon_multrec 4070 15.5 1.765 1.765 4.426 4.431 make_images_data 4070 15.5 0.055 0.056 4.067 4.090 pw_derive 1053 13.8 4.056 4.078 4.056 4.078 hybrid_alltoall_any 4213 16.4 2.825 2.825 4.052 4.073 transfer_rs2pw_200 128 11.7 2.731 2.777 3.798 4.018 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.937 3.995 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.628 3.781 build_core_ppl 11 7.9 3.557 3.617 3.557 3.617 mp_waitall_1 57459 16.9 3.516 3.525 3.516 3.525 transfer_pw2rs 479 13.4 0.006 0.006 3.171 3.173 ot_diis_step 106 11.8 0.005 0.005 2.853 2.853 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.840 2.840 dbcsr_sym_matrix_vector_mult 1269 12.5 0.038 0.038 2.802 2.802 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.675 2.724 pw_copy 1755 13.0 2.703 2.711 2.703 2.711 gev_build_subspace 23 11.5 0.011 0.011 2.626 2.627 qs_create_task_list 11 7.9 0.000 0.000 2.574 2.581 generate_qs_task_list 11 8.9 1.468 1.469 2.573 2.581 transfer_pw2rs_200 128 14.1 1.627 1.637 2.537 2.537 dbcsr_complete_redistribute 323 11.8 0.946 0.991 2.275 2.486 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.419 2.430 2.425 2.437 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.421 2.425 apply_single 120 13.8 0.001 0.001 2.420 2.424 dbcsr_mm_accdrv_process 9388 16.2 0.756 0.871 2.388 2.390 calculate_dm_sparse 117 9.7 0.001 0.001 2.180 2.181 pw_poisson_set 118 11.5 0.005 0.005 2.136 2.151 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.053 2.060 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 2.015 2.018 pw_integral_ab_c1d_c1d_gs 117 11.5 1.896 1.900 1.922 1.928 multiply_cannon_sync_h2d 4070 15.5 1.740 1.755 1.740 1.755 qs_ot_get_p 120 10.5 0.001 0.001 1.724 1.730 pw_axpy 1170 12.0 1.585 1.590 1.585 1.590 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.503 1.569 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.391 1.549 dbcsr_special_finalize 6105 15.5 0.036 0.036 1.536 1.542 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.507 1.508 mp_sendrecv_dv 479 12.8 1.306 1.471 1.306 1.471 dbcsr_merge_single_wm 4070 16.5 0.138 0.139 1.418 1.424 cp_fm_cholesky_invert 14 10.8 1.405 1.405 1.405 1.405 dbcsr_dot 1125 12.2 1.271 1.305 1.359 1.362 calculate_rho_core 11 7.9 0.174 0.174 1.311 1.362 multiply_cannon_metrocomm1 4070 15.5 0.013 0.013 1.284 1.303 calculate_first_density_matrix 1 7.0 0.000 0.000 1.234 1.235 jit_kernel_multiply 12 15.0 1.091 1.204 1.091 1.204 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 0.991 1.051 dbcsr_sort_data 4070 17.5 0.991 0.995 0.991 0.995 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.986 0.987 dbcsr_finalize 4628 13.9 0.064 0.064 0.929 0.983 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.806 0.961 dbcsr_merge_all 4098 15.1 0.186 0.186 0.816 0.869 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.863 0.866 calculate_ptrace_kp 234 9.5 0.001 0.001 0.863 0.865 build_core_ppnl_forces 11 5.9 0.836 0.856 0.836 0.856 dbcsr_copy 7812 13.3 0.202 0.203 0.826 0.834 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.831 0.831 mp_alltoall_d11v 1899 13.8 0.817 0.830 0.817 0.830 cp_fm_cholesky_decompose 28 10.5 0.753 0.813 0.753 0.813 qs_ot_p2m_diag 19 11.0 0.039 0.039 0.806 0.806 grid_create_task_list 11 9.9 0.768 0.784 0.768 0.784 mp_sum_d 3821 11.6 0.511 0.773 0.511 0.773 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.721 0.740 qs_init_subsys 1 2.0 0.001 0.001 0.692 0.692 qs_env_setup 1 3.0 0.000 0.000 0.683 0.684 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.683 0.684 pw_env_rebuild 1 5.0 0.000 0.000 0.683 0.684 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.678 0.678 make_images_pack 4070 15.5 0.658 0.659 0.673 0.673 cp_fm_uplo_to_full 47 13.4 0.511 0.670 0.511 0.670 pw_grid_setup 4 6.0 0.000 0.000 0.655 0.656 pw_grid_setup_internal 4 7.0 0.007 0.007 0.643 0.644 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.642 0.642 cp_fm_diag_elpa_base 19 14.0 0.631 0.634 0.642 0.642 transfer_rs2pw_70 117 11.9 0.398 0.400 0.585 0.592 make_basis_sm 14 9.3 0.001 0.001 0.575 0.576 dbcsr_copy_into_existing 22 7.9 0.568 0.574 0.568 0.574 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.554 0.554 dbcsr_mm_accdrv_process_sort 9388 17.2 0.542 0.547 0.542 0.547 acc_transpose_blocks 4070 15.5 0.025 0.025 0.541 0.546 pw_zero 585 13.0 0.533 0.538 0.533 0.538 pw_grid_sort 4 8.0 0.382 0.385 0.517 0.519 transfer_pw2rs_70 117 14.5 0.320 0.320 0.492 0.493 dbcsr_sort_indices 10929 16.5 0.457 0.460 0.457 0.460 calculate_ecore_overlap 22 5.9 0.001 0.002 0.257 0.459 parallel_gemm_fm_cosma 96 8.9 0.418 0.421 0.418 0.421 compute_matrix_w 11 5.9 0.000 0.000 0.418 0.420 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.418 0.419 ot_scf_init 14 7.8 0.002 0.002 0.416 0.417 mp_sum_l 6134 13.5 0.328 0.405 0.328 0.405 reorthogonalize_vectors 10 9.0 0.000 0.000 0.404 0.405 dbcsr_data_copy_aa2 2343 15.5 0.392 0.404 0.392 0.404 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.232 0.234 0.355 0.358 mp_alltoall_i22 633 13.6 0.204 0.350 0.204 0.350 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.346 0.349 dbcsr_desymmetrize_deep 143 11.8 0.090 0.091 0.340 0.340 dbcsr_add_d 1795 13.1 0.003 0.004 0.335 0.337 dbcsr_add_anytype 1795 14.1 0.177 0.180 0.332 0.333 distribute_tasks 11 9.9 0.322 0.323 0.322 0.323 setup_rec_index_2d 4070 14.5 0.318 0.319 0.318 0.319 pw_scale 468 12.0 0.300 0.302 0.300 0.302 integrate_v_core_rspace 11 7.9 0.072 0.072 0.287 0.287 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.273 0.276 dbcsr_mm_multrec_finalize 2035 17.5 0.022 0.024 0.268 0.271 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.267 0.268 dbcsr_make_untransposed_blocks 2481 13.4 0.245 0.247 0.257 0.260 pw_multiply_with 117 11.5 0.255 0.257 0.255 0.257 acc_transpose_blocks_kernels 4070 16.5 0.053 0.054 0.252 0.253 build_core_ppnl 11 7.9 0.248 0.251 0.248 0.251 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=249.538, 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=125.44900000000001, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=41.838, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.205, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.468, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=18.731, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.847, 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 1076.291 1076.291 qs_mol_dyn_low 1 2.0 0.004 0.004 1073.844 1073.847 qs_forces 11 3.9 0.002 0.002 1073.791 1073.791 qs_energies 11 4.9 0.001 0.001 965.887 965.888 scf_env_do_scf 11 5.9 0.001 0.002 925.714 925.715 velocity_verlet 10 3.0 0.002 0.002 857.264 857.283 scf_env_do_scf_inner_loop 106 6.8 0.007 0.010 830.281 830.281 rebuild_ks_matrix 117 8.5 0.001 0.001 784.280 784.285 qs_ks_build_kohn_sham_matrix 117 9.5 0.024 0.024 784.279 784.285 qs_ks_update_qs_env 119 7.8 0.001 0.001 692.021 692.029 qs_vxc_create 117 10.5 0.003 0.003 538.689 538.707 xc_vxc_pw_create 117 11.5 4.960 4.966 538.686 538.704 fft_wrap_pw1pw2 3053 12.6 0.069 0.070 447.242 447.836 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 429.252 429.839 xc_rho_set_and_dset_create 117 12.5 6.282 6.310 406.058 406.749 xc_functional_eval 234 13.5 0.004 0.004 299.894 300.547 libxc_spin_unpolarized_eval 234 14.5 299.884 300.537 299.890 300.543 qs_rho_update_rho_low 117 7.9 0.001 0.001 232.800 232.805 calculate_rho_elec 234 8.9 7.328 7.341 232.799 232.803 pw_gpu_c1dr3d_3d_ps 1521 15.1 126.881 126.945 224.295 224.369 pw_gpu_r3dc1d_3d_ps 1532 14.1 128.634 128.821 222.859 223.380 xc_pw_derive 702 13.5 0.012 0.012 191.978 192.423 sum_up_and_integrate 117 10.5 0.008 0.008 190.419 190.699 integrate_v_rspace 234 11.5 0.447 0.448 189.558 189.836 density_rs2pw 234 9.9 0.022 0.022 170.907 171.230 xc_pw_divergence 117 12.5 0.007 0.007 126.343 126.845 potential_pw2rs 234 12.5 0.293 0.295 100.469 100.518 init_scf_loop 13 6.8 0.001 0.001 95.365 95.365 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 93.117 93.118 grid_integrate_task_list 234 12.5 88.641 88.966 88.641 88.966 mp_alltoall_z22v 3053 16.6 75.213 76.153 75.213 76.153 grid_collocate_task_list 234 9.9 54.429 54.731 54.429 54.731 yz_to_x 1532 15.1 7.675 7.700 46.407 47.150 x_to_yz 1521 16.1 9.175 9.200 45.657 45.803 transfer_rs2pw 947 10.9 0.019 0.020 37.475 37.852 transfer_rs2pw_400 245 11.8 27.069 27.198 32.763 33.158 pw_gpu_sf 1521 16.1 31.518 31.521 31.518 31.521 transfer_pw2rs 947 13.5 0.015 0.016 30.641 30.646 pw_gpu_fg 1532 15.1 30.314 30.363 30.314 30.363 transfer_pw2rs_400 245 14.3 22.030 22.099 27.273 27.278 init_scf_run 11 5.9 0.000 0.000 25.445 25.445 scf_env_initial_rho_setup 11 6.9 0.000 0.001 25.444 25.444 wfi_extrapolate 11 7.9 0.002 0.002 21.765 21.765 pw_gpu_ffc 1521 16.1 20.213 20.225 20.213 20.225 dbcsr_multiply_generic 2100 12.6 0.151 0.154 19.053 19.317 pw_poisson_solve 117 10.5 0.004 0.004 17.926 17.929 pw_gpu_cff 1532 15.1 17.346 17.358 17.346 17.358 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 14.566 14.779 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 14.219 14.219 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.106 14.133 qs_scf_new_mos 106 7.8 0.001 0.001 13.944 13.948 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.943 13.947 ot_scf_mini 106 9.8 0.003 0.003 12.506 12.515 pw_derive 1053 13.8 12.151 12.166 12.151 12.166 multiply_cannon 2100 13.6 0.320 0.320 9.371 9.396 pw_copy 2223 13.1 9.117 9.129 9.117 9.129 pw_integral_ab_c1d_c1d_gs 117 11.5 8.699 8.735 8.885 8.888 mp_waitall_1 59747 17.0 8.800 8.884 8.800 8.884 prepare_preconditioner 13 7.8 0.000 0.000 8.677 8.682 make_preconditioner 13 8.8 0.000 0.000 8.677 8.682 multiply_cannon_loop 2100 14.6 0.257 0.259 8.290 8.316 make_m2s 4200 13.6 0.045 0.046 7.726 7.727 ot_mini 106 10.8 0.001 0.001 7.622 7.629 make_images 4200 14.6 1.056 1.057 7.535 7.537 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.347 7.374 mp_sendrecv_dv 947 12.9 6.938 7.159 6.938 7.159 build_core_ppl_forces 11 5.9 6.800 6.970 6.800 6.970 pw_poisson_set 118 11.5 0.006 0.006 6.732 6.734 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 6.509 6.580 pw_axpy 1638 11.7 5.913 5.927 5.913 5.927 calculate_rho_core 11 7.9 0.471 0.472 5.222 5.294 build_kinetic_matrix_low 22 6.9 4.906 4.936 4.995 5.028 build_overlap_matrix_low 22 6.9 4.826 4.840 4.903 4.917 qs_ot_get_derivative 106 11.8 0.002 0.002 4.724 4.731 multiply_cannon_multrec 4200 15.6 1.801 1.807 4.427 4.435 make_full_single_inverse 13 9.8 0.002 0.002 4.203 4.204 hybrid_alltoall_any 4338 16.5 2.777 2.778 4.040 4.044 make_images_data 4200 15.6 0.055 0.056 3.997 4.004 transfer_rs2pw_140 234 11.9 2.977 3.007 3.966 3.973 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.671 3.815 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.902 2.908 ot_diis_step 106 11.8 0.006 0.006 2.875 2.875 build_core_ppl 11 7.9 2.786 2.844 2.786 2.844 transfer_pw2rs_140 234 14.5 1.737 1.745 2.715 2.725 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.675 2.676 dbcsr_sym_matrix_vector_mult 1206 12.5 0.037 0.038 2.642 2.643 dbcsr_complete_redistribute 312 11.8 1.025 1.036 2.365 2.522 gev_build_subspace 22 11.5 0.010 0.010 2.470 2.470 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.408 2.413 apply_single 119 13.8 0.001 0.001 2.407 2.412 dbcsr_mm_accdrv_process 9484 16.3 0.483 0.636 2.364 2.366 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.276 2.299 2.282 2.305 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.170 2.178 calculate_dm_sparse 117 9.7 0.001 0.001 2.172 2.177 qs_init_subsys 1 2.0 0.001 0.001 2.149 2.149 pw_zero 702 12.6 2.143 2.144 2.143 2.144 qs_env_setup 1 3.0 0.000 0.000 2.140 2.141 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.139 2.140 pw_env_rebuild 1 5.0 0.000 0.000 2.139 2.140 pw_grid_setup 4 6.0 0.000 0.000 2.069 2.070 pw_grid_setup_internal 4 7.0 0.024 0.025 2.036 2.036 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.972 1.975 qs_create_task_list 11 7.9 0.000 0.000 1.876 1.921 generate_qs_task_list 11 8.9 0.975 0.980 1.876 1.921 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.764 1.788 qs_ot_get_p 119 10.6 0.001 0.001 1.763 1.770 multiply_cannon_sync_h2d 4200 15.6 1.723 1.739 1.723 1.739 pw_grid_sort 4 8.0 1.242 1.243 1.679 1.680 dbcsr_special_finalize 6300 15.6 0.037 0.037 1.529 1.533 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.375 1.518 mp_sum_d 3885 11.5 1.055 1.480 1.055 1.480 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.478 1.479 jit_kernel_multiply 13 15.1 1.326 1.477 1.326 1.477 dbcsr_merge_single_wm 4200 16.6 0.137 0.137 1.410 1.411 integrate_v_core_rspace 11 7.9 0.159 0.159 1.404 1.404 dbcsr_dot 1134 12.2 1.276 1.311 1.366 1.368 cp_fm_cholesky_invert 13 10.8 1.329 1.329 1.329 1.329 multiply_cannon_metrocomm1 4200 15.6 0.013 0.013 1.281 1.288 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.267 1.283 calculate_first_density_matrix 1 7.0 0.000 0.000 1.209 1.209 pw_scale 585 11.9 1.100 1.101 1.100 1.101 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1076.291, 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=357.0379999999999, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=299.884, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=128.634, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=126.881, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.641, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=75.213, yerr=0.0 Running GW_PBE_4benzene.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/GW_PBE_4benzene_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.021 107.023 107.023 qs_energies 1 2.0 0.000 0.000 106.684 106.686 mp2_main 1 3.0 0.000 0.000 99.780 99.782 mp2_gpw_main 1 4.0 0.000 0.000 97.982 97.984 rpa_ri_compute_en 1 5.0 0.000 0.000 89.367 89.369 rpa_num_int 1 6.0 0.001 0.001 89.358 89.360 compute_mat_P_omega 1 7.0 0.002 0.002 70.725 70.727 dbt_total 2336 9.6 0.021 0.021 70.696 70.697 compute_mat_P_omega_contract 10 8.0 5.558 5.563 70.395 70.406 dbt_contract 787 11.0 0.050 0.050 46.800 46.801 dbt_tas_total 1149 12.2 0.146 0.147 36.494 36.494 dbt_tas_multiply 807 12.1 0.003 0.003 35.775 35.775 dbt_tas_dbm 807 14.1 0.006 0.006 27.994 27.995 dbm_multiply 807 16.1 26.615 26.812 26.615 26.812 compute_mat_P_omega_calc_M_occ 250 9.0 5.542 5.558 24.727 24.727 dbt_copy 1107 10.7 0.068 0.069 24.262 24.262 dbt_tas_mm_1N 524 15.1 0.003 0.003 18.144 18.416 dbt_reshape 594 11.8 6.765 6.919 16.550 16.647 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.526 15.527 compute_QP_energies 1 7.0 0.000 0.000 12.354 12.354 compute_self_energy_cubic_gw 1 8.0 0.124 0.124 12.353 12.354 dbt_tas_reserve_blocks_index 3266 14.3 0.697 0.708 10.412 10.415 dbm_reserve_blocks 3634 15.3 10.004 10.012 10.004 10.012 dbt_crop 1042 12.0 6.779 6.797 9.036 9.080 dbt_reserve_blocks_index 2347 13.0 0.340 0.345 8.944 9.021 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.908 8.908 dbt_reserve_blocks_index_array 2289 12.1 0.011 0.011 8.738 8.833 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 8.604 8.604 mp_waitall_2 2656 15.9 7.972 7.983 7.972 7.983 dbt_tas_mm_2 251 15.0 0.003 0.003 7.605 7.605 dbt_communicate_buffer 594 12.8 0.012 0.012 7.223 7.242 scf_env_do_scf 1 3.0 0.000 0.000 6.295 6.295 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.295 6.295 contract_cubic_gw 21 9.0 0.000 0.000 5.836 5.836 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.671 5.672 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.520 5.531 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.785 4.805 multiply_cannon 30 9.1 0.010 0.013 4.586 4.604 multiply_cannon_loop 30 10.1 0.005 0.005 4.529 4.549 dbt_tas_copy 511 11.5 2.442 2.446 4.072 4.165 multiply_cannon_multrec 60 11.1 0.239 0.243 3.920 3.955 get_2c_integrals 1 6.0 0.000 0.000 3.884 3.884 dbcsr_mm_accdrv_process 328 12.3 0.022 0.023 3.382 3.420 jit_kernel_multiply 17 11.6 3.353 3.391 3.353 3.391 qs_scf_new_mos 17 5.0 0.000 0.000 3.221 3.238 compute_2c_integrals 1 7.0 0.000 0.000 3.078 3.078 trace_sigma_gw 21 9.0 0.389 0.400 2.772 2.772 mp_sync 8688 11.6 2.569 2.720 2.569 2.720 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.600 2.603 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.236 0.243 2.458 2.589 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.567 2.569 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.536 2.539 rebuild_ks_matrix 17 6.0 0.000 0.000 2.529 2.531 fill_fm_L_from_L_loc_non_block 1 8.0 0.000 0.000 2.449 2.460 convert_to_new_pgrid 2421 14.1 0.036 0.037 2.383 2.392 build_3c_integrals 5 6.0 1.576 1.633 2.252 2.383 fill_fm_L_from_L_loc_non_block 1 9.0 2.347 2.358 2.347 2.358 dbm_copy 1614 15.1 2.347 2.356 2.347 2.356 dbt_split_copyback 70 10.6 0.915 0.933 2.256 2.277 rpa_num_int_RPA_matrix_operati 10 7.0 0.000 0.000 2.169 2.169 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=107.023, yerr=0.0 Plot: name="GW_PBE_4benzene_timings_6cpu_1gpu", title="Timings of GW_PBE_4benzene with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="rest", label="rest", y=48.888, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=26.615, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.004, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=7.972, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.779, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=6.765, yerr=0.0 Running RI-HFX_H2O-32.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-HFX_H2O-32_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.023 199.240 199.241 qs_forces 1 2.0 0.000 0.000 198.771 198.771 rebuild_ks_matrix 7 6.6 0.000 0.000 194.555 194.555 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 194.555 194.555 hfx_ks_matrix 7 8.6 0.000 0.000 190.527 190.527 dbt_total 849 11.0 0.009 0.009 140.024 140.024 hfx_ri_update_ks 7 9.6 0.000 0.000 108.377 108.377 hfx_ri_update_ks_Pmat 7 10.6 23.115 23.244 108.372 108.372 qs_energies 1 3.0 0.000 0.000 103.517 103.518 scf_env_do_scf 1 4.0 0.000 0.000 101.465 101.465 qs_ks_update_qs_env 8 6.0 0.000 0.000 99.349 99.349 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 95.214 95.215 hfx_ri_update_forces 1 7.0 1.127 1.154 82.148 82.148 dbt_contract 207 12.4 0.050 0.050 80.192 80.193 dbt_tas_total 369 13.4 0.078 0.078 66.021 66.021 dbt_tas_multiply 216 13.5 0.001 0.001 63.171 63.172 dbt_copy 423 11.8 0.045 0.045 55.310 55.433 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 54.405 54.405 dbt_tas_dbm 216 15.5 0.002 0.002 49.508 49.508 init_scf_loop 2 5.0 0.000 0.000 47.058 47.058 hfx_ri_forces_Pmat_3c 1 8.0 3.468 3.521 47.020 47.024 dbm_multiply 216 17.5 46.586 46.953 46.586 46.953 dbt_reshape 175 13.2 18.980 19.042 42.944 43.092 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 30.458 30.458 precalc_derivatives 1 8.0 1.967 1.982 29.029 29.031 mp_waitall_2 1022 16.5 22.036 22.053 22.036 22.053 dbt_tas_mm_2 91 16.5 0.001 0.001 20.734 20.734 dbt_communicate_buffer 175 14.2 0.004 0.004 18.161 18.173 dbt_tas_reserve_blocks_index 1323 15.4 1.747 1.754 17.511 17.584 dbt_crop 372 13.7 13.130 13.216 16.985 17.188 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 17.008 17.008 dbm_reserve_blocks 1491 16.3 16.403 16.483 16.403 16.483 dbt_tas_mm_3T 77 17.1 0.000 0.000 15.697 15.993 build_3c_derivatives 3 9.0 2.519 2.585 15.846 15.851 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 15.352 15.352 dbt_reserve_blocks_index 889 14.5 0.647 0.648 14.762 14.773 dbt_reserve_blocks_index_array 859 13.5 0.007 0.007 14.474 14.489 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 14.368 14.368 dbt_tas_mm_3N 37 15.4 0.000 0.000 10.730 11.052 dbt_tas_copy 248 12.5 3.936 3.949 7.101 7.149 mp_sync 2901 12.8 6.466 7.090 6.466 7.090 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.614 5.614 dbt_tas_replicate 168 15.1 2.289 2.289 5.010 5.040 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.865 4.866 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.798 1.810 4.640 4.653 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=199.24, yerr=0.0 Plot: name="RI-HFX_H2O-32_timings_6cpu_1gpu", title="Timings of RI-HFX_H2O-32 with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="rest", label="rest", y=72.12, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=46.586, 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=23.115, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=22.036, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=18.98, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=16.403, 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 0.012 105.779 105.779 qs_energies 1 2.0 0.000 0.000 105.581 105.582 mp2_main 1 3.0 0.000 0.000 98.437 98.438 mp2_gpw_main 1 4.0 0.001 0.001 98.028 98.028 mp2_ri_gpw_compute_in 1 5.0 0.581 0.582 52.918 52.933 mp2_ri_gpw_compute_en 1 5.0 0.100 0.102 45.047 45.063 mp2_ri_gpw_compute_in_loop 1 6.0 0.015 0.015 44.498 44.512 mp2_ri_gpw_compute_en_RI_loop 1 6.0 13.014 13.016 42.307 42.309 dbcsr_multiply_generic 2666 8.0 0.170 0.171 23.650 23.753 ao_to_mo_and_store_B_mult_1 1328 7.0 0.015 0.015 22.689 22.792 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.750 0.751 16.706 16.721 mp2_eri_3c_integrate_gpw 1328 7.0 0.019 0.019 16.153 16.219 local_gemm 1040 8.0 15.956 15.970 15.956 15.970 make_m2s 5332 9.0 0.059 0.059 13.307 13.337 make_images 5332 10.0 2.437 2.439 13.110 13.144 multiply_cannon 2666 9.0 0.425 0.425 9.637 9.712 hybrid_alltoall_any 6683 11.6 8.725 8.743 9.003 9.018 make_images_data 5332 11.0 0.072 0.074 8.914 8.932 multiply_cannon_loop 2666 10.0 0.210 0.211 8.352 8.354 get_2c_integrals 1 6.0 0.005 0.005 7.835 7.838 integrate_v_rspace 1338 8.0 1.084 1.091 7.789 7.819 fft_wrap_pw1pw2 26668 10.4 0.148 0.150 7.645 7.768 collocate_function 1328 8.0 5.335 5.358 7.249 7.351 compute_2c_integrals 1 7.0 0.007 0.008 7.252 7.253 compute_2c_integrals_loop_lm 1 8.0 0.013 0.022 7.062 7.065 mp2_eri_2c_integrate_gpw 1 9.0 2.164 2.167 7.049 7.054 scf_env_do_scf 1 3.0 0.000 0.000 6.250 6.252 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.250 6.252 mp2_ri_gpw_compute_en_comm 221 7.0 1.051 1.056 5.950 5.983 mp2_ri_gpw_compute_en_ener 1040 7.0 5.456 5.477 5.456 5.477 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.529 3.539 5.405 5.430 grid_integrate_task_list 1338 9.0 5.360 5.390 5.360 5.390 qs_scf_new_mos 10 5.0 0.000 0.000 4.578 4.581 fft_wrap_pw1pw2_20 10647 11.4 0.023 0.023 4.332 4.450 multiply_cannon_multrec 2676 11.0 1.966 2.077 4.181 4.287 mp_sendrecv_dm3 442 8.0 3.844 3.882 3.844 3.882 pw_gpu_r3dc1d_3d 13282 12.2 3.709 3.845 3.709 3.845 eigensolver 11 5.8 0.002 0.002 3.222 3.225 potential_pw2rs 2666 10.0 0.107 0.107 2.748 2.753 pw_gpu_c1dr3d_3d 13280 12.7 2.685 2.701 2.685 2.701 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.549 2.550 cp_fm_diag_elpa_base 11 7.8 2.458 2.477 2.548 2.548 fft_wrap_pw1pw2_10 15957 11.5 0.022 0.023 2.358 2.362 collocate_single_gaussian 1328 10.0 0.101 0.102 2.332 2.347 replicate_iaK_2intgroup 1 6.0 2.196 2.197 2.336 2.337 copy_dbcsr_to_fm 1351 8.0 0.034 0.034 2.305 2.319 fill_local_i_aL 884 7.5 2.236 2.247 2.236 2.247 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.221 2.237 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=105.779, 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=57.268, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=15.956, 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=13.014, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.725, 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=5.456, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.36, 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 0.084 0.086 210.649 210.649 qs_energies 1 2.0 0.000 0.000 209.497 209.497 scf_env_do_scf 1 3.0 0.000 0.000 195.559 195.559 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 195.559 195.559 qs_ks_update_qs_env 15 5.0 0.000 0.000 105.959 105.993 rebuild_ks_matrix 15 6.0 0.000 0.000 105.740 105.774 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 105.740 105.774 qs_vxc_create 15 8.0 0.035 0.070 62.573 62.644 qs_scf_new_mos 15 5.0 0.000 0.000 57.106 57.111 fft_wrap_pw1pw2 1086 10.0 0.028 0.028 55.299 55.329 calculate_dispersion_nonloc 15 9.0 11.319 11.330 53.777 53.818 eigensolver 15 6.0 0.002 0.002 47.140 47.174 sum_up_and_integrate 15 8.0 0.001 0.001 41.618 41.662 integrate_v_rspace 15 9.0 0.049 0.049 41.594 41.637 grid_integrate_task_list 15 10.0 33.696 33.730 33.696 33.730 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.681 29.683 calculate_rho_elec 16 6.0 0.196 0.197 29.681 29.683 pw_gpu_c1dr3d_3d_ps 585 12.1 5.709 5.812 28.753 28.767 cp_fm_diag_elpa 15 7.0 0.000 0.000 28.474 28.478 cp_fm_diag_elpa_base 15 8.0 26.519 27.143 28.467 28.468 fft_wrap_pw1pw2_150 765 11.0 0.005 0.005 28.232 28.240 pw_gpu_r3dc1d_3d_ps 501 11.9 5.136 5.529 26.511 26.553 cp_fm_cholesky_restore 45 7.0 16.568 17.368 16.568 17.368 grid_collocate_task_list 16 7.0 17.178 17.184 17.178 17.184 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 13.761 13.811 density_rs2pw 16 7.0 0.002 0.002 12.299 12.313 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.504 10.504 mp_alltoall_z22v 1086 14.0 9.918 10.427 9.918 10.427 vdW_energy 15 10.0 10.082 10.115 10.082 10.115 pw_gpu_ffc 585 13.1 9.453 9.457 9.453 9.457 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 9.122 9.202 pw_gpu_cff 501 12.9 8.998 9.017 8.998 9.017 xc_vxc_pw_create 15 9.0 0.193 0.193 8.761 8.766 potential_pw2rs 15 10.0 0.007 0.008 7.848 7.926 pw_gpu_sf 585 13.1 7.215 7.230 7.215 7.230 copy_dbcsr_to_fm 16 5.9 0.001 0.001 6.877 6.900 pw_gpu_fg 501 12.9 6.791 6.792 6.791 6.792 x_to_yz 585 13.1 1.071 1.086 6.341 6.413 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 6.014 6.019 yz_to_x 501 12.9 0.882 0.888 5.530 5.947 dbcsr_complete_redistribute 46 8.3 1.800 1.806 5.916 5.935 cp_fm_uplo_to_full 30 8.0 4.043 5.426 4.043 5.426 xc_rho_set_and_dset_create 15 10.0 0.135 0.136 5.145 5.156 build_core_ppnl 1 5.0 5.075 5.087 5.075 5.087 xc_pw_derive 90 11.0 0.001 0.001 5.072 5.074 gspace_mixing 14 5.0 0.145 0.147 4.391 4.391 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=210.649, 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=105.369, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.696, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=26.519, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.178, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=16.568, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=11.319, 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 2.209 2.299 174.561 174.561 qs_energies 1 2.0 0.000 0.000 172.171 172.171 ls_scf 1 3.0 0.000 0.000 164.496 164.498 ls_scf_main 1 4.0 0.000 0.001 152.029 152.029 density_matrix_trs4 5 5.0 0.004 0.004 121.182 121.194 dbcsr_multiply_generic 95 6.2 0.179 0.181 104.785 104.832 multiply_cannon 95 7.2 1.823 2.224 74.417 74.849 multiply_cannon_loop 95 8.2 0.182 0.183 62.225 62.574 multiply_cannon_multrec 190 9.2 47.917 48.031 53.663 53.769 ls_scf_dm_to_ks 5 5.0 0.000 0.000 28.753 28.767 make_m2s 190 7.2 0.016 0.016 25.525 25.542 make_images 190 8.2 5.682 5.898 24.932 24.949 matrix_ls_to_qs 5 6.0 0.000 0.000 19.190 19.593 dbcsr_complete_redistribute 11 7.5 11.922 12.344 16.542 16.925 matrix_decluster 5 7.0 0.000 0.000 15.048 15.433 arnoldi_extremal 6 6.2 0.000 0.000 12.521 12.523 arnoldi_normal_ev 6 7.2 0.005 0.005 12.521 12.523 build_subspace 12 8.2 0.034 0.035 12.265 12.266 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.621 12.037 dbcsr_matrix_vector_mult 310 9.0 0.085 0.086 11.088 11.173 rebuild_ks_matrix 6 7.2 0.000 0.000 10.925 10.927 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.925 10.927 ls_scf_init_scf 1 4.0 0.000 0.000 10.717 10.718 dbcsr_matrix_vector_mult_local 310 10.0 10.560 10.644 10.564 10.648 make_images_data 190 9.2 0.007 0.007 10.444 10.610 build_dftb_coulomb 6 9.2 0.880 0.882 10.597 10.599 hybrid_alltoall_any 201 10.0 6.805 6.945 10.064 10.221 tb_ewald_overlap 6 10.2 9.415 9.428 9.415 9.428 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.622 8.624 calculate_norms 380 9.2 7.937 8.251 7.937 8.251 dbcsr_finalize 277 7.6 0.103 0.105 7.986 8.137 matrix_sqrt_Newton_Schulz 1 6.0 0.001 0.001 7.783 7.784 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.611 7.612 dbcsr_merge_all 247 8.6 1.556 1.690 7.321 7.481 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.950 6.998 build_neighbor_lists_sab_tbe 1 5.0 6.740 6.779 6.740 6.779 setup_rec_index_2d 190 8.2 5.509 5.533 5.509 5.533 dbcsr_copy 443 8.0 0.988 1.019 5.143 5.155 dbcsr_data_new 3509 9.3 4.719 5.150 4.719 5.150 dbcsr_dot 66 6.3 4.107 4.124 4.748 5.074 dbcsr_special_finalize 285 9.2 0.005 0.005 5.026 5.027 dbcsr_sort_indices 643 10.1 4.885 4.887 4.885 4.887 dbcsr_add_d 130 6.0 0.001 0.001 4.619 4.779 dbcsr_add_anytype 130 7.0 1.954 1.965 4.618 4.779 dbcsr_mm_accdrv_process 8119 10.0 0.469 0.536 4.637 4.654 dbcsr_copy_into_existing 5 8.0 4.141 4.160 4.141 4.160 dbcsr_mm_accdrv_process_sort 8119 11.0 4.102 4.120 4.102 4.120 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.766 4.083 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.766 4.082 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.733 4.049 dbcsr_mm_accdrv_init 95 11.2 0.304 0.423 3.733 4.049 tree_to_linear_d 11 10.5 3.680 3.690 3.680 3.690 mp_waitall_1 2666 10.6 3.617 3.661 3.617 3.661 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=174.561, 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=86.81, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=47.917, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=11.922, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=10.56, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.415, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.937, yerr=0.0 Running dbcsr.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/dbcsr_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.004 0.005 50.809 50.809 lib_test 1 2.0 0.000 0.000 50.796 50.802 dbcsr_run_tests 3 3.0 0.000 0.001 50.796 50.802 test_multiplies_multiproc 3 4.0 0.001 0.001 39.052 39.127 dbcsr_multiply_generic 9 5.0 0.002 0.002 30.074 30.085 multiply_cannon 9 6.0 0.123 0.224 19.950 20.152 multiply_cannon_loop 9 7.0 0.003 0.003 18.460 18.529 multiply_cannon_multrec 18 8.0 9.607 9.677 17.041 17.112 dbcsr_make_random_matrix 9 4.0 8.030 8.112 11.596 11.670 dbcsr_finalize 27 5.7 0.001 0.001 7.880 8.019 dbcsr_merge_all 18 6.5 3.824 3.839 7.760 7.903 dbcsr_mm_accdrv_process 8199 9.0 1.413 1.598 7.219 7.221 dbcsr_redistribute 9 5.0 3.719 3.727 6.247 6.260 make_m2s 18 6.0 0.001 0.001 5.339 5.340 make_images 18 7.0 0.382 0.384 5.304 5.306 dbcsr_mm_accdrv_process_sort 8199 10.0 4.931 4.932 4.931 4.932 make_images_data 18 8.0 0.001 0.001 3.134 3.140 hybrid_alltoall_any 18 9.0 2.564 2.566 3.077 3.086 mp_alltoall_d11v 27 6.0 2.236 2.255 2.236 2.255 dbcsr_data_copy_aa2 18 7.5 1.838 2.004 1.838 2.004 tree_to_linear_d 9 7.0 1.955 1.963 1.955 1.963 dbcsr_data_release 507 7.7 1.492 1.502 1.492 1.502 dbcsr_checksum 6 5.0 1.063 1.073 1.074 1.074 dbcsr_data_new 354 7.4 0.978 1.071 0.978 1.071 jit_kernel_multiply 5 10.0 0.875 1.059 0.875 1.059 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=50.809, 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=20.698, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.607, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=8.03, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.931, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.824, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.719, yerr=0.0 Running MQAE_single_node.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/MQAE_single_node_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.047 0.047 215.244 215.245 qs_mol_dyn_low 1 2.0 0.004 0.004 213.621 213.659 qs_forces 6 3.8 0.001 0.001 131.532 131.532 qs_energies 6 4.8 0.001 0.001 123.993 123.993 scf_env_do_scf 6 5.8 0.000 0.000 116.977 116.977 scf_env_do_scf_inner_loop 113 6.2 0.006 0.009 109.601 109.602 velocity_verlet 5 3.0 0.003 0.004 104.052 104.112 rebuild_ks_matrix 119 8.1 0.001 0.001 90.682 90.682 qs_ks_build_kohn_sham_matrix 119 9.1 0.022 0.022 90.682 90.682 qs_ks_update_qs_env 119 7.3 0.001 0.001 85.555 85.556 fft_wrap_pw1pw2 2059 12.4 0.042 0.044 70.983 71.024 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.010 68.006 68.096 qs_vxc_create 119 10.1 0.002 0.002 57.405 57.408 xc_vxc_pw_create 119 11.1 1.621 1.629 57.403 57.406 qmmm_el_coupling 6 3.8 0.000 0.000 43.535 43.536 qmmm_elec_with_gaussian 6 4.8 0.022 0.022 43.528 43.530 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 41.649 42.100 xc_pw_derive 714 13.1 0.010 0.010 39.778 39.816 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.800 10.873 38.175 38.282 qmmm_elec_gaussian_low_G 6 6.8 36.340 36.678 36.340 36.678 qmmm_forces 6 3.8 0.002 0.002 35.450 35.450 qmmm_forces_with_gaussian 6 4.8 0.023 0.023 34.513 34.933 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 33.079 33.498 pw_gpu_r3dc1d_3d_ps 964 14.0 9.736 9.789 32.753 32.820 xc_rho_set_and_dset_create 119 12.1 2.574 2.586 28.832 28.880 qmmm_forces_gaussian_low_G 6 6.8 27.467 27.927 27.467 27.927 xc_pw_divergence 119 12.1 0.006 0.006 26.541 26.579 qs_rho_update_rho_low 119 7.3 0.001 0.001 23.852 24.090 calculate_rho_elec 119 8.3 1.180 1.180 23.851 24.090 mp_alltoall_z22v 2059 16.4 18.702 19.132 18.702 19.132 density_rs2pw 119 9.3 0.008 0.008 17.518 17.783 sum_up_and_integrate 119 10.1 0.005 0.005 16.513 16.520 integrate_v_rspace 119 11.1 0.021 0.021 16.321 16.326 x_to_yz 1095 15.8 2.340 2.347 12.478 12.686 dbcsr_multiply_generic 2598 12.3 0.104 0.106 11.401 11.587 potential_pw2rs 119 12.1 0.035 0.035 10.593 10.595 yz_to_x 964 15.0 1.794 1.809 10.358 10.573 multiply_cannon 2598 13.3 0.230 0.232 9.701 10.007 qs_ks_ddapc 119 10.1 0.003 0.003 9.497 9.517 multiply_cannon_loop 2598 14.3 0.269 0.272 9.191 9.493 pw_gpu_sf 1095 15.8 8.481 8.484 8.481 8.484 pw_gpu_fg 964 15.0 7.759 8.048 7.759 8.048 init_scf_loop 6 6.8 0.000 0.000 7.372 7.372 qs_scf_new_mos 113 7.2 0.001 0.001 7.057 7.060 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.056 7.059 multiply_cannon_multrec 5196 15.3 3.156 3.176 6.784 6.800 ot_scf_mini 113 9.2 0.002 0.002 6.770 6.773 pw_gpu_ffc 1095 15.8 6.398 6.424 6.398 6.424 xc_functional_eval 238 13.1 0.003 0.003 5.679 5.713 grid_integrate_task_list 119 12.1 5.706 5.713 5.706 5.713 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.611 5.652 qmmm_forces_with_gaussian_LG 6 7.8 5.611 5.652 5.611 5.652 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 5.309 5.422 qmmm_elec_with_gaussian_LG 6 7.8 5.309 5.422 5.309 5.422 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.158 5.158 grid_collocate_task_list 119 9.3 5.129 5.156 5.129 5.156 pw_gpu_cff 964 15.0 4.833 4.891 4.833 4.891 pw_poisson_solve 125 9.9 0.003 0.003 4.808 4.820 ot_mini 113 10.2 0.001 0.001 4.725 4.726 init_scf_run 6 5.8 0.000 0.000 4.720 4.720 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.720 4.720 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=215.244, 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=112.199, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=36.34, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=27.467, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.702, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.8, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.736, yerr=0.0 Summary: Performance test took 43 minutes. Status: OK ---> Removed intermediate container ed5b99f7ea58 ---> afccb66464d6 Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 0b1326985c4c ---> Removed intermediate container 0b1326985c4c ---> d11529461ddf Step 47/47 : ENTRYPOINT [] ---> Running in 0a4debbcb50d ---> Removed intermediate container 0a4debbcb50d ---> 0c1ba40ea244 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 0c1ba40ea244 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: 2026-08-12 07:12:29+00:00