StartDate: 2023-02-01 11:11:16+00:00 CpuId: 32x AMD EPYC (3rd Gen) (Milan) [Zen 3], 7nm (SMT disabled) CommitSHA: 03b41477b2e102c540934725bb0f08de7bd8b995 CommitTime: 2023-02-01 09:52:09 +0100 CommitAuthor: Ole Schütt CommitSubject: Remove some more unused parameters Populating docker build cache... done. #################### Building Image cp2k-perf-openmp #################### Dockerfile: /tools/docker/Dockerfile.test_performance Build-Path: / Build-Args: GIT_COMMIT_SHA=03b41477b2e102c540934725bb0f08de7bd8b995 Sending build context to Docker daemon 366.7MB Step 1/42 : FROM ubuntu:22.04 22.04: Pulling from library/ubuntu 677076032cca: Pulling fs layer 677076032cca: Verifying Checksum 677076032cca: Download complete 677076032cca: Pull complete Digest: sha256:f05532b6a1dec5f7a77a8d684af87bc9cd1f2b32eab301c109f8ad151b5565d1 Status: Downloaded newer image for ubuntu:22.04 ---> 58db3edaf2be Step 2/42 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> edd1e7417230 Step 3/42 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> e333f6f6eb13 Step 4/42 : RUN ./install_requirements.sh ubuntu:22.04 ---> Using cache ---> 0dc3a5e6039e Step 5/42 : RUN mkdir scripts ---> Using cache ---> fcdc33ff0215 Step 6/42 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/parse_if.py ./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 ---> ac3f34dc87e0 Step 7/42 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 378a4b7c99f2 Step 8/42 : RUN ./install_cp2k_toolchain.sh --install-all --with-gcc=system --dry-run ---> Using cache ---> 8d270ee9a654 Step 9/42 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 0a8405d7ed88 Step 10/42 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 7a85810decc5 Step 11/42 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 8de052e10d43 Step 12/42 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 0f617c3068af Step 13/42 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> d1ddcf3d4d38 Step 14/42 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 511aec985443 Step 15/42 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 9bd02e42e73b Step 16/42 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> fb3e74ef0d3e Step 17/42 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> cb55b6b1a4f0 Step 18/42 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> 5d497971b7a5 Step 19/42 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 2b465a734905 Step 20/42 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 6b83d2f859ce Step 21/42 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> a26601c8c890 Step 22/42 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> a4580e53120c Step 23/42 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> cf8c8c9639bf Step 24/42 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> 1e7496c5b362 Step 25/42 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> 560c746d19f1 Step 26/42 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> a7319eb76933 Step 27/42 : COPY ./tools/toolchain/scripts/arch_base.tmpl ./tools/toolchain/scripts/generate_arch_files.sh ./scripts/ ---> Using cache ---> d18021acc33a Step 28/42 : RUN ./scripts/generate_arch_files.sh && rm -rf ./build ---> Using cache ---> 8265536ad402 Step 29/42 : WORKDIR /opt/cp2k ---> Using cache ---> 3d7f0b981a84 Step 30/42 : COPY ./Makefile . ---> Using cache ---> 10c43d1fda21 Step 31/42 : COPY ./src ./src ---> Using cache ---> 5b93994910d4 Step 32/42 : COPY ./exts ./exts ---> Using cache ---> b3e925d697c3 Step 33/42 : COPY ./tools/build_utils ./tools/build_utils ---> Using cache ---> 0e896a0859e5 Step 34/42 : RUN /bin/bash -c " mkdir -p arch && ln -vs /opt/cp2k-toolchain/install/arch/local.psmp ./arch/ && echo 'Compiling cp2k...' && source /opt/cp2k-toolchain/install/setup && ( make -j ARCH=local VERSION=psmp &> /dev/null || true ) && ( [ ! -f ./exe/local/cp2k.psmp ] || ldd ./exe/local/cp2k.psmp | grep -q libmpi )" ---> Running in 230a9d6647af './arch/local.psmp' -> '/opt/cp2k-toolchain/install/arch/local.psmp' Compiling cp2k... Removing intermediate container 230a9d6647af ---> 7aad57ef0158 Step 35/42 : COPY ./data ./data ---> 01940dac0e40 Step 36/42 : COPY ./tests ./tests ---> e6cc6a94fd8a Step 37/42 : COPY ./tools/regtesting ./tools/regtesting ---> f8094c9e585c Step 38/42 : COPY ./benchmarks ./benchmarks ---> 00ffe4b11f2a Step 39/42 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 5734eaadbe5b Step 40/42 : RUN ./test_performance.sh "local" 2>&1 | tee report.log ---> Running in fec848722a96 ========== Compiling CP2K ========== Compiling cp2k... done. Checking benchmark inputs... Found 69 input files and 0 errors. ========== Running Performance Test ========== Running H2O-64.inp with 1 threads and 32 ranks... done. Running H2O-64.inp with 32 threads and 1 ranks... done. From /workspace/artifacts/H2O-64_32omp.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.030 0.030 86.053 86.053 qs_mol_dyn_low 1 2.0 0.003 0.003 85.433 85.433 qs_forces 11 3.9 0.001 0.001 85.393 85.393 qs_energies 11 4.9 0.001 0.001 79.471 79.471 scf_env_do_scf 11 5.9 0.001 0.001 68.991 68.991 velocity_verlet 10 3.0 0.002 0.002 55.600 55.600 scf_env_do_scf_inner_loop 108 6.5 0.011 0.011 52.648 52.648 rebuild_ks_matrix 119 8.3 0.001 0.001 20.464 20.464 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.012 20.464 20.464 dbcsr_multiply_generic 2286 12.5 0.161 0.161 18.938 18.938 qs_rho_update_rho_low 119 7.7 0.000 0.000 18.858 18.858 calculate_rho_elec 119 8.7 0.949 0.949 18.858 18.858 qs_ks_update_qs_env 119 7.6 0.001 0.001 18.803 18.803 qs_scf_new_mos 108 7.5 0.001 0.001 18.690 18.690 qs_scf_loop_do_ot 108 8.5 0.001 0.001 18.690 18.690 ot_scf_mini 108 9.5 0.002 0.002 17.365 17.365 init_scf_loop 11 6.9 0.000 0.000 16.213 16.213 grid_collocate_task_list 119 9.7 14.659 14.659 14.659 14.659 prepare_preconditioner 11 7.9 0.000 0.000 13.723 13.723 make_preconditioner 11 8.9 0.000 0.000 13.723 13.723 sum_up_and_integrate 119 10.3 0.772 0.772 13.409 13.409 integrate_v_rspace 119 11.3 0.093 0.093 12.637 12.637 make_full_inverse_cholesky 11 9.9 0.000 0.000 12.576 12.576 ot_mini 108 10.5 0.001 0.001 11.274 11.274 make_m2s 4572 13.5 0.045 0.045 10.728 10.728 grid_integrate_task_list 119 12.3 10.388 10.388 10.388 10.388 pw_transfer 1439 11.6 0.070 0.070 6.075 6.075 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 6.074 6.074 fft_wrap_pw1pw2 1201 12.6 0.006 0.006 5.872 5.872 qs_ot_get_derivative 108 11.5 0.001 0.001 5.842 5.842 dbcsr_make_dense_low 5837 15.5 0.068 0.068 5.623 5.623 make_dense_data 5837 16.5 5.034 5.034 5.542 5.542 make_images 4572 14.5 2.136 2.136 5.492 5.492 ot_diis_step 108 11.5 0.004 0.004 5.428 5.428 dbcsr_make_images_dense 3978 14.8 0.017 0.017 4.950 4.950 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 4.945 4.945 apply_single 119 13.6 0.000 0.000 4.945 4.945 fft_wrap_pw1pw2_140 487 13.2 0.404 0.404 4.889 4.889 multiply_cannon 2286 13.5 0.172 0.172 4.512 4.512 cp_fm_cholesky_decompose 22 10.9 4.304 4.304 4.304 4.304 multiply_cannon_loop 2286 14.5 0.037 0.037 4.063 4.063 multiply_cannon_multrec 2286 15.5 3.977 3.977 4.025 4.025 cp_fm_cholesky_invert 11 10.9 4.012 4.012 4.012 4.012 init_scf_run 11 5.9 0.002 0.002 3.818 3.818 scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.816 3.816 dbcsr_complete_redistribute 329 12.2 1.942 1.942 3.742 3.742 dbcsr_copy 2102 12.0 0.218 0.218 3.408 3.408 wfi_extrapolate 11 7.9 0.001 0.001 3.340 3.340 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 3.313 3.313 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.251 3.251 density_rs2pw 119 9.7 0.005 0.005 3.250 3.250 dbcsr_copy_into_existing 22 7.9 3.157 3.157 3.157 3.157 copy_dbcsr_to_fm 153 11.3 0.002 0.002 3.060 3.060 fft3d_s 1202 14.6 3.000 3.000 3.005 3.005 qs_create_task_list 11 7.9 0.000 0.000 2.884 2.884 generate_qs_task_list 11 8.9 1.970 1.970 2.884 2.884 qs_ot_get_p 119 10.4 0.001 0.001 2.798 2.798 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.607 2.607 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 2.453 2.453 build_core_hamiltonian_matrix 11 6.9 0.000 0.000 2.394 2.394 dbcsr_data_release 279534 16.0 2.162 2.162 2.162 2.162 potential_pw2rs 119 12.3 0.044 0.044 2.156 2.156 pw_poisson_solve 119 10.3 0.328 0.328 1.928 1.928 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.926 1.926 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.835 1.835 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.786 1.786 cp_fm_upper_to_full 72 14.2 1.752 1.752 1.752 1.752 ------------------------------------------------------------------------------- From /workspace/artifacts/H2O-64_32mpi.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.008 0.024 44.811 44.820 qs_mol_dyn_low 1 2.0 0.003 0.004 44.661 44.665 qs_forces 11 3.9 0.001 0.001 44.620 44.621 qs_energies 11 4.9 0.001 0.002 41.736 41.738 scf_env_do_scf 11 5.9 0.000 0.002 38.238 38.238 scf_env_do_scf_inner_loop 108 6.5 0.003 0.020 35.338 35.339 velocity_verlet 10 3.0 0.002 0.003 26.652 26.653 rebuild_ks_matrix 119 8.3 0.000 0.001 16.059 16.271 qs_ks_build_kohn_sham_matrix 119 9.3 0.016 0.020 16.058 16.270 qs_ks_update_qs_env 119 7.6 0.001 0.001 14.264 14.457 dbcsr_multiply_generic 2286 12.5 0.072 0.080 13.207 13.565 qs_rho_update_rho_low 119 7.7 0.001 0.001 13.392 13.400 calculate_rho_elec 119 8.7 0.030 0.032 13.392 13.399 sum_up_and_integrate 119 10.3 0.034 0.038 11.732 11.747 integrate_v_rspace 119 11.3 0.004 0.005 11.697 11.712 multiply_cannon 2286 13.5 0.137 0.170 9.866 10.746 qs_scf_new_mos 108 7.5 0.001 0.001 10.374 10.580 qs_scf_loop_do_ot 108 8.5 0.001 0.001 10.374 10.579 multiply_cannon_loop 2286 14.5 0.094 0.113 9.374 10.279 ot_scf_mini 108 9.5 0.002 0.003 9.755 9.958 grid_collocate_task_list 119 9.7 8.950 9.242 8.950 9.242 mp_waitall_1 158411 16.6 7.682 8.573 7.682 8.573 grid_integrate_task_list 119 12.3 8.006 8.144 8.006 8.144 multiply_cannon_metrocomm3 18288 15.5 0.037 0.043 5.603 6.780 ot_mini 108 10.5 0.001 0.001 5.653 5.871 rs_pw_transfer 974 11.9 0.011 0.013 4.058 4.449 density_rs2pw 119 9.7 0.006 0.007 3.876 4.271 pw_transfer 1439 11.6 0.110 0.122 4.213 4.250 fft_wrap_pw1pw2 1201 12.6 0.010 0.011 4.038 4.080 fft_wrap_pw1pw2_140 487 13.2 0.286 0.298 3.538 3.613 potential_pw2rs 119 12.3 0.006 0.007 3.252 3.264 multiply_cannon_multrec 18288 15.5 2.921 3.223 2.931 3.237 fft3d_ps 1201 14.6 1.288 1.369 3.128 3.161 qs_ot_get_derivative 108 11.5 0.001 0.001 2.854 3.050 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.680 2.893 apply_single 119 13.6 0.000 0.001 2.680 2.893 init_scf_loop 11 6.9 0.000 0.000 2.887 2.887 ot_diis_step 108 11.5 0.003 0.004 2.777 2.777 init_scf_run 11 5.9 0.000 0.005 2.503 2.503 scf_env_initial_rho_setup 11 6.9 0.000 0.004 2.502 2.503 wfi_extrapolate 11 7.9 0.001 0.001 2.271 2.272 make_m2s 4572 13.5 0.045 0.049 2.164 2.211 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.926 1.944 make_images 4572 14.5 0.116 0.121 1.838 1.885 mp_waitany 9880 13.7 1.145 1.527 1.145 1.527 qs_ot_get_p 119 10.4 0.001 0.001 1.248 1.506 mp_sum_l 11218 13.2 0.739 1.392 0.739 1.392 rs_pw_transfer_RS2PW_140 130 11.5 0.212 0.241 0.909 1.307 multiply_cannon_metrocomm1 18288 15.5 0.019 0.021 0.546 1.206 rs_pw_transfer_PW2RS_140 130 13.9 0.375 0.401 1.144 1.189 mp_alltoall_z22v 1201 16.6 0.945 1.179 0.945 1.179 prepare_preconditioner 11 7.9 0.000 0.000 1.106 1.128 make_preconditioner 11 8.9 0.000 0.000 1.106 1.128 make_images_data 4572 15.5 0.035 0.042 1.007 1.097 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 0.929 1.046 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.003 1.028 hybrid_alltoall_any 4725 16.4 0.065 0.214 0.909 1.004 x_to_yz 476 15.9 0.483 0.535 0.940 0.968 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.963 0.965 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 0.885 0.963 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.851 0.930 yz_to_x 487 15.3 0.371 0.465 0.854 0.901 ------------------------------------------------------------------------------- Plot: name="H2O-64_timings_32omp", title="Timings of H2O-64 with 32 OpenMP Threads", ylabel="time [s]" PlotPoint: plot="H2O-64_timings_32omp", name="rest", label="rest", y=43.679, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=14.659, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=10.388, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="make_dense_data", label="make_dense_data", y=5.034, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="cp_fm_cholesky_decompose", label="cp_fm_cholesky_decompose", y=4.304, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="cp_fm_cholesky_invert", label="cp_fm_cholesky_invert", y=4.012, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=3.977, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="mp_waitall_1", label="mp_waitall_1", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="fft3d_ps", label="fft3d_ps", y=0.0, yerr=0.0 Plot: name="H2O-64_timings_32mpi", title="Timings of H2O-64 with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="H2O-64_timings_32mpi", name="rest", label="rest", y=15.964000000000002, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=8.95, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=8.006, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="make_dense_data", label="make_dense_data", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="cp_fm_cholesky_decompose", label="cp_fm_cholesky_decompose", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="cp_fm_cholesky_invert", label="cp_fm_cholesky_invert", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=2.921, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=7.682, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="fft3d_ps", label="fft3d_ps", y=1.288, yerr=0.0 Running H2O-64_nonortho.inp with 1 threads and 32 ranks... done. Running H2O-64_nonortho.inp with 32 threads and 1 ranks... done. From /workspace/artifacts/H2O-64_nonortho_32omp.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.035 0.035 109.638 109.638 qs_mol_dyn_low 1 2.0 0.002 0.002 108.976 108.976 qs_forces 11 3.9 0.001 0.001 108.937 108.937 qs_energies 11 4.9 0.001 0.001 101.389 101.389 scf_env_do_scf 11 5.9 0.001 0.001 89.033 89.033 scf_env_do_scf_inner_loop 96 6.5 0.009 0.009 71.397 71.397 velocity_verlet 10 3.0 0.002 0.002 70.376 70.376 rebuild_ks_matrix 107 8.3 0.001 0.001 33.601 33.601 qs_ks_build_kohn_sham_matrix 107 9.3 0.011 0.011 33.600 33.600 qs_rho_update_rho_low 107 7.7 0.000 0.000 31.163 31.163 calculate_rho_elec 107 8.7 0.853 0.853 31.163 31.163 qs_ks_update_qs_env 107 7.6 0.001 0.001 30.268 30.268 grid_collocate_task_list 107 9.7 27.145 27.145 27.145 27.145 sum_up_and_integrate 107 10.3 0.698 0.698 26.853 26.853 integrate_v_rspace 107 11.3 0.101 0.101 26.155 26.155 grid_integrate_task_list 107 12.3 24.402 24.402 24.402 24.402 init_scf_loop 11 6.9 0.000 0.000 17.505 17.505 dbcsr_multiply_generic 1966 12.4 0.147 0.147 17.316 17.316 qs_scf_new_mos 96 7.5 0.001 0.001 16.631 16.631 qs_scf_loop_do_ot 96 8.5 0.001 0.001 16.630 16.630 ot_scf_mini 96 9.5 0.002 0.002 15.484 15.484 prepare_preconditioner 11 7.9 0.000 0.000 13.526 13.526 make_preconditioner 11 8.9 0.000 0.000 13.526 13.526 make_full_inverse_cholesky 11 9.9 0.000 0.000 12.389 12.389 ot_mini 96 10.5 0.001 0.001 10.034 10.034 make_m2s 3932 13.4 0.039 0.039 9.820 9.820 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 6.571 6.571 pw_transfer 1295 11.6 0.056 0.056 5.519 5.519 fft_wrap_pw1pw2 1081 12.6 0.006 0.006 5.342 5.342 init_scf_run 11 5.9 0.002 0.002 5.191 5.191 scf_env_initial_rho_setup 11 6.9 0.000 0.000 5.189 5.189 qs_ot_get_derivative 96 11.5 0.001 0.001 5.117 5.117 make_images 3932 14.4 1.977 1.977 5.112 5.112 dbcsr_make_dense_low 4961 15.5 0.056 0.056 5.086 5.086 make_dense_data 4961 16.5 4.469 4.469 5.018 5.018 ot_diis_step 96 11.5 0.003 0.003 4.915 4.915 fft_wrap_pw1pw2_140 439 13.2 0.460 0.460 4.641 4.641 wfi_extrapolate 11 7.9 0.001 0.001 4.591 4.591 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 4.558 4.558 apply_single 107 13.6 0.000 0.000 4.558 4.558 dbcsr_make_images_dense 3386 14.7 0.014 0.014 4.455 4.455 cp_fm_cholesky_decompose 22 10.9 4.226 4.226 4.226 4.226 multiply_cannon 1966 13.4 0.150 0.150 4.207 4.207 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 4.167 4.167 cp_fm_cholesky_invert 11 10.9 3.949 3.949 3.949 3.949 multiply_cannon_loop 1966 14.4 0.033 0.033 3.814 3.814 multiply_cannon_multrec 1966 15.4 3.733 3.733 3.780 3.780 dbcsr_complete_redistribute 317 12.2 1.905 1.905 3.691 3.691 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.690 3.690 dbcsr_copy 1855 11.9 0.235 0.235 3.569 3.569 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 3.379 3.379 qs_create_task_list 11 7.9 0.000 0.000 3.316 3.316 generate_qs_task_list 11 8.9 2.404 2.404 3.316 3.316 dbcsr_copy_into_existing 22 7.9 3.279 3.279 3.279 3.279 density_rs2pw 107 9.7 0.004 0.004 3.164 3.164 copy_dbcsr_to_fm 147 11.2 0.002 0.002 3.050 3.050 fft3d_s 1082 14.6 2.656 2.656 2.660 2.660 qs_ot_get_p 107 10.4 0.001 0.001 2.510 2.510 build_core_hamiltonian_matrix 11 6.9 0.000 0.000 2.451 2.451 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 2.384 2.384 ------------------------------------------------------------------------------- From /workspace/artifacts/H2O-64_nonortho_32mpi.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.007 0.027 69.711 69.721 qs_mol_dyn_low 1 2.0 0.003 0.003 69.587 69.591 qs_forces 11 3.9 0.001 0.001 69.546 69.547 qs_energies 11 4.9 0.001 0.001 64.879 64.881 scf_env_do_scf 11 5.9 0.000 0.002 60.112 60.113 scf_env_do_scf_inner_loop 96 6.5 0.002 0.017 55.674 55.675 velocity_verlet 10 3.0 0.002 0.003 41.526 41.527 rebuild_ks_matrix 107 8.3 0.000 0.001 30.001 30.109 qs_ks_build_kohn_sham_matrix 107 9.3 0.014 0.015 30.000 30.109 qs_rho_update_rho_low 107 7.7 0.000 0.001 26.600 26.616 calculate_rho_elec 107 8.7 0.027 0.028 26.599 26.616 qs_ks_update_qs_env 107 7.6 0.001 0.001 26.409 26.510 sum_up_and_integrate 107 10.3 0.033 0.036 26.372 26.398 integrate_v_rspace 107 11.3 0.004 0.005 26.338 26.365 grid_integrate_task_list 107 12.3 22.678 23.089 22.678 23.089 grid_collocate_task_list 107 9.7 21.777 22.483 21.777 22.483 dbcsr_multiply_generic 1966 12.4 0.064 0.069 10.664 10.860 qs_scf_new_mos 96 7.5 0.001 0.001 8.348 8.425 qs_scf_loop_do_ot 96 8.5 0.001 0.001 8.347 8.425 multiply_cannon 1966 13.4 0.128 0.140 7.708 8.146 ot_scf_mini 96 9.5 0.002 0.002 7.814 7.887 multiply_cannon_loop 1966 14.4 0.084 0.089 7.213 7.668 mp_waitall_1 136719 16.5 5.604 6.268 5.604 6.268 rs_pw_transfer 878 11.9 0.010 0.012 4.449 5.127 density_rs2pw 107 9.7 0.005 0.006 4.326 5.005 ot_mini 96 10.5 0.001 0.001 4.574 4.655 multiply_cannon_metrocomm3 15728 15.4 0.033 0.035 3.903 4.585 init_scf_loop 11 6.9 0.000 0.000 4.425 4.426 pw_transfer 1295 11.6 0.100 0.110 3.824 3.867 init_scf_run 11 5.9 0.000 0.004 3.757 3.757 scf_env_initial_rho_setup 11 6.9 0.000 0.003 3.757 3.757 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.714 3.726 fft_wrap_pw1pw2 1081 12.6 0.009 0.010 3.665 3.712 wfi_extrapolate 11 7.9 0.001 0.001 3.413 3.413 fft_wrap_pw1pw2_140 439 13.2 0.260 0.276 3.215 3.290 potential_pw2rs 107 12.3 0.006 0.006 2.894 2.902 fft3d_ps 1081 14.6 1.166 1.233 2.830 2.867 multiply_cannon_multrec 15728 15.4 2.651 2.788 2.660 2.796 mp_waitany 8968 13.7 1.970 2.624 1.970 2.624 qs_ot_get_derivative 96 11.5 0.001 0.001 2.401 2.474 rs_pw_transfer_RS2PW_140 118 11.5 0.186 0.207 1.750 2.437 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 2.127 2.229 apply_single 107 13.6 0.000 0.000 2.127 2.229 ot_diis_step 96 11.5 0.003 0.003 2.156 2.156 make_m2s 3932 13.4 0.040 0.045 1.955 2.020 make_images 3932 14.4 0.104 0.117 1.660 1.729 mp_alltoall_d11v 1998 13.7 0.906 1.490 0.906 1.490 ------------------------------------------------------------------------------- Plot: name="H2O-64_nonortho_timings_32omp", title="Timings of H2O-64_nonortho with 32 OpenMP Threads", ylabel="time [s]" PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="rest", label="rest", y=41.714, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=27.145, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=24.402, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="make_dense_data", label="make_dense_data", y=4.469, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="cp_fm_cholesky_decompose", label="cp_fm_cholesky_decompose", y=4.226, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="cp_fm_cholesky_invert", label="cp_fm_cholesky_invert", y=3.949, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=3.733, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="mp_waitall_1", label="mp_waitall_1", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="mp_waitany", label="mp_waitany", y=0.0, yerr=0.0 Plot: name="H2O-64_nonortho_timings_32mpi", title="Timings of H2O-64_nonortho with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="rest", label="rest", y=15.031000000000006, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=21.777, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=22.678, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="make_dense_data", label="make_dense_data", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="cp_fm_cholesky_decompose", label="cp_fm_cholesky_decompose", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="cp_fm_cholesky_invert", label="cp_fm_cholesky_invert", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=2.651, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=5.604, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="mp_waitany", label="mp_waitany", y=1.97, yerr=0.0 Running H2O-hyb.inp with 1 threads and 32 ranks... done. Running H2O-hyb.inp with 32 threads and 1 ranks... done. From /workspace/artifacts/H2O-hyb_32omp.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.194 0.194 104.254 104.254 qs_energies 1 2.0 0.000 0.000 103.419 103.419 scf_env_do_scf 1 3.0 0.000 0.000 102.302 102.302 qs_ks_update_qs_env 8 5.0 0.000 0.000 97.075 97.075 rebuild_ks_matrix 7 6.0 0.000 0.000 97.021 97.021 qs_ks_build_kohn_sham_matrix 7 7.0 0.001 0.001 97.021 97.021 hfx_ks_matrix 7 8.0 0.000 0.000 88.032 88.032 integrate_four_center 7 9.0 1.569 1.569 88.007 88.007 integrate_four_center_main 7 10.0 0.746 0.746 80.527 80.527 integrate_four_center_bin 447 11.0 79.780 79.780 79.780 79.780 scf_env_do_scf_inner_loop 7 4.0 0.001 0.001 56.188 56.188 init_scf_loop 1 4.0 0.000 0.000 46.103 46.103 integrate_four_center_load 7 10.0 0.006 0.006 5.664 5.664 hfx_load_balance 1 11.0 0.001 0.001 5.657 5.657 qs_vxc_create 14 8.0 0.000 0.000 3.128 3.128 xc_vxc_pw_create 14 9.0 0.116 0.116 3.128 3.128 hfx_load_balance_bin 1 12.0 2.822 2.822 2.822 2.822 hfx_load_balance_count 1 12.0 2.818 2.818 2.818 2.818 calculate_rho_elec 15 7.4 0.118 0.118 2.532 2.532 prepare_preconditioner 1 5.0 0.000 0.000 2.514 2.514 make_preconditioner 1 6.0 0.000 0.000 2.514 2.514 xc_rho_set_and_dset_create 14 10.0 0.094 0.094 2.370 2.370 admm_mo_calc_rho_aux 7 8.0 0.000 0.000 2.179 2.179 ------------------------------------------------------------------------------- From /workspace/artifacts/H2O-hyb_32mpi.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.217 0.244 96.285 96.298 qs_energies 1 2.0 0.000 0.000 95.885 95.892 scf_env_do_scf 1 3.0 0.000 0.000 95.483 95.483 qs_ks_update_qs_env 8 5.0 0.000 0.000 93.519 93.519 rebuild_ks_matrix 7 6.0 0.000 0.000 93.511 93.512 qs_ks_build_kohn_sham_matrix 7 7.0 0.001 0.001 93.511 93.512 hfx_ks_matrix 7 8.0 0.000 0.001 87.994 87.996 integrate_four_center 7 9.0 0.053 0.338 87.985 87.986 integrate_four_center_main 7 10.0 0.003 0.003 78.527 80.646 integrate_four_center_bin 448 11.0 78.525 80.644 78.525 80.644 scf_env_do_scf_inner_loop 7 4.0 0.000 0.001 53.626 53.626 init_scf_loop 1 4.0 0.000 0.000 41.856 41.856 integrate_four_center_load 7 10.0 0.000 0.000 5.625 5.626 hfx_load_balance 1 11.0 0.001 0.001 5.625 5.626 mp_sync 70 11.3 3.159 4.652 3.159 4.652 hfx_load_balance_count 1 12.0 2.758 2.819 2.758 2.819 hfx_load_balance_bin 1 12.0 2.757 2.802 2.757 2.802 qs_vxc_create 14 8.0 0.000 0.000 2.554 2.554 xc_vxc_pw_create 14 9.0 0.007 0.007 2.554 2.554 xc_rho_set_and_dset_create 14 10.0 0.010 0.011 1.980 2.131 ------------------------------------------------------------------------------- Plot: name="H2O-hyb_timings_32omp", title="Timings of H2O-hyb with 32 OpenMP Threads", ylabel="time [s]" PlotPoint: plot="H2O-hyb_timings_32omp", name="rest", label="rest", y=16.325000000000003, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="integrate_four_center_bin", label="integrate_four_center_bin", y=79.78, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="hfx_load_balance_bin", label="hfx_load_balance_bin", y=2.822, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="hfx_load_balance_count", label="hfx_load_balance_count", y=2.818, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="integrate_four_center", label="integrate_four_center", y=1.569, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="integrate_four_center_main", label="integrate_four_center_main", y=0.746, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="CP2K", label="CP2K", y=0.194, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="mp_sync", label="mp_sync", y=0.0, yerr=0.0 Plot: name="H2O-hyb_timings_32mpi", title="Timings of H2O-hyb with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="H2O-hyb_timings_32mpi", name="rest", label="rest", y=8.812999999999988, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="integrate_four_center_bin", label="integrate_four_center_bin", y=78.525, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="hfx_load_balance_bin", label="hfx_load_balance_bin", y=2.757, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="hfx_load_balance_count", label="hfx_load_balance_count", y=2.758, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="integrate_four_center", label="integrate_four_center", y=0.053, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="integrate_four_center_main", label="integrate_four_center_main", y=0.003, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="CP2K", label="CP2K", y=0.217, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="mp_sync", label="mp_sync", y=3.159, yerr=0.0 Running GW_PBE_4benzene.inp with 1 threads and 32 ranks... done. Running GW_PBE_4benzene.inp with 32 threads and 1 ranks... done. From /workspace/artifacts/GW_PBE_4benzene_32omp.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.013 86.433 86.433 qs_energies 1 2.0 0.000 0.000 86.037 86.037 mp2_main 1 3.0 0.000 0.000 83.162 83.162 mp2_gpw_main 1 4.0 0.000 0.000 83.050 83.050 rpa_ri_compute_en 1 5.0 0.000 0.000 79.114 79.114 rpa_num_int 1 6.0 0.001 0.001 79.109 79.109 compute_mat_P_omega 1 7.0 0.003 0.003 69.278 69.278 compute_mat_P_omega_contract 10 8.0 8.828 8.828 69.068 69.068 dbt_total 2336 9.6 0.011 0.011 55.562 55.562 dbt_contract 787 11.0 0.033 0.033 48.766 48.766 dbt_tas_total 1149 12.2 0.195 0.195 47.975 47.975 dbt_tas_multiply 807 12.1 0.002 0.002 46.546 46.546 dbt_tas_dbm 807 14.1 0.003 0.003 40.220 40.220 dbm_multiply 807 16.1 40.212 40.212 40.212 40.212 dbt_tas_mm_1N 524 15.1 0.001 0.001 32.737 32.737 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 31.409 31.409 compute_mat_P_omega_calc_M_occ 250 9.0 8.877 8.877 16.629 16.629 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 6.735 6.735 dbt_tas_mm_2 251 15.0 0.001 0.001 5.983 5.983 dbt_copy 1103 10.7 0.079 0.079 5.352 5.352 compute_QP_energies 1 7.0 0.000 0.000 5.083 5.083 compute_self_energy_cubic_gw 1 8.0 0.053 0.053 5.082 5.082 contract_cubic_gw 21 9.0 0.000 0.000 4.147 4.147 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 3.928 3.928 dbt_tas_reserve_blocks_index 3261 14.3 0.144 0.144 3.286 3.286 dbm_reserve_blocks 3628 15.3 3.215 3.215 3.215 3.215 scf_env_do_scf 1 3.0 0.000 0.000 2.714 2.714 scf_env_do_scf_inner_loop 17 4.0 0.002 0.002 2.714 2.714 dbt_reserve_blocks_index 2280 13.1 0.052 0.052 2.506 2.506 dbt_reserve_blocks_index_array 2222 12.2 0.009 0.009 2.464 2.464 dbt_tas_reshape 367 15.0 0.006 0.006 2.197 2.197 dbt_tas_copy 574 11.4 1.305 1.305 2.137 2.137 dbt_crop 1042 12.0 1.358 1.358 2.118 2.118 get_2c_integrals 1 6.0 0.000 0.000 2.066 2.066 convert_to_new_pgrid 2421 14.1 0.132 0.132 2.010 2.010 compute_W_cubic_GW 10 7.0 0.010 0.010 1.957 1.957 rpa_num_int_RPA_matrix_operati 10 7.0 0.000 0.000 1.943 1.943 dbm_copy 1614 15.1 1.878 1.878 1.878 1.878 dbt_reshape 278 11.9 0.916 0.916 1.761 1.761 ------------------------------------------------------------------------------- From /workspace/artifacts/GW_PBE_4benzene_32mpi.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.006 0.023 29.683 29.694 qs_energies 1 2.0 0.000 0.000 29.589 29.591 mp2_main 1 3.0 0.000 0.001 28.686 28.688 mp2_gpw_main 1 4.0 0.000 0.000 28.653 28.655 rpa_ri_compute_en 1 5.0 0.000 0.000 27.415 27.417 rpa_num_int 1 6.0 0.000 0.002 27.415 27.417 dbt_total 2336 9.6 0.011 0.012 24.350 24.354 compute_mat_P_omega 1 7.0 0.001 0.005 23.392 23.394 compute_mat_P_omega_contract 10 8.0 0.408 0.418 23.288 23.290 dbt_contract 787 11.0 0.025 0.026 18.307 18.309 dbt_tas_total 1149 12.2 0.050 0.055 16.421 16.421 dbt_tas_multiply 807 12.1 0.002 0.002 16.368 16.370 dbt_tas_dbm 807 14.1 0.003 0.003 12.334 12.341 dbm_multiply 807 16.1 9.682 10.401 9.682 10.401 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 6.992 6.992 compute_mat_P_omega_calc_M_occ 250 9.0 0.387 0.396 6.805 6.805 dbt_tas_mm_2 251 15.0 0.001 0.001 5.878 5.878 dbt_copy 1111 10.7 0.011 0.012 5.392 5.542 dbt_reshape 1098 11.7 2.109 2.254 5.137 5.296 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 4.960 4.960 mp_sync 8706 11.6 4.070 4.923 4.070 4.923 dbt_tas_mm_1N 524 15.1 0.001 0.002 4.420 4.890 compute_QP_energies 1 7.0 0.000 0.000 2.517 2.518 compute_self_energy_cubic_gw 1 8.0 0.002 0.003 2.516 2.517 dbt_communicate_buffer 1098 12.7 0.053 0.057 2.377 2.497 mp_waitall_2 3776 15.3 2.329 2.486 2.329 2.486 contract_cubic_gw 21 9.0 0.000 0.000 2.003 2.003 dbt_reserve_blocks_index 2849 13.1 0.067 0.072 1.539 1.662 dbt_reserve_blocks_index_array 2791 12.2 0.010 0.011 1.532 1.655 dbt_tas_reserve_blocks_index 3300 14.5 0.115 0.124 1.506 1.621 dbm_reserve_blocks 3696 15.4 1.478 1.591 1.478 1.591 dbt_crop 1042 12.0 0.891 0.986 1.363 1.480 mp2_ri_gpw_compute_in 1 5.0 0.000 0.001 1.236 1.236 dbt_tas_replicate 396 14.1 0.529 0.691 1.050 1.104 compute_mat_P_omega_copy_M_vir 250 9.0 0.001 0.001 0.923 0.927 convert_to_new_pgrid 2421 14.1 0.023 0.027 0.782 0.904 parallel_gemm_fm 105 8.4 0.000 0.000 0.875 0.885 parallel_gemm_fm_cosma 105 9.4 0.875 0.885 0.875 0.885 dbm_copy 1608 15.1 0.753 0.878 0.753 0.878 scf_env_do_scf 1 3.0 0.000 0.000 0.867 0.867 scf_env_do_scf_inner_loop 17 4.0 0.000 0.002 0.867 0.867 compute_mat_P_omega_copy_M_occ 250 9.0 0.001 0.001 0.861 0.863 compute_W_cubic_GW 10 7.0 0.001 0.001 0.678 0.682 dbm_add 807 14.1 0.557 0.604 0.557 0.604 mp_bcast_im 6 9.7 0.580 0.601 0.580 0.601 mp_max_i 1995 9.8 0.462 0.595 0.462 0.595 ------------------------------------------------------------------------------- Plot: name="GW_PBE_4benzene_timings_32omp", title="Timings of GW_PBE_4benzene with 32 OpenMP Threads", ylabel="time [s]" PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="rest", label="rest", y=22.507000000000005, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbm_multiply", label="dbm_multiply", y=40.212, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="compute_mat_P_omega_calc_M_occ", label="compute_mat_P_omega_calc_M_occ", y=8.877, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="compute_mat_P_omega_contract", label="compute_mat_P_omega_contract", y=8.828, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=3.215, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbm_copy", label="dbm_copy", y=1.878, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbt_reshape", label="dbt_reshape", y=0.916, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="mp_sync", label="mp_sync", y=0.0, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="mp_waitall_2", label="mp_waitall_2", y=0.0, yerr=0.0 Plot: name="GW_PBE_4benzene_timings_32mpi", title="Timings of GW_PBE_4benzene with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="rest", label="rest", y=8.466999999999999, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbm_multiply", label="dbm_multiply", y=9.682, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="compute_mat_P_omega_calc_M_occ", label="compute_mat_P_omega_calc_M_occ", y=0.387, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="compute_mat_P_omega_contract", label="compute_mat_P_omega_contract", y=0.408, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=1.478, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbm_copy", label="dbm_copy", y=0.753, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbt_reshape", label="dbt_reshape", y=2.109, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="mp_sync", label="mp_sync", y=4.07, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="mp_waitall_2", label="mp_waitall_2", y=2.329, yerr=0.0 Running RI-HFX_H2O-32.inp with 1 threads and 32 ranks... done. Running RI-HFX_H2O-32.inp with 32 threads and 1 ranks... done. From /workspace/artifacts/RI-HFX_H2O-32_32omp.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.018 365.139 365.139 qs_forces 1 2.0 0.000 0.000 364.585 364.585 rebuild_ks_matrix 7 6.6 0.000 0.000 363.186 363.186 qs_ks_build_kohn_sham_matrix 7 7.6 0.001 0.001 363.186 363.186 hfx_ks_matrix 7 8.6 0.000 0.000 361.128 361.128 hfx_ri_update_ks 7 9.6 0.000 0.000 325.174 325.174 hfx_ri_update_ks_Pmat 7 10.6 31.169 31.169 325.165 325.165 dbt_total 783 11.1 0.005 0.005 307.403 307.403 dbt_contract 207 12.4 0.030 0.030 289.362 289.362 dbt_tas_total 317 14.0 1.536 1.536 288.142 288.142 qs_energies 1 3.0 0.000 0.000 284.823 284.823 scf_env_do_scf 1 4.0 0.000 0.000 284.543 284.543 dbt_tas_multiply 216 13.5 0.001 0.001 284.389 284.389 qs_ks_update_qs_env 8 6.0 0.000 0.000 283.476 283.476 dbt_tas_dbm 216 15.5 0.001 0.001 275.898 275.898 dbm_multiply 216 17.5 275.895 275.895 275.895 275.895 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 270.625 270.625 dbt_tas_mm_2 91 16.5 0.001 0.001 262.334 262.334 scf_env_do_scf_inner_loop 6 5.0 0.001 0.001 182.858 182.858 init_scf_loop 2 5.0 0.000 0.000 101.682 101.682 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 79.713 79.713 hfx_ri_update_forces 1 7.0 1.607 1.607 35.951 35.951 hfx_ri_forces_Pmat_3c 1 8.0 4.725 4.725 19.385 19.385 dbt_copy 409 11.7 0.028 0.028 14.282 14.282 precalc_derivatives 1 8.0 2.206 2.206 12.626 12.626 dbt_reshape 132 13.2 6.130 6.130 10.097 10.097 dbt_tas_mm_3T 77 17.1 0.000 0.000 9.336 9.336 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 9.139 9.139 ------------------------------------------------------------------------------- From /workspace/artifacts/RI-HFX_H2O-32_32mpi.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.007 0.027 41.511 41.521 qs_forces 1 2.0 0.000 0.000 41.381 41.382 rebuild_ks_matrix 7 6.6 0.000 0.000 40.683 40.686 qs_ks_build_kohn_sham_matrix 7 7.6 0.001 0.002 40.683 40.686 hfx_ks_matrix 7 8.6 0.000 0.000 39.582 39.592 dbt_total 783 11.1 0.005 0.005 34.876 34.878 dbt_contract 207 12.4 0.020 0.022 27.613 27.649 dbt_tas_total 317 14.0 0.032 0.048 25.183 25.183 dbt_tas_multiply 216 13.5 0.001 0.001 24.654 24.654 hfx_ri_update_ks 7 9.6 0.000 0.000 24.239 24.240 hfx_ri_update_ks_Pmat 7 10.6 1.197 1.258 24.225 24.228 qs_energies 1 3.0 0.000 0.000 22.989 22.989 scf_env_do_scf 1 4.0 0.000 0.001 22.852 22.852 qs_ks_update_qs_env 8 6.0 0.000 0.000 22.317 22.318 dbt_tas_dbm 216 15.5 0.001 0.001 20.759 20.764 dbm_multiply 216 17.5 18.528 19.610 18.528 19.610 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 18.382 18.382 hfx_ri_update_forces 1 7.0 0.057 0.060 15.342 15.352 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 12.801 12.801 hfx_ri_update_ks_Pmat_KS 63 11.6 0.000 0.001 11.588 11.588 hfx_ri_forces_Pmat_3c 1 8.0 0.166 0.176 11.044 11.044 init_scf_loop 2 5.0 0.000 0.000 10.051 10.051 dbt_tas_mm_2 91 16.5 0.001 0.001 9.662 9.662 dbt_copy 421 11.8 0.009 0.011 6.345 6.457 dbt_tas_mm_3T 77 17.1 0.000 0.000 5.822 6.239 mp_sync 2677 13.0 3.955 6.100 3.955 6.100 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 4.838 4.838 dbt_reshape 252 12.8 2.193 2.250 4.299 4.393 dbt_tas_mm_3N 37 15.4 0.000 0.000 3.798 3.930 precalc_derivatives 1 8.0 0.078 0.083 3.281 3.281 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 3.063 3.063 dbt_tas_reserve_blocks_index 1251 15.5 0.219 0.229 2.504 2.679 dbm_reserve_blocks 1375 16.5 2.370 2.536 2.370 2.536 dbt_crop 372 13.7 1.682 1.760 2.311 2.440 dbt_reserve_blocks_index 938 14.4 0.096 0.102 1.986 2.121 dbt_reserve_blocks_index_array 915 13.4 0.005 0.005 1.964 2.099 build_3c_derivatives 3 9.0 0.222 0.239 1.829 1.835 mp_waitall_2 1000 16.4 1.594 1.657 1.594 1.657 hfx_ri_pre_scf_Pmat_RIx3C 9 13.0 0.000 0.000 1.517 1.520 dbt_tas_copy 169 12.8 0.797 0.826 1.404 1.487 dbt_communicate_buffer 252 13.8 0.012 0.013 1.406 1.456 convert_to_new_pgrid 648 15.5 0.035 0.069 1.235 1.336 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 1.317 1.319 dbm_copy 452 16.3 1.073 1.176 1.073 1.176 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 0.845 0.850 ------------------------------------------------------------------------------- Plot: name="RI-HFX_H2O-32_timings_32omp", title="Timings of RI-HFX_H2O-32 with 32 OpenMP Threads", ylabel="time [s]" PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="rest", label="rest", y=45.01400000000001, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="dbm_multiply", label="dbm_multiply", y=275.895, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=31.169, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="dbt_reshape", label="dbt_reshape", y=6.13, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="hfx_ri_forces_Pmat_3c", label="hfx_ri_forces_Pmat_3c", y=4.725, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="precalc_derivatives", label="precalc_derivatives", y=2.206, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="mp_sync", label="mp_sync", y=0.0, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=0.0, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="dbt_crop", label="dbt_crop", y=0.0, yerr=0.0 Plot: name="RI-HFX_H2O-32_timings_32mpi", title="Timings of RI-HFX_H2O-32 with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="rest", label="rest", y=11.342000000000006, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="dbm_multiply", label="dbm_multiply", y=18.528, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=1.197, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="dbt_reshape", label="dbt_reshape", y=2.193, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="hfx_ri_forces_Pmat_3c", label="hfx_ri_forces_Pmat_3c", y=0.166, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="precalc_derivatives", label="precalc_derivatives", y=0.078, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="mp_sync", label="mp_sync", y=3.955, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=2.37, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="dbt_crop", label="dbt_crop", y=1.682, yerr=0.0 Running RI-MP2_ammonia.inp with 1 threads and 32 ranks... done. Running RI-MP2_ammonia.inp with 32 threads and 1 ranks... done. From /workspace/artifacts/RI-MP2_ammonia_32omp.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.014 228.156 228.156 qs_energies 1 2.0 0.000 0.000 227.963 227.963 mp2_main 1 3.0 0.000 0.000 223.237 223.237 mp2_gpw_main 1 4.0 0.001 0.001 222.807 222.807 mp2_ri_gpw_compute_in 1 5.0 0.373 0.373 180.765 180.765 mp2_ri_gpw_compute_in_loop 1 6.0 0.009 0.009 169.440 169.440 mp2_eri_3c_integrate_gpw 2656 7.0 0.012 0.012 138.360 138.360 integrate_v_rspace 2666 8.0 0.608 0.608 125.492 125.492 grid_integrate_task_list 2666 9.0 122.927 122.927 122.927 122.927 mp2_ri_gpw_compute_en 1 5.0 0.087 0.087 42.020 42.020 mp2_ri_gpw_compute_en_RI_loop 1 6.0 9.197 9.197 40.211 40.211 mp2_ri_gpw_compute_en_expansio 2080 7.0 2.340 2.340 23.741 23.741 local_gemm 2080 8.0 21.400 21.400 21.400 21.400 dbcsr_multiply_generic 5322 8.0 0.183 0.183 20.886 20.886 ao_to_mo_and_store_B_mult_1 2656 7.0 0.009 0.009 20.866 20.866 calculate_wavefunction 2656 8.0 8.119 8.119 11.560 11.560 pw_transfer 63872 10.6 1.014 1.014 11.499 11.499 get_2c_integrals 1 6.0 0.000 0.000 10.950 10.950 multiply_cannon 5322 9.0 0.507 0.507 10.376 10.376 fft_wrap_pw1pw2 53228 11.4 0.108 0.108 10.277 10.277 compute_2c_integrals 1 7.0 0.006 0.006 10.159 10.159 compute_2c_integrals_loop_lm 1 8.0 0.012 0.012 10.140 10.140 mp2_eri_2c_integrate_gpw 1 9.0 3.477 3.477 10.128 10.128 ao_to_mo_and_store_B_E_Ex_1 2656 7.0 2.108 2.108 10.112 10.112 multiply_cannon_loop 5322 10.0 0.097 0.097 8.883 8.883 copy_dbcsr_to_fm 2679 8.0 0.026 0.026 8.545 8.545 make_m2s 10644 9.0 0.063 0.063 8.324 8.324 make_images 10644 10.0 3.358 3.358 7.942 7.942 multiply_cannon_multrec 5322 11.0 7.435 7.435 7.476 7.476 fft_wrap_pw1pw2_20 21271 12.4 0.463 0.463 7.401 7.401 dbcsr_complete_redistribute 2689 9.0 1.082 1.082 6.502 6.502 fft3d_s 53229 13.4 6.293 6.293 6.332 6.332 dbcsr_finalize 10708 9.5 0.202 0.202 5.999 5.999 mp2_ri_gpw_compute_en_ener 2080 7.0 5.505 5.505 5.505 5.505 dbcsr_merge_all 8011 10.3 4.136 4.136 5.349 5.349 ------------------------------------------------------------------------------- From /workspace/artifacts/RI-MP2_ammonia_32mpi.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.006 0.029 35.002 35.012 qs_energies 1 2.0 0.000 0.000 34.892 34.892 mp2_main 1 3.0 0.000 0.001 32.952 32.953 mp2_gpw_main 1 4.0 0.001 0.002 32.850 32.851 mp2_ri_gpw_compute_in 1 5.0 0.050 0.050 16.993 17.464 mp2_ri_gpw_compute_in_loop 1 6.0 0.001 0.001 15.813 16.287 mp2_ri_gpw_compute_en 1 5.0 0.224 0.227 15.767 16.054 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.483 1.541 14.487 14.509 mp2_eri_3c_integrate_gpw 83 7.0 0.001 0.001 13.709 13.916 integrate_v_rspace 93 8.1 0.101 0.120 13.570 13.795 grid_integrate_task_list 93 9.1 13.282 13.506 13.282 13.506 mp2_ri_gpw_compute_en_expansio 65 7.0 0.106 0.124 10.406 10.634 local_gemm 65 8.0 10.299 10.518 10.299 10.518 mp2_ri_gpw_compute_en_comm 20 7.0 0.080 0.088 2.246 2.452 dbcsr_multiply_generic 176 8.0 0.008 0.009 1.815 2.267 ao_to_mo_and_store_B_mult_1 83 7.0 0.001 0.001 1.798 2.252 mp_sendrecv_dm3 1240 8.0 1.706 1.902 1.706 1.902 scf_env_do_scf 1 3.0 0.000 0.000 1.824 1.825 scf_env_do_scf_inner_loop 10 4.0 0.000 0.002 1.824 1.825 multiply_cannon 176 9.0 0.015 0.016 1.043 1.163 get_2c_integrals 1 6.0 0.000 0.001 1.109 1.129 multiply_cannon_loop 176 10.0 0.002 0.002 0.989 1.107 make_m2s 352 9.0 0.003 0.003 0.736 1.062 make_images 352 10.0 0.051 0.053 0.724 1.049 multiply_cannon_multrec 246 11.0 0.839 0.911 0.844 0.917 qs_scf_new_mos 10 5.0 0.000 0.000 0.889 0.893 eigensolver 11 5.8 0.001 0.001 0.863 0.863 compute_2c_integrals 1 7.0 0.003 0.003 0.831 0.852 mp_min_d 2 7.0 0.489 0.805 0.489 0.805 pw_transfer 2120 10.5 0.045 0.047 0.750 0.774 compute_2c_integrals_loop_lm 1 8.0 0.002 0.004 0.729 0.770 mp2_eri_2c_integrate_gpw 1 9.0 0.197 0.205 0.727 0.769 mp2_ri_get_integ_group_size 1 6.0 0.000 0.000 0.473 0.760 fft_wrap_pw1pw2 1768 11.4 0.004 0.005 0.692 0.715 cp_fm_diag_elpa 11 6.8 0.000 0.000 0.710 0.713 cp_fm_redistribute_end 11 7.8 0.267 0.703 0.279 0.706 ------------------------------------------------------------------------------- Plot: name="RI-MP2_ammonia_timings_32omp", title="Timings of RI-MP2_ammonia with 32 OpenMP Threads", ylabel="time [s]" PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="rest", label="rest", y=59.078, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=122.927, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="local_gemm", label="local_gemm", y=21.4, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="mp2_ri_gpw_compute_en_RI_loop", label="mp2_ri_gpw_compute_en_RI_loop", y=9.197, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="calculate_wavefunction", label="calculate_wavefunction", y=8.119, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=7.435, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="mp_sendrecv_dm3", label="mp_sendrecv_dm3", y=0.0, yerr=0.0 Plot: name="RI-MP2_ammonia_timings_32mpi", title="Timings of RI-MP2_ammonia with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="rest", label="rest", y=7.393000000000004, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=13.282, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="local_gemm", label="local_gemm", y=10.299, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="mp2_ri_gpw_compute_en_RI_loop", label="mp2_ri_gpw_compute_en_RI_loop", y=1.483, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="calculate_wavefunction", label="calculate_wavefunction", y=0.0, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=0.839, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="mp_sendrecv_dm3", label="mp_sendrecv_dm3", y=1.706, yerr=0.0 Running diag_cu144_broy.inp with 1 threads and 32 ranks... done. Running diag_cu144_broy.inp with 32 threads and 1 ranks... done. From /workspace/artifacts/diag_cu144_broy_32omp.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.086 0.086 122.446 122.446 qs_energies 1 2.0 0.000 0.000 121.036 121.036 scf_env_do_scf 1 3.0 0.000 0.000 114.544 114.544 scf_env_do_scf_inner_loop 15 4.0 0.001 0.001 114.544 114.544 qs_ks_update_qs_env 15 5.0 0.000 0.000 48.378 48.378 rebuild_ks_matrix 15 6.0 0.000 0.000 48.168 48.168 qs_ks_build_kohn_sham_matrix 15 7.0 0.002 0.002 48.168 48.168 qs_scf_new_mos 15 5.0 0.000 0.000 41.513 41.513 eigensolver 15 6.0 0.002 0.002 33.807 33.807 qs_vxc_create 15 8.0 0.039 0.039 33.060 33.060 calculate_dispersion_nonloc 15 9.0 6.782 6.782 28.905 28.905 pw_transfer 1191 10.0 0.059 0.059 22.607 22.607 fft_wrap_pw1pw2 1086 11.0 0.008 0.008 22.429 22.429 qs_rho_update_rho_low 16 5.0 0.000 0.000 21.849 21.849 calculate_rho_elec 16 6.0 0.215 0.215 21.849 21.849 cp_fm_diag_elpa 15 7.0 0.000 0.000 21.133 21.133 cp_fm_diag_elpa_base 15 8.0 18.566 18.566 21.133 21.133 grid_collocate_task_list 16 7.0 20.527 20.527 20.527 20.527 fft_wrap_pw1pw2_150 765 12.0 3.561 3.561 16.420 16.420 sum_up_and_integrate 15 8.0 0.132 0.132 13.960 13.960 integrate_v_rspace 15 9.0 0.020 0.020 13.828 13.828 grid_integrate_task_list 15 10.0 13.313 13.313 13.313 13.313 cp_fm_cholesky_restore 45 7.0 10.426 10.426 10.426 10.426 fft3d_s 1087 13.0 9.997 9.997 10.004 10.004 pw_scatter_s 585 13.1 7.006 7.006 7.006 7.006 fft_wrap_pw1pw2_200 197 12.3 0.706 0.706 5.820 5.820 dbcsr_complete_redistribute 46 8.3 2.264 2.264 5.538 5.538 copy_dbcsr_to_fm 16 5.9 0.001 0.001 5.515 5.515 cp_fm_upper_to_full 30 8.0 4.813 4.813 4.813 4.813 vdW_energy 15 10.0 4.237 4.237 4.237 4.237 xc_vxc_pw_create 15 9.0 0.211 0.211 4.115 4.115 gspace_mixing 14 5.0 0.170 0.170 4.026 4.026 broyden_mixing 14 6.0 3.408 3.408 3.408 3.408 init_scf_run 1 3.0 0.000 0.000 3.033 3.033 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 3.003 3.003 xc_pw_derive 90 11.0 0.001 0.001 2.697 2.697 calculate_dm_sparse 15 6.0 0.018 0.018 2.538 2.538 cp_dbcsr_plus_fm_fm_t_native 15 7.0 0.000 0.000 2.461 2.461 ------------------------------------------------------------------------------- From /workspace/artifacts/diag_cu144_broy_32mpi.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.033 60.167 60.178 qs_energies 1 2.0 0.000 0.000 59.887 59.893 scf_env_do_scf 1 3.0 0.000 0.001 55.817 55.817 scf_env_do_scf_inner_loop 15 4.0 0.001 0.003 55.817 55.817 qs_ks_update_qs_env 15 5.0 0.000 0.000 24.889 24.904 rebuild_ks_matrix 15 6.0 0.000 0.000 24.858 24.874 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.009 24.858 24.873 qs_rho_update_rho_low 16 5.0 0.000 0.000 20.304 20.307 calculate_rho_elec 16 6.0 0.007 0.007 20.304 20.306 grid_collocate_task_list 16 7.0 19.153 19.356 19.153 19.356 sum_up_and_integrate 15 8.0 0.012 0.018 13.891 13.946 integrate_v_rspace 15 9.0 0.000 0.001 13.878 13.940 grid_integrate_task_list 15 10.0 12.828 13.207 12.828 13.207 qs_scf_new_mos 15 5.0 0.000 0.000 11.297 11.430 qs_vxc_create 15 8.0 0.001 0.001 10.617 10.626 eigensolver 15 6.0 0.001 0.002 10.340 10.352 pw_transfer 1191 10.0 0.105 0.110 8.594 8.679 calculate_dispersion_nonloc 15 9.0 0.905 0.917 8.555 8.572 fft_wrap_pw1pw2 1086 11.0 0.014 0.016 8.399 8.488 cp_fm_diag_elpa 15 7.0 0.000 0.000 7.049 7.051 cp_fm_diag_elpa_base 15 8.0 6.910 6.942 7.046 7.047 fft3d_ps 1086 13.0 2.787 2.921 6.712 6.814 fft_wrap_pw1pw2_150 765 12.0 0.312 0.325 5.509 5.533 cp_fm_cholesky_restore 45 7.0 3.151 3.191 3.151 3.191 fft_wrap_pw1pw2_200 197 12.3 0.183 0.201 2.767 2.835 mp_alltoall_z22v 1086 15.0 2.013 2.480 2.013 2.480 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 2.463 2.463 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 2.140 2.350 x_to_yz 585 14.1 1.083 1.163 2.133 2.282 xc_vxc_pw_create 15 9.0 0.015 0.019 2.062 2.087 yz_to_x 501 13.9 0.797 0.945 1.760 1.980 xc_pw_derive 90 11.0 0.001 0.002 1.410 1.481 init_scf_run 1 3.0 0.000 0.001 1.385 1.386 build_core_ppnl 1 5.0 1.250 1.374 1.250 1.374 vdW_energy 15 10.0 1.265 1.336 1.265 1.336 scf_env_initial_rho_setup 1 4.0 0.000 0.000 1.302 1.302 ------------------------------------------------------------------------------- Plot: name="diag_cu144_broy_timings_32omp", title="Timings of diag_cu144_broy with 32 OpenMP Threads", ylabel="time [s]" PlotPoint: plot="diag_cu144_broy_timings_32omp", name="rest", label="rest", y=49.61699999999999, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=20.527, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=18.566, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=13.313, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=10.426, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="fft3d_s", label="fft3d_s", y=9.997, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="fft3d_ps", label="fft3d_ps", y=0.0, yerr=0.0 Plot: name="diag_cu144_broy_timings_32mpi", title="Timings of diag_cu144_broy with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="rest", label="rest", y=15.338000000000001, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=19.153, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=6.91, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=12.828, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=3.151, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="fft3d_s", label="fft3d_s", y=0.0, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="fft3d_ps", label="fft3d_ps", y=2.787, yerr=0.0 Running bench_dftb.inp with 1 threads and 32 ranks... done. Running bench_dftb.inp with 32 threads and 1 ranks... done. From /workspace/artifacts/bench_dftb_32omp.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 0.084 340.700 340.700 qs_energies 1 2.0 0.000 0.000 340.555 340.555 ls_scf 1 3.0 0.000 0.000 339.354 339.354 ls_scf_main 1 4.0 0.002 0.002 330.318 330.318 density_matrix_trs4 11 5.0 0.012 0.012 240.025 240.025 arnoldi_extremal 12 6.1 0.000 0.000 156.743 156.743 arnoldi_normal_ev 12 7.1 0.031 0.031 156.743 156.743 dbcsr_matrix_vector_mult 652 9.0 0.202 0.202 153.968 153.968 build_subspace 23 8.1 0.075 0.075 153.884 153.884 dbcsr_matrix_vector_mult_local 652 10.0 152.420 152.420 152.430 152.430 ls_scf_dm_to_ks 11 5.0 0.000 0.000 85.152 85.152 matrix_ls_to_qs 11 6.0 0.000 0.000 81.900 81.900 dbcsr_multiply_generic 185 6.1 0.789 0.789 72.504 72.504 dbcsr_copy_into_existing 11 7.0 44.464 44.464 44.464 44.464 multiply_cannon 185 7.1 0.297 0.297 43.835 43.835 dbcsr_complete_redistribute 23 7.5 29.921 29.921 41.082 41.082 matrix_decluster 11 7.0 0.000 0.000 37.435 37.435 multiply_cannon_loop 185 8.1 0.254 0.254 31.712 31.712 make_m2s 370 7.1 0.037 0.037 24.426 24.426 multiply_cannon_multrec 185 9.1 22.872 22.872 22.898 22.898 make_images 370 8.1 10.565 10.565 22.798 22.798 dbcsr_finalize 646 7.5 0.157 0.157 14.538 14.538 dbcsr_merge_all 597 8.5 2.118 2.118 13.397 13.397 setup_rec_index_2d 370 8.1 11.739 11.739 11.739 11.739 dbcsr_sort_indices 1103 9.9 10.079 10.079 10.079 10.079 tree_to_linear_d 110 9.4 9.981 9.981 9.981 9.981 quick_finalize 395 10.0 0.419 0.419 8.757 8.757 calculate_norms 370 9.1 8.560 8.560 8.560 8.560 ls_scf_init_scf 1 4.0 0.000 0.000 8.362 8.362 dbcsr_special_finalize 370 9.1 0.002 0.002 8.098 8.098 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.028 8.028 matrix_sqrt_Newton_Schulz 1 6.0 0.001 0.001 7.393 7.393 ------------------------------------------------------------------------------- From /workspace/artifacts/bench_dftb_32mpi.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.007 0.020 64.116 64.126 qs_energies 1 2.0 0.000 0.000 64.009 64.009 ls_scf 1 3.0 0.000 0.000 63.959 63.960 ls_scf_main 1 4.0 0.000 0.008 61.478 61.479 density_matrix_trs4 11 5.0 0.007 0.018 59.062 59.122 dbcsr_multiply_generic 185 6.1 0.057 0.069 55.852 56.091 multiply_cannon 185 7.1 0.033 0.037 46.521 47.526 multiply_cannon_loop 185 8.1 0.115 0.142 44.153 45.576 multiply_cannon_multrec 1480 9.1 27.402 30.028 27.651 30.267 mp_waitall_1 11936 10.3 14.372 16.273 14.372 16.273 multiply_cannon_metrocomm3 1480 9.1 0.014 0.019 8.410 12.404 make_m2s 370 7.1 0.034 0.041 6.446 6.512 make_images 370 8.1 0.618 0.651 6.318 6.385 calculate_norms 2960 9.1 4.601 5.825 4.601 5.825 multiply_cannon_metrocomm1 1480 9.1 0.008 0.010 3.320 5.290 make_images_data 370 9.1 0.009 0.011 2.889 3.169 mp_sum_l 1119 5.6 1.809 2.851 1.809 2.851 hybrid_alltoall_any 393 9.9 0.192 0.959 2.544 2.784 arnoldi_extremal 12 6.1 0.000 0.000 2.327 2.346 arnoldi_normal_ev 12 7.1 0.002 0.008 2.327 2.346 build_subspace 23 8.1 0.020 0.024 2.233 2.234 ls_scf_dm_to_ks 11 5.0 0.000 0.000 2.086 2.156 dbcsr_matrix_vector_mult 652 9.0 0.013 0.046 1.919 2.002 dbcsr_complete_redistribute 23 7.5 1.174 1.241 1.878 1.969 ls_scf_init_scf 1 4.0 0.000 0.000 1.926 1.927 matrix_ls_to_qs 11 6.0 0.000 0.000 1.829 1.915 ls_scf_init_matrix_S 1 5.0 0.000 0.000 1.901 1.908 dbcsr_multiply_generic_mpsum_f 137 7.1 0.000 0.000 0.963 1.806 matrix_decluster 11 7.0 0.000 0.000 1.689 1.779 make_images_pack 370 9.1 1.577 1.743 1.581 1.747 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.001 1.739 1.743 dbcsr_matrix_vector_mult_local 652 10.0 1.603 1.731 1.605 1.733 dbcsr_finalize 646 7.5 0.008 0.008 1.348 1.466 buffer_matrices_ensure_size 370 8.1 1.303 1.390 1.303 1.390 ------------------------------------------------------------------------------- Plot: name="bench_dftb_timings_32omp", title="Timings of bench_dftb with 32 OpenMP Threads", ylabel="time [s]" PlotPoint: plot="bench_dftb_timings_32omp", name="rest", label="rest", y=70.72400000000005, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=152.42, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_copy_into_existing", label="dbcsr_copy_into_existing", y=44.464, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=29.921, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=22.872, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="setup_rec_index_2d", label="setup_rec_index_2d", y=11.739, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="calculate_norms", label="calculate_norms", y=8.56, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="mp_sum_l", label="mp_sum_l", y=0.0, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="mp_waitall_1", label="mp_waitall_1", y=0.0, yerr=0.0 Plot: name="bench_dftb_timings_32mpi", title="Timings of bench_dftb with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="bench_dftb_timings_32mpi", name="rest", label="rest", y=13.155000000000001, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=1.603, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="dbcsr_copy_into_existing", label="dbcsr_copy_into_existing", y=0.0, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=1.174, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=27.402, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="setup_rec_index_2d", label="setup_rec_index_2d", y=0.0, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="calculate_norms", label="calculate_norms", y=4.601, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="mp_sum_l", label="mp_sum_l", y=1.809, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=14.372, yerr=0.0 Running dbcsr.inp with 1 threads and 32 ranks... done. Running dbcsr.inp with 32 threads and 1 ranks... done. From /workspace/artifacts/dbcsr_32omp.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.007 0.007 68.739 68.739 lib_test 1 2.0 0.000 0.000 68.732 68.732 dbcsr_run_tests 3 3.0 0.002 0.002 68.732 68.732 test_multiplies_multiproc 3 4.0 0.001 0.001 53.248 53.248 dbcsr_redistribute 9 5.0 34.614 34.614 36.174 36.174 dbcsr_multiply_generic 9 5.0 0.001 0.001 15.726 15.726 dbcsr_make_random_matrix 9 4.0 12.390 12.390 15.375 15.375 multiply_cannon 9 6.0 0.001 0.001 11.107 11.107 multiply_cannon_loop 9 7.0 0.010 0.010 10.755 10.755 multiply_cannon_multrec 9 8.0 10.745 10.745 10.745 10.745 dbcsr_finalize 27 5.7 0.003 0.003 5.461 5.461 dbcsr_merge_all 18 6.5 1.924 1.924 4.738 4.738 dbcsr_data_release 975 7.6 2.791 2.791 2.791 2.791 tree_to_linear_d 9 7.0 1.807 1.807 1.807 1.807 make_m2s 18 6.0 0.001 0.001 1.587 1.587 make_images 18 7.0 0.542 0.542 1.540 1.540 dbcsr_destroy 93 5.8 0.000 0.000 1.382 1.382 ------------------------------------------------------------------------------- From /workspace/artifacts/dbcsr_32mpi.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.003 0.011 17.227 17.232 lib_test 1 2.0 0.000 0.000 17.194 17.210 dbcsr_run_tests 3 3.0 0.000 0.001 17.192 17.209 test_multiplies_multiproc 3 4.0 0.000 0.003 16.360 16.407 dbcsr_multiply_generic 9 5.0 0.001 0.001 15.039 15.148 multiply_cannon 9 6.0 0.001 0.002 13.305 13.597 multiply_cannon_loop 9 7.0 0.002 0.002 13.024 13.294 multiply_cannon_multrec 72 8.0 10.941 11.302 10.942 11.303 mp_waitall_1 576 9.2 2.376 2.821 2.376 2.821 multiply_cannon_metrocomm1 72 8.0 0.001 0.001 1.860 2.361 dbcsr_data_release 444 7.6 0.817 0.958 0.817 0.958 dbcsr_make_random_matrix 9 4.0 0.660 0.667 0.806 0.822 mp_sum_l 390 2.5 0.387 0.809 0.387 0.809 dbcsr_finalize 27 5.7 0.000 0.000 0.726 0.802 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.374 0.797 dbcsr_destroy 111 5.9 0.000 0.000 0.650 0.751 multiply_cannon_metrocomm3 72 8.0 0.000 0.000 0.215 0.715 make_m2s 18 6.0 0.001 0.001 0.637 0.674 make_images 18 7.0 0.021 0.021 0.634 0.670 dbcsr_merge_all 18 6.5 0.101 0.127 0.558 0.642 dbcsr_redistribute 9 5.0 0.233 0.265 0.387 0.408 dbcsr_data_copy_aa2 18 7.5 0.339 0.404 0.339 0.404 make_images_data 18 8.0 0.001 0.001 0.330 0.393 hybrid_alltoall_any 18 9.0 0.026 0.107 0.295 0.367 ------------------------------------------------------------------------------- Plot: name="dbcsr_timings_32omp", title="Timings of dbcsr with 32 OpenMP Threads", ylabel="time [s]" PlotPoint: plot="dbcsr_timings_32omp", name="rest", label="rest", y=6.275000000000013, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_redistribute", label="dbcsr_redistribute", y=34.614, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=12.39, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=10.745, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_data_release", label="dbcsr_data_release", y=2.791, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_merge_all", label="dbcsr_merge_all", y=1.924, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="mp_waitall_1", label="mp_waitall_1", y=0.0, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="mp_sum_l", label="mp_sum_l", y=0.0, yerr=0.0 Plot: name="dbcsr_timings_32mpi", title="Timings of dbcsr with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="dbcsr_timings_32mpi", name="rest", label="rest", y=1.711999999999998, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_redistribute", label="dbcsr_redistribute", y=0.233, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=0.66, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=10.941, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_data_release", label="dbcsr_data_release", y=0.817, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_merge_all", label="dbcsr_merge_all", y=0.101, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=2.376, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="mp_sum_l", label="mp_sum_l", y=0.387, yerr=0.0 Running MQAE_single_node.inp with 1 threads and 32 ranks... done. Running MQAE_single_node.inp with 32 threads and 1 ranks... done. From /workspace/artifacts/MQAE_single_node_32omp.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.050 0.050 127.806 127.806 qs_mol_dyn_low 1 2.0 0.003 0.003 126.392 126.392 velocity_verlet 5 3.0 0.003 0.003 103.132 103.132 qmmm_el_coupling 6 3.8 0.000 0.000 83.825 83.825 qmmm_elec_with_gaussian 6 4.8 0.011 0.011 83.821 83.821 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 83.206 83.206 qmmm_elec_gaussian_low_G 6 6.8 82.314 82.314 82.314 82.314 qs_forces 6 3.8 0.000 0.000 34.237 34.237 qs_energies 6 4.8 0.000 0.000 30.391 30.391 scf_env_do_scf 6 5.8 0.001 0.001 28.085 28.085 scf_env_do_scf_inner_loop 39 6.8 0.004 0.004 24.386 24.386 rebuild_ks_matrix 45 8.4 0.000 0.000 23.557 23.557 qs_ks_build_kohn_sham_matrix 45 9.4 0.005 0.005 23.557 23.557 qs_ks_update_qs_env 45 7.8 0.000 0.000 20.132 20.132 pw_transfer 966 12.3 0.051 0.051 16.814 16.814 fft_wrap_pw1pw2 801 13.6 0.006 0.006 16.622 16.622 fft_wrap_pw1pw2_150 507 15.2 2.231 2.231 16.214 16.214 qs_vxc_create 45 10.4 0.001 0.001 12.902 12.902 xc_vxc_pw_create 45 11.4 0.659 0.659 12.902 12.902 xc_pw_derive 270 13.4 0.002 0.002 9.126 9.126 fft3d_s 802 15.6 7.541 7.541 7.549 7.549 qs_rho_update_rho_low 45 7.9 0.000 0.000 6.992 6.992 calculate_rho_elec 45 8.9 0.563 0.563 6.992 6.992 xc_rho_set_and_dset_create 45 12.4 0.608 0.608 6.680 6.680 pw_scatter_s 429 15.8 5.610 5.610 5.610 5.610 xc_pw_divergence 45 12.4 0.001 0.001 5.510 5.510 qmmm_forces 6 3.8 0.002 0.002 5.126 5.126 qmmm_forces_with_gaussian 6 4.8 0.017 0.017 4.792 4.792 pw_integral_ab 2539 7.4 4.457 4.457 4.457 4.457 qs_ks_ddapc 45 10.4 0.001 0.001 4.114 4.114 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 4.081 4.081 init_scf_loop 6 6.8 0.000 0.000 3.695 3.695 sum_up_and_integrate 45 10.4 0.474 0.474 3.465 3.465 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 3.432 3.432 qmmm_forces_gaussian_low_G 6 6.8 3.396 3.396 3.396 3.396 grid_collocate_task_list 45 9.9 3.228 3.228 3.228 3.228 density_rs2pw 45 9.9 0.002 0.002 3.201 3.201 integrate_v_rspace 45 11.4 0.006 0.006 2.991 2.991 fist_calc_energy_force 6 3.8 0.001 0.001 2.609 2.609 ------------------------------------------------------------------------------- From /workspace/artifacts/MQAE_single_node_32mpi.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.040 0.060 56.280 56.294 qs_mol_dyn_low 1 2.0 0.003 0.004 55.195 55.252 qs_forces 6 3.8 0.000 0.001 41.098 41.098 qs_energies 6 4.8 0.000 0.000 39.215 39.215 scf_env_do_scf 6 5.8 0.000 0.001 38.271 38.271 scf_env_do_scf_inner_loop 113 6.2 0.002 0.018 36.724 36.724 rebuild_ks_matrix 119 8.1 0.000 0.000 27.419 27.428 qs_ks_build_kohn_sham_matrix 119 9.1 0.014 0.016 27.419 27.428 qs_ks_update_qs_env 119 7.3 0.001 0.001 25.819 25.827 velocity_verlet 5 3.0 0.002 0.004 22.859 22.862 pw_transfer 2446 12.3 0.208 0.238 20.133 20.711 fft_wrap_pw1pw2 2059 13.4 0.024 0.028 19.681 20.244 fft_wrap_pw1pw2_150 1321 14.9 1.278 1.438 19.094 19.620 fft3d_ps 2059 15.4 7.080 7.870 15.630 16.341 qs_vxc_create 119 10.1 0.002 0.003 15.105 15.108 xc_vxc_pw_create 119 11.1 0.145 0.214 15.103 15.106 xc_pw_derive 714 13.1 0.011 0.013 11.614 11.886 qs_rho_update_rho_low 119 7.3 0.000 0.001 10.882 10.883 calculate_rho_elec 119 8.3 0.048 0.054 10.882 10.882 sum_up_and_integrate 119 10.1 0.082 0.091 8.852 8.877 integrate_v_rspace 119 11.1 0.003 0.003 8.770 8.793 xc_pw_divergence 119 12.1 0.005 0.010 7.580 7.824 xc_rho_set_and_dset_create 119 12.1 0.358 0.439 7.204 7.376 qmmm_forces 6 3.8 0.002 0.002 7.183 7.183 qmmm_forces_with_gaussian 6 4.8 0.008 0.011 6.905 6.989 density_rs2pw 119 9.3 0.006 0.018 6.427 6.630 qmmm_el_coupling 6 3.8 0.000 0.000 6.102 6.153 qmmm_elec_with_gaussian 6 4.8 0.002 0.003 6.100 6.151 rs_pw_transfer 988 11.5 0.011 0.013 5.798 6.028 mp_alltoall_z22v 2059 17.4 4.025 5.130 4.025 5.130 potential_pw2rs 119 12.1 0.006 0.006 5.103 5.114 x_to_yz 1095 16.8 2.584 2.923 4.620 4.868 grid_collocate_task_list 119 9.3 4.318 4.598 4.318 4.598 yz_to_x 964 16.0 1.876 2.283 3.865 4.258 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 3.820 3.863 grid_integrate_task_list 119 12.1 3.371 3.639 3.371 3.639 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 3.295 3.364 qmmm_forces_gaussian_low_G 6 6.8 3.144 3.181 3.144 3.181 qmmm_elec_gaussian_low_G 6 6.8 2.710 2.776 2.710 2.776 pw_restrict_s3 18 5.8 1.337 1.394 2.515 2.594 mp_waitany 4028 12.8 2.100 2.436 2.100 2.436 qs_ks_ddapc 119 10.1 0.002 0.002 2.201 2.273 rs_pw_transfer_PW2RS_150 125 13.9 0.734 0.787 2.176 2.210 qmmm_elec_with_gaussian:spline 6 5.8 0.000 0.000 2.111 2.160 pw_prolongate_s3 18 6.8 1.126 1.164 2.111 2.160 rs_pw_transfer_RS2PW_150 125 11.2 0.580 0.698 1.752 1.971 qs_scf_new_mos 113 7.2 0.000 0.000 1.937 1.943 qs_scf_loop_do_ot 113 8.2 0.000 0.000 1.936 1.943 ot_scf_mini 113 9.2 0.001 0.001 1.855 1.860 dbcsr_multiply_generic 2588 12.3 0.056 0.058 1.764 1.849 pw_gather_p 964 15.0 1.197 1.713 1.197 1.713 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 1.609 1.610 pw_scatter_p 1095 15.8 1.522 1.555 1.522 1.555 init_scf_loop 6 6.8 0.000 0.000 1.545 1.545 pw_integral_ab 2761 7.7 1.268 1.317 1.453 1.543 mp_sum_dm3 33 5.7 1.152 1.198 1.152 1.198 mp_waitall_1 177795 16.4 1.009 1.161 1.009 1.161 ot_mini 113 10.2 0.000 0.000 1.140 1.146 ------------------------------------------------------------------------------- Plot: name="MQAE_single_node_timings_32omp", title="Timings of MQAE_single_node with 32 OpenMP Threads", ylabel="time [s]" PlotPoint: plot="MQAE_single_node_timings_32omp", name="rest", label="rest", y=21.26000000000002, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=82.314, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="fft3d_s", label="fft3d_s", y=7.541, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="pw_scatter_s", label="pw_scatter_s", y=5.61, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="pw_integral_ab", label="pw_integral_ab", y=4.457, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=3.396, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=3.228, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="fft3d_ps", label="fft3d_ps", y=0.0, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=0.0, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=0.0, yerr=0.0 Plot: name="MQAE_single_node_timings_32mpi", title="Timings of MQAE_single_node with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="MQAE_single_node_timings_32mpi", name="rest", label="rest", y=30.364, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=2.71, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="fft3d_s", label="fft3d_s", y=0.0, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="pw_scatter_s", label="pw_scatter_s", y=0.0, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="pw_integral_ab", label="pw_integral_ab", y=1.268, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=3.144, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=4.318, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="fft3d_ps", label="fft3d_ps", y=7.08, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.025, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=3.371, yerr=0.0 Summary: Performance test took 36 minutes. Status: OK Removing intermediate container fec848722a96 ---> 25da07b0a2af Step 41/42 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 896d2675b7f0 Removing intermediate container 896d2675b7f0 ---> feb3be630951 Step 42/42 : ENTRYPOINT [] ---> Running in 9643edd3cd21 Removing intermediate container 9643edd3cd21 ---> 7c62a12fe708 [Warning] One or more build-args [GIT_COMMIT_SHA] were not consumed Successfully built 7c62a12fe708 Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-perf-openmp:master Pushing new image... done. #################### Running Image cp2k-perf-openmp #################### Uploading artifacts... done EndDate: 2023-02-01 11:59:21+00:00