StartDate: 2021-07-31 11:18:30+00:00 CpuId: 64x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm CommitSHA: e00c209c6d649232279874ec1c6166fd7e3e22fd CommitTime: 2021-07-31 12:30:31 +0200 CommitAuthor: Fabian Ducry CommitSubject: Catch FULL_ALL in combination with ROTATION Trying to pull image cp2k-toolchain-mpich... success :-) Trying to pull image cp2k-perf-openmp... success :-) #################### Running Image cp2k-perf-openmp #################### ========== Fetching Git Commit ========== CommitSHA: e00c209c6d649232279874ec1c6166fd7e3e22fd CommitTime: 2021-07-31 12:30:31 +0200 CommitAuthor: Fabian Ducry CommitSubject: Catch FULL_ALL in combination with ROTATION ========== Running Test ========== ========== Compiling CP2K ========== Compiling cp2k... done. ========== 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 0.042 0.042 151.440 151.440 qs_mol_dyn_low 1 2.0 0.004 0.004 150.630 150.630 qs_forces 11 3.9 0.002 0.002 150.577 150.577 qs_energies 11 4.9 0.001 0.001 140.027 140.027 scf_env_do_scf 11 5.9 0.001 0.001 113.675 113.675 velocity_verlet 10 3.0 0.002 0.002 100.911 100.911 scf_env_do_scf_inner_loop 108 6.5 0.010 0.010 88.774 88.774 rebuild_ks_matrix 119 8.3 0.001 0.001 41.211 41.211 qs_ks_build_kohn_sham_matrix 119 9.3 0.019 0.019 41.210 41.210 qs_ks_update_qs_env 119 7.6 0.001 0.001 36.829 36.829 qs_rho_update_rho 119 7.7 0.001 0.001 36.291 36.291 calculate_rho_elec 119 8.7 1.550 1.550 36.291 36.291 grid_collocate_task_list 119 9.7 30.252 30.252 30.252 30.252 sum_up_and_integrate 119 10.3 0.382 0.382 29.592 29.592 integrate_v_rspace 119 11.3 0.151 0.151 29.209 29.209 grid_integrate_task_list 119 12.3 26.550 26.550 26.550 26.550 init_scf_loop 11 6.9 0.000 0.000 24.705 24.705 qs_scf_new_mos 108 7.5 0.001 0.001 22.924 22.924 qs_scf_loop_do_ot 108 8.5 0.001 0.001 22.923 22.923 dbcsr_multiply_generic 2286 12.5 0.166 0.166 21.775 21.775 ot_scf_mini 108 9.5 0.003 0.003 21.594 21.594 prepare_preconditioner 11 7.9 0.000 0.000 20.173 20.173 make_preconditioner 11 8.9 0.000 0.000 20.173 20.173 make_full_inverse_cholesky 11 9.9 0.000 0.000 18.054 18.054 ot_mini 108 10.5 0.001 0.001 14.264 14.264 init_scf_run 11 5.9 0.001 0.001 13.816 13.816 scf_env_initial_rho_setup 11 6.9 0.001 0.001 13.815 13.815 make_m2s 4572 13.5 0.061 0.061 13.307 13.307 wfi_extrapolate 11 7.9 0.001 0.001 12.992 12.992 cp_gemm 81 9.0 0.000 0.000 10.959 10.959 cp_gemm_cosma 81 10.0 10.959 10.959 10.959 10.959 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.697 8.697 pw_transfer 1439 11.6 0.107 0.107 7.654 7.654 ot_diis_step 108 11.5 0.005 0.005 7.486 7.486 fft_wrap_pw1pw2 1201 12.6 0.011 0.011 7.322 7.322 cp_fm_cholesky_decompose 22 10.9 6.924 6.924 6.924 6.924 make_images 4572 14.5 2.545 2.545 6.871 6.871 qs_ot_get_derivative 108 11.5 0.002 0.002 6.774 6.774 dbcsr_make_dense_low 5837 15.5 0.091 0.091 6.764 6.764 make_dense_data 5837 16.5 5.972 5.972 6.655 6.655 dbcsr_complete_redistribute 329 12.2 2.921 2.921 6.398 6.398 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 6.383 6.383 apply_single 119 13.6 0.000 0.000 6.383 6.383 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 6.230 6.230 fft_wrap_pw1pw2_140 487 13.2 0.626 0.626 6.167 6.167 dbcsr_make_images_dense 3978 14.8 0.025 0.025 6.032 6.032 copy_dbcsr_to_fm 153 11.3 0.003 0.003 5.171 5.171 cp_fm_cholesky_invert 11 10.9 4.789 4.789 4.789 4.789 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.713 4.713 pw_poisson_solve 119 10.3 1.975 1.975 4.663 4.663 dbcsr_copy 2102 12.0 0.300 0.300 4.627 4.627 density_rs2pw 119 9.7 0.006 0.006 4.488 4.488 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 4.318 4.318 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 4.308 4.308 multiply_cannon 2286 13.5 0.280 0.280 4.306 4.306 dbcsr_copy_into_existing 22 7.9 4.282 4.282 4.282 4.282 qs_create_task_list 11 7.9 0.000 0.000 4.174 4.174 generate_qs_task_list 11 8.9 2.606 2.606 4.173 4.173 qs_ot_get_p 119 10.4 0.001 0.001 3.719 3.719 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 3.673 3.673 calculate_w_matrix_ot 11 6.9 0.008 0.008 3.673 3.673 multiply_cannon_loop 2286 14.5 0.051 0.051 3.630 3.630 multiply_cannon_multrec 2286 15.5 3.511 3.511 3.578 3.578 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.406 3.406 fft3d_s 1202 14.6 3.295 3.295 3.302 3.302 copy_fm_to_dbcsr 176 11.2 0.002 0.002 3.284 3.284 ------------------------------------------------------------------------------- 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 0.023 0.027 67.236 67.237 qs_mol_dyn_low 1 2.0 0.004 0.005 67.111 67.116 qs_forces 11 3.9 0.002 0.002 67.061 67.061 qs_energies 11 4.9 0.001 0.002 62.657 62.660 scf_env_do_scf 11 5.9 0.001 0.001 57.024 57.025 scf_env_do_scf_inner_loop 108 6.5 0.003 0.011 52.680 52.680 velocity_verlet 10 3.0 0.002 0.002 40.414 40.415 rebuild_ks_matrix 119 8.3 0.001 0.001 25.904 25.930 qs_ks_build_kohn_sham_matrix 119 9.3 0.021 0.022 25.904 25.929 qs_ks_update_qs_env 119 7.6 0.001 0.002 22.939 22.965 sum_up_and_integrate 119 10.3 0.051 0.055 19.742 19.769 qs_rho_update_rho 119 7.7 0.001 0.001 19.713 19.745 calculate_rho_elec 119 8.7 0.048 0.050 19.712 19.745 integrate_v_rspace 119 11.3 0.004 0.005 19.691 19.722 dbcsr_multiply_generic 2286 12.5 0.114 0.117 17.418 17.459 qs_scf_new_mos 108 7.5 0.001 0.001 14.224 14.263 qs_scf_loop_do_ot 108 8.5 0.001 0.001 14.223 14.262 grid_integrate_task_list 119 12.3 13.399 13.751 13.399 13.751 grid_collocate_task_list 119 9.7 13.323 13.683 13.323 13.683 ot_scf_mini 108 9.5 0.003 0.003 13.341 13.370 multiply_cannon 2286 13.5 0.206 0.212 11.722 11.899 multiply_cannon_loop 2286 14.5 0.198 0.209 10.586 10.782 mp_waitall_1 169478 16.3 8.756 8.981 8.756 8.981 ot_mini 108 10.5 0.001 0.001 8.004 8.031 rs_pw_transfer 974 11.9 0.017 0.018 6.776 7.434 density_rs2pw 119 9.7 0.007 0.008 5.803 6.476 pw_transfer 1439 11.6 0.138 0.144 5.954 6.023 multiply_cannon_metrocomm3 18288 15.5 0.063 0.067 5.583 5.835 fft_wrap_pw1pw2 1201 12.6 0.013 0.014 5.648 5.712 potential_pw2rs 119 12.3 0.008 0.009 5.262 5.273 fft_wrap_pw1pw2_140 487 13.2 0.548 0.570 4.837 4.997 init_scf_loop 11 6.9 0.000 0.001 4.326 4.327 fft3d_ps 1201 14.6 2.307 2.441 4.226 4.276 ot_diis_step 108 11.5 0.004 0.004 4.066 4.066 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 4.014 4.038 apply_single 119 13.6 0.001 0.001 4.014 4.038 multiply_cannon_multrec 18288 15.5 3.828 3.974 3.844 3.990 init_scf_run 11 5.9 0.000 0.002 3.969 3.970 scf_env_initial_rho_setup 11 6.9 0.000 0.001 3.969 3.969 qs_ot_get_derivative 108 11.5 0.001 0.002 3.897 3.925 make_m2s 4572 13.5 0.064 0.067 3.845 3.915 wfi_extrapolate 11 7.9 0.001 0.001 3.604 3.604 make_images 4572 14.5 0.166 0.172 3.200 3.274 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.191 3.197 mp_waitany 9880 13.7 2.244 2.914 2.244 2.914 rs_pw_transfer_RS2PW_140 130 11.5 0.564 0.595 2.048 2.717 rs_pw_transfer_PW2RS_140 130 13.9 1.235 1.293 2.549 2.580 mp_alltoall_d11v 2130 13.8 1.312 1.855 1.312 1.855 qs_ot_get_p 119 10.4 0.001 0.001 1.792 1.845 prepare_preconditioner 11 7.9 0.000 0.000 1.545 1.559 make_preconditioner 11 8.9 0.000 0.000 1.545 1.559 make_images_data 4572 15.5 0.052 0.056 1.443 1.559 rs_gather_matrices 119 12.3 0.127 0.135 0.978 1.489 mp_alltoall_z22v 1201 16.6 1.271 1.476 1.271 1.476 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.375 1.410 hybrid_alltoall_any 4725 16.4 0.112 0.402 1.263 1.357 ------------------------------------------------------------------------------- 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=67.272, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=30.252, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=26.55, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="cp_gemm_cosma", label="cp_gemm_cosma", y=10.959, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="cp_fm_cholesky_decompose", label="cp_fm_cholesky_decompose", y=6.924, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="make_dense_data", label="make_dense_data", y=5.972, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=3.511, 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=25.623000000000005, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=13.323, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=13.399, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="cp_gemm_cosma", label="cp_gemm_cosma", 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="make_dense_data", label="make_dense_data", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=3.828, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=8.756, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="fft3d_ps", label="fft3d_ps", y=2.307, 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 0.034 0.034 174.686 174.686 qs_mol_dyn_low 1 2.0 0.004 0.004 173.965 173.965 qs_forces 11 3.9 0.001 0.001 173.916 173.916 qs_energies 11 4.9 0.001 0.001 162.266 162.266 scf_env_do_scf 11 5.9 0.001 0.001 133.286 133.286 velocity_verlet 10 3.0 0.002 0.002 115.722 115.722 scf_env_do_scf_inner_loop 96 6.5 0.009 0.009 106.260 106.260 rebuild_ks_matrix 107 8.3 0.001 0.001 54.273 54.273 qs_ks_build_kohn_sham_matrix 107 9.3 0.018 0.018 54.272 54.272 qs_rho_update_rho 107 7.7 0.001 0.001 48.903 48.903 calculate_rho_elec 107 8.7 1.387 1.387 48.902 48.902 qs_ks_update_qs_env 107 7.6 0.001 0.001 48.704 48.704 sum_up_and_integrate 107 10.3 0.357 0.357 43.859 43.859 grid_collocate_task_list 107 9.7 43.508 43.508 43.508 43.508 integrate_v_rspace 107 11.3 0.133 0.133 43.502 43.502 grid_integrate_task_list 107 12.3 41.140 41.140 41.140 41.140 init_scf_loop 11 6.9 0.000 0.000 26.825 26.825 prepare_preconditioner 11 7.9 0.000 0.000 20.476 20.476 make_preconditioner 11 8.9 0.000 0.000 20.476 20.476 qs_scf_new_mos 96 7.5 0.001 0.001 19.503 19.503 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.503 19.503 dbcsr_multiply_generic 1966 12.4 0.140 0.140 18.611 18.611 make_full_inverse_cholesky 11 9.9 0.000 0.000 18.431 18.431 ot_scf_mini 96 9.5 0.003 0.003 18.352 18.352 init_scf_run 11 5.9 0.001 0.001 15.352 15.352 scf_env_initial_rho_setup 11 6.9 0.001 0.001 15.351 15.351 wfi_extrapolate 11 7.9 0.001 0.001 14.382 14.382 ot_mini 96 10.5 0.001 0.001 12.132 12.132 make_m2s 3932 13.4 0.053 0.053 11.337 11.337 cp_gemm 81 9.0 0.000 0.000 10.815 10.815 cp_gemm_cosma 81 10.0 10.815 10.815 10.815 10.815 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 9.839 9.839 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 7.260 7.260 cp_fm_cholesky_decompose 22 10.9 7.031 7.031 7.031 7.031 pw_transfer 1295 11.6 0.095 0.095 6.837 6.837 dbcsr_complete_redistribute 317 12.2 2.909 2.909 6.593 6.593 fft_wrap_pw1pw2 1081 12.6 0.010 0.010 6.544 6.544 ot_diis_step 96 11.5 0.005 0.005 6.413 6.413 qs_env_update_s_mstruct 11 6.9 0.000 0.000 5.925 5.925 dbcsr_make_dense_low 4961 15.5 0.075 0.075 5.895 5.895 make_dense_data 4961 16.5 5.255 5.255 5.804 5.804 make_images 3932 14.4 2.082 2.082 5.718 5.718 qs_ot_get_derivative 96 11.5 0.001 0.001 5.716 5.716 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 5.607 5.607 apply_single 107 13.6 0.000 0.000 5.606 5.606 copy_dbcsr_to_fm 147 11.2 0.003 0.003 5.540 5.540 fft_wrap_pw1pw2_140 439 13.2 0.517 0.517 5.524 5.524 qs_create_task_list 11 7.9 0.000 0.000 5.397 5.397 generate_qs_task_list 11 8.9 3.879 3.879 5.397 5.397 dbcsr_make_images_dense 3386 14.7 0.020 0.020 5.273 5.273 cp_fm_cholesky_invert 11 10.9 4.736 4.736 4.736 4.736 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 4.649 4.649 dbcsr_copy 1855 11.9 0.270 0.270 4.616 4.616 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 4.388 4.388 dbcsr_copy_into_existing 22 7.9 4.305 4.305 4.305 4.305 pw_poisson_solve 107 10.3 1.808 1.808 4.246 4.246 density_rs2pw 107 9.7 0.005 0.005 4.007 4.007 multiply_cannon 1966 13.4 0.229 0.229 3.795 3.795 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 3.615 3.615 calculate_w_matrix_ot 11 6.9 0.008 0.008 3.615 3.615 ------------------------------------------------------------------------------- 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 0.006 0.010 109.167 109.167 qs_mol_dyn_low 1 2.0 0.004 0.005 109.065 109.070 qs_forces 11 3.9 0.002 0.002 109.020 109.021 qs_energies 11 4.9 0.001 0.002 101.638 101.641 scf_env_do_scf 11 5.9 0.001 0.001 93.821 93.822 scf_env_do_scf_inner_loop 96 6.5 0.003 0.009 87.069 87.069 velocity_verlet 10 3.0 0.002 0.003 65.043 65.045 rebuild_ks_matrix 107 8.3 0.001 0.001 49.444 49.469 qs_ks_build_kohn_sham_matrix 107 9.3 0.018 0.019 49.444 49.468 sum_up_and_integrate 107 10.3 0.040 0.043 44.311 44.346 integrate_v_rspace 107 11.3 0.004 0.004 44.271 44.307 qs_ks_update_qs_env 107 7.6 0.001 0.001 43.425 43.448 qs_rho_update_rho 107 7.7 0.001 0.001 41.651 41.665 calculate_rho_elec 107 8.7 0.043 0.044 41.650 41.665 grid_integrate_task_list 107 12.3 38.210 39.422 38.210 39.422 grid_collocate_task_list 107 9.7 35.670 36.763 35.670 36.763 dbcsr_multiply_generic 1966 12.4 0.094 0.096 13.948 14.115 qs_scf_new_mos 96 7.5 0.001 0.001 11.197 11.213 qs_scf_loop_do_ot 96 8.5 0.001 0.002 11.197 11.212 ot_scf_mini 96 9.5 0.002 0.003 10.510 10.528 multiply_cannon 1966 13.4 0.172 0.177 9.434 9.612 multiply_cannon_loop 1966 14.4 0.161 0.168 8.538 8.755 rs_pw_transfer 878 11.9 0.014 0.016 6.432 7.477 mp_waitall_1 146670 16.2 6.957 7.184 6.957 7.184 init_scf_loop 11 6.9 0.000 0.001 6.736 6.737 density_rs2pw 107 9.7 0.006 0.007 5.496 6.562 ot_mini 96 10.5 0.001 0.001 6.306 6.325 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 6.211 6.216 init_scf_run 11 5.9 0.000 0.001 6.193 6.193 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.193 6.193 wfi_extrapolate 11 7.9 0.001 0.001 5.661 5.661 pw_transfer 1295 11.6 0.119 0.126 4.962 5.023 fft_wrap_pw1pw2 1081 12.6 0.012 0.012 4.705 4.773 multiply_cannon_metrocomm3 15728 15.4 0.052 0.053 4.407 4.617 potential_pw2rs 107 12.3 0.007 0.008 4.462 4.470 fft_wrap_pw1pw2_140 439 13.2 0.469 0.488 4.049 4.181 mp_waitany 8968 13.7 2.597 3.642 2.597 3.642 fft3d_ps 1081 14.6 1.923 2.069 3.489 3.556 rs_pw_transfer_RS2PW_140 118 11.5 0.424 0.465 2.358 3.415 multiply_cannon_multrec 15728 15.4 3.201 3.304 3.214 3.317 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.245 3.269 apply_single 107 13.6 0.000 0.001 3.245 3.269 ot_diis_step 96 11.5 0.003 0.004 3.239 3.239 make_m2s 3932 13.4 0.054 0.056 3.114 3.166 qs_ot_get_derivative 96 11.5 0.001 0.001 3.039 3.055 mp_alltoall_d11v 1998 13.7 1.824 2.888 1.824 2.888 make_images 3932 14.4 0.142 0.145 2.583 2.632 rs_gather_matrices 107 12.3 0.118 0.129 1.550 2.600 rs_pw_transfer_PW2RS_140 118 13.9 1.110 1.155 2.288 2.326 ------------------------------------------------------------------------------- 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=66.93700000000001, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=43.508, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=41.14, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="cp_gemm_cosma", label="cp_gemm_cosma", y=10.815, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="cp_fm_cholesky_decompose", label="cp_fm_cholesky_decompose", y=7.031, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="make_dense_data", label="make_dense_data", y=5.255, 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="multiply_cannon_multrec", label="multiply_cannon_multrec", 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=22.532000000000025, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=35.67, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=38.21, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="cp_gemm_cosma", label="cp_gemm_cosma", 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="make_dense_data", label="make_dense_data", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=6.957, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=3.201, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="mp_waitany", label="mp_waitany", y=2.597, 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 0.373 0.373 198.434 198.434 qs_energies 1 2.0 0.000 0.000 197.198 197.198 scf_env_do_scf 1 3.0 0.000 0.000 194.822 194.822 qs_ks_update_qs_env 8 5.0 0.000 0.000 186.289 186.289 rebuild_ks_matrix 7 6.0 0.000 0.000 186.182 186.182 qs_ks_build_kohn_sham_matrix 7 7.0 0.002 0.002 186.182 186.182 hfx_ks_matrix 7 8.0 0.000 0.000 120.420 120.420 integrate_four_center 7 9.0 2.534 2.534 120.390 120.390 scf_env_do_scf_inner_loop 7 4.0 0.001 0.001 115.822 115.822 integrate_four_center_main 7 10.0 0.690 0.690 110.228 110.228 integrate_four_center_bin 440 11.0 109.538 109.538 109.538 109.538 init_scf_loop 1 4.0 0.000 0.000 78.984 78.984 cp_gemm 129 10.3 0.000 0.000 51.807 51.807 cp_gemm_cosma 129 11.3 51.807 51.807 51.807 51.807 admm_mo_calc_rho_aux 7 8.0 0.000 0.000 29.714 29.714 admm_fit_mo_coeffs 7 9.0 0.000 0.000 27.191 27.191 admm_mo_merge_derivs 7 8.0 0.000 0.000 26.224 26.224 merge_mo_derivs_diag 7 9.0 0.023 0.023 26.224 26.224 purify_mo_diag 7 10.0 0.001 0.001 14.650 14.650 fit_mo_coeffs 7 10.0 0.000 0.000 12.541 12.541 integrate_four_center_load 7 10.0 0.001 0.001 7.279 7.279 hfx_load_balance 1 11.0 0.001 0.001 7.278 7.278 calculate_rho_elec 15 7.4 0.191 0.191 5.787 5.787 grid_collocate_task_list 15 8.4 5.043 5.043 5.043 5.043 sum_up_and_integrate 7 8.0 0.037 0.037 4.478 4.478 integrate_v_rspace 14 9.0 0.013 0.013 4.430 4.430 qs_vxc_create 14 8.0 0.000 0.000 4.198 4.198 xc_vxc_pw_create 14 9.0 0.193 0.193 4.197 4.197 grid_integrate_task_list 14 10.0 4.118 4.118 4.118 4.118 ------------------------------------------------------------------------------- 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 0.255 0.267 133.541 133.542 qs_energies 1 2.0 0.000 0.000 133.147 133.147 scf_env_do_scf 1 3.0 0.000 0.000 132.653 132.654 qs_ks_update_qs_env 8 5.0 0.000 0.000 130.049 130.049 rebuild_ks_matrix 7 6.0 0.000 0.000 130.037 130.037 qs_ks_build_kohn_sham_matrix 7 7.0 0.002 0.002 130.037 130.037 hfx_ks_matrix 7 8.0 0.000 0.001 120.412 120.413 integrate_four_center 7 9.0 0.099 0.411 120.398 120.399 integrate_four_center_main 7 10.0 0.004 0.004 108.795 111.395 integrate_four_center_bin 448 11.0 108.791 111.391 108.791 111.391 scf_env_do_scf_inner_loop 7 4.0 0.000 0.001 76.019 76.019 init_scf_loop 1 4.0 0.000 0.000 56.633 56.633 integrate_four_center_load 7 10.0 0.000 0.000 7.337 7.339 hfx_load_balance 1 11.0 0.001 0.001 7.337 7.339 mp_sync 70 11.3 3.485 5.250 3.485 5.250 hfx_load_balance_count 1 12.0 3.535 3.702 3.535 3.702 hfx_load_balance_bin 1 12.0 3.531 3.628 3.531 3.628 qs_vxc_create 14 8.0 0.000 0.000 3.340 3.340 xc_vxc_pw_create 14 9.0 0.020 0.021 3.340 3.340 cp_gemm 129 10.3 0.000 0.001 3.155 3.161 cp_gemm_cosma 129 11.3 3.155 3.161 3.155 3.161 xc_rho_set_and_dset_create 14 10.0 0.011 0.013 2.627 2.770 ------------------------------------------------------------------------------- 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=25.394000000000005, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="integrate_four_center_bin", label="integrate_four_center_bin", y=109.538, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="cp_gemm_cosma", label="cp_gemm_cosma", y=51.807, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=5.043, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=4.118, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="integrate_four_center", label="integrate_four_center", y=2.534, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="hfx_load_balance_count", label="hfx_load_balance_count", y=0.0, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="hfx_load_balance_bin", label="hfx_load_balance_bin", y=0.0, 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=10.944999999999993, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="integrate_four_center_bin", label="integrate_four_center_bin", y=108.791, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="cp_gemm_cosma", label="cp_gemm_cosma", y=3.155, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=0.0, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=0.0, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="integrate_four_center", label="integrate_four_center", y=0.099, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="hfx_load_balance_count", label="hfx_load_balance_count", y=3.535, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="hfx_load_balance_bin", label="hfx_load_balance_bin", y=3.531, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="mp_sync", label="mp_sync", y=3.485, 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 0.013 312.659 312.659 qs_energies 1 2.0 0.000 0.000 312.117 312.117 mp2_main 1 3.0 0.000 0.000 307.720 307.720 mp2_gpw_main 1 4.0 0.001 0.001 307.537 307.537 rpa_ri_compute_en 1 5.0 0.000 0.000 289.438 289.438 rpa_num_int 1 6.0 0.000 0.000 289.411 289.411 compute_mat_P_omega 1 7.0 0.002 0.002 163.798 163.798 compute_mat_P_omega_contract 10 8.0 10.595 10.595 162.713 162.713 dbcsr_t_total 2336 9.6 0.016 0.016 153.675 153.675 cp_gemm 105 8.4 0.000 0.000 106.887 106.887 cp_gemm_cosma 105 9.4 106.886 106.886 106.886 106.886 dbcsr_t_contract 787 11.0 34.073 34.073 89.897 89.897 GW_matrix_operations 10 7.0 0.005 0.005 70.744 70.744 dbcsr_t_copy 1103 10.7 17.371 17.371 62.622 62.622 compute_mat_P_omega_calc_M_occ 250 9.0 10.566 10.566 60.169 60.169 dbcsr_tas_total 1149 12.2 0.044 0.044 49.924 49.924 dbcsr_tas_multiply 807 12.1 0.002 0.002 48.791 48.791 rpa_num_int_RPA_matrix_operati 10 7.0 0.000 0.000 37.048 37.048 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 36.097 36.097 dbcsr_multiply_generic 837 15.8 0.132 0.132 35.608 35.608 dbcsr_tas_dbcsr 807 14.1 0.002 0.002 35.354 35.354 contract_P_omega_with_mat_L 10 8.0 0.000 0.000 35.301 35.301 dbcsr_tas_reserve_blocks_index 3261 13.7 4.982 4.982 26.610 26.610 dbcsr_tas_mm_1N 524 15.1 0.002 0.002 24.713 24.713 dbcsr_tas_copy 574 11.4 15.725 15.725 22.842 22.842 multiply_cannon 837 16.8 0.432 0.432 22.696 22.696 dbcsr_reserve_blocks 3717 14.7 20.817 20.817 21.271 21.271 dbcsr_t_reserve_blocks_index 2280 12.5 1.108 1.108 20.632 20.632 multiply_cannon_loop 837 17.8 0.154 0.154 19.692 19.692 dbcsr_t_reserve_blocks_index_a 2222 11.6 0.011 0.011 19.257 19.257 multiply_cannon_multrec 837 18.8 17.797 17.797 18.503 18.503 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 18.084 18.084 compute_mat_P_omega_copy_M_occ 250 9.0 0.001 0.001 17.321 17.321 compute_QP_energies 1 7.0 0.000 0.000 15.973 15.973 compute_self_energy_cubic_gw 1 8.0 0.073 0.073 15.973 15.973 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 11.163 11.163 compute_mat_P_omega_copy_M_vir 250 9.0 0.001 0.001 11.107 11.107 make_m2s 1674 16.8 0.106 0.106 10.491 10.491 dbcsr_t_copy_nocomm 251 12.0 8.088 8.088 10.310 10.310 make_images 1674 17.8 4.801 4.801 10.014 10.014 dbcsr_tas_mm_2 251 15.0 0.001 0.001 9.393 9.393 dbcsr_finalize 9888 13.6 1.629 1.629 8.348 8.348 build_3c_integrals 5 6.0 2.708 2.708 6.713 6.713 contract_cubic_gw 21 9.0 0.000 0.000 6.609 6.609 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.489 0.489 6.584 6.584 ------------------------------------------------------------------------------- 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 0.005 0.007 53.515 53.516 qs_energies 1 2.0 0.000 0.000 53.412 53.418 mp2_main 1 3.0 0.000 0.001 52.052 52.058 mp2_gpw_main 1 4.0 0.000 0.000 51.999 52.006 rpa_ri_compute_en 1 5.0 0.000 0.000 50.182 50.189 rpa_num_int 1 6.0 0.001 0.001 50.174 50.181 dbcsr_t_total 2336 9.6 0.016 0.017 40.091 40.093 compute_mat_P_omega 1 7.0 0.001 0.002 39.270 39.282 compute_mat_P_omega_contract 10 8.0 0.724 0.742 39.043 39.046 dbcsr_t_contract 787 11.0 1.549 1.628 29.597 29.601 dbcsr_tas_total 1149 12.2 0.059 0.064 26.403 26.404 dbcsr_tas_multiply 807 12.1 0.002 0.003 26.287 26.290 dbcsr_tas_dbcsr 807 14.1 0.003 0.003 19.228 19.229 dbcsr_multiply_generic 837 15.8 0.063 0.066 16.025 16.884 compute_mat_P_omega_calc_M_occ 250 9.0 0.691 0.715 13.070 13.071 multiply_cannon 837 16.8 0.124 0.140 9.303 9.636 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 9.595 9.596 dbcsr_tas_mm_1N 524 15.1 0.003 0.003 8.566 9.394 dbcsr_t_copy 1111 10.7 3.887 4.064 8.936 9.272 multiply_cannon_loop 837 17.8 0.041 0.043 8.483 8.775 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 8.380 8.380 dbcsr_tas_mm_2 251 15.0 0.002 0.002 7.241 7.241 mp_sync 8696 11.6 6.231 7.241 6.231 7.241 multiply_cannon_multrec 1386 17.8 6.511 6.789 6.752 7.018 cp_gemm 105 8.4 0.000 0.000 6.487 6.498 cp_gemm_cosma 105 9.4 6.487 6.498 6.487 6.498 make_m2s 1674 16.8 0.042 0.045 5.797 6.476 make_images 1674 17.8 0.206 0.212 5.716 6.396 GW_matrix_operations 10 7.0 0.001 0.002 4.239 4.247 compute_QP_energies 1 7.0 0.000 0.000 3.923 3.923 compute_self_energy_cubic_gw 1 8.0 0.004 0.005 3.919 3.922 dbcsr_t_communicate_buffer 1098 11.7 0.077 0.082 3.402 3.516 mp_waitall_2 3776 14.7 3.207 3.425 3.207 3.425 make_images_data 1674 18.8 0.032 0.035 3.132 3.279 hybrid_alltoall_any 1724 19.5 2.445 2.738 3.009 3.171 contract_cubic_gw 21 9.0 0.000 0.000 2.992 2.992 dbcsr_t_reserve_blocks_index 2849 12.4 0.101 0.106 2.651 2.977 dbcsr_t_reserve_blocks_index_a 2791 11.4 0.020 0.022 2.608 2.933 dbcsr_tas_reserve_blocks_index 3300 13.8 0.196 0.209 2.600 2.921 make_images_pack 1674 18.8 2.172 2.784 2.186 2.798 dbcsr_reserve_blocks 3785 14.7 2.393 2.701 2.434 2.743 rpa_num_int_RPA_matrix_operati 10 7.0 0.000 0.000 2.410 2.419 contract_P_omega_with_mat_L 10 8.0 0.000 0.000 2.296 2.305 convert_to_new_pgrid 2421 14.1 0.018 0.019 1.861 2.002 dbcsr_copy 3323 15.8 1.794 1.940 1.822 1.967 mp_waitall_1 26582 19.0 1.568 1.910 1.568 1.910 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 1.815 1.816 compute_mat_P_omega_copy_M_vir 250 9.0 0.001 0.002 1.625 1.631 dbcsr_add_anytype 909 13.7 0.992 1.041 1.562 1.624 compute_mat_P_omega_copy_M_occ 250 9.0 0.001 0.001 1.456 1.461 scf_env_do_scf 1 3.0 0.000 0.000 1.310 1.310 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 1.310 1.310 dbcsr_tas_replicate 396 14.1 0.646 0.710 1.132 1.202 dbcsr_finalize 10566 13.5 0.044 0.046 1.052 1.090 ------------------------------------------------------------------------------- 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=115.71499999999997, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="cp_gemm_cosma", label="cp_gemm_cosma", y=106.886, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbcsr_t_contract", label="dbcsr_t_contract", y=34.073, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbcsr_reserve_blocks", label="dbcsr_reserve_blocks", y=20.817, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=17.797, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbcsr_t_copy", label="dbcsr_t_copy", y=17.371, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="mp_waitall_2", label="mp_waitall_2", y=0.0, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="mp_sync", label="mp_sync", 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=23.25, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="cp_gemm_cosma", label="cp_gemm_cosma", y=6.487, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbcsr_t_contract", label="dbcsr_t_contract", y=1.549, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbcsr_reserve_blocks", label="dbcsr_reserve_blocks", y=2.393, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=6.511, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbcsr_t_copy", label="dbcsr_t_copy", y=3.887, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="mp_waitall_2", label="mp_waitall_2", y=3.207, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="mp_sync", label="mp_sync", y=6.231, 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 0.132 0.132 174.089 174.089 qs_energies 1 2.0 0.000 0.000 172.338 172.338 scf_env_do_scf 1 3.0 0.000 0.000 162.676 162.676 scf_env_do_scf_inner_loop 15 4.0 0.002 0.002 162.676 162.676 qs_ks_update_qs_env 15 5.0 0.000 0.000 69.315 69.315 rebuild_ks_matrix 15 6.0 0.000 0.000 68.925 68.925 qs_ks_build_kohn_sham_matrix 15 7.0 0.002 0.002 68.925 68.925 qs_scf_new_mos 15 5.0 0.000 0.000 63.682 63.682 eigensolver 15 6.0 0.002 0.002 49.905 49.905 qs_vxc_create 15 8.0 0.041 0.041 45.119 45.119 calculate_dispersion_nonloc 15 9.0 9.334 9.334 40.665 40.665 cp_fm_diag_elpa 15 7.0 0.000 0.000 35.315 35.315 cp_fm_diag_elpa_base 15 8.0 30.289 30.289 35.314 35.314 pw_transfer 1191 9.8 0.101 0.101 26.958 26.958 fft_wrap_pw1pw2 1086 10.9 0.013 0.013 26.666 26.666 qs_rho_update_rho 16 5.0 0.000 0.000 22.818 22.818 calculate_rho_elec 16 6.0 0.343 0.343 22.818 22.818 sum_up_and_integrate 15 8.0 0.079 0.079 22.219 22.219 integrate_v_rspace 15 9.0 0.030 0.030 22.140 22.140 grid_integrate_task_list 15 10.0 21.519 21.519 21.519 21.519 grid_collocate_task_list 16 7.0 21.236 21.236 21.236 21.236 fft_wrap_pw1pw2_150 765 12.0 3.399 3.399 20.386 20.386 copy_dbcsr_to_fm 16 5.9 0.001 0.001 11.496 11.496 pw_scatter_s 585 13.0 10.838 10.838 10.838 10.838 fft3d_s 1087 12.8 10.726 10.726 10.737 10.737 dbcsr_complete_redistribute 46 8.3 3.614 3.614 10.033 10.033 cp_fm_upper_to_full 30 8.0 9.850 9.850 9.850 9.850 cp_fm_cholesky_restore 45 7.0 9.763 9.763 9.763 9.763 vdW_energy 15 10.0 8.735 8.735 8.735 8.735 gspace_mixing 14 5.0 0.277 0.277 8.040 8.040 broyden_mixing 14 6.0 7.334 7.334 7.335 7.335 fft_wrap_pw1pw2_200 197 11.5 0.339 0.339 6.029 6.029 init_scf_run 1 3.0 0.000 0.000 4.793 4.793 xc_vxc_pw_create 15 9.0 0.344 0.344 4.413 4.413 dbcsr_finalize 159 9.9 0.018 0.018 4.338 4.338 dbcsr_merge_all 91 11.1 0.078 0.078 4.204 4.204 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 3.928 3.928 mp_alltoall_d11v 186 9.2 3.717 3.717 3.717 3.717 ------------------------------------------------------------------------------- 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 0.013 0.016 82.236 82.237 qs_energies 1 2.0 0.000 0.000 81.907 81.907 scf_env_do_scf 1 3.0 0.000 0.000 77.325 77.325 scf_env_do_scf_inner_loop 15 4.0 0.002 0.003 77.325 77.325 qs_ks_update_qs_env 15 5.0 0.000 0.000 38.277 38.289 rebuild_ks_matrix 15 6.0 0.000 0.000 38.228 38.242 qs_ks_build_kohn_sham_matrix 15 7.0 0.004 0.005 38.228 38.242 sum_up_and_integrate 15 8.0 0.013 0.015 22.818 22.842 integrate_v_rspace 15 9.0 0.001 0.001 22.805 22.827 grid_integrate_task_list 15 10.0 21.044 21.904 21.044 21.904 qs_rho_update_rho 16 5.0 0.000 0.000 21.591 21.593 calculate_rho_elec 16 6.0 0.011 0.012 21.591 21.593 grid_collocate_task_list 16 7.0 19.572 20.573 19.572 20.573 qs_scf_new_mos 15 5.0 0.001 0.001 17.804 17.833 eigensolver 15 6.0 0.002 0.002 16.403 16.413 qs_vxc_create 15 8.0 0.001 0.001 14.890 14.906 calculate_dispersion_nonloc 15 9.0 1.110 1.156 12.059 12.079 cp_fm_diag_elpa 15 7.0 0.000 0.000 12.000 12.005 cp_fm_diag_elpa_base 15 8.0 11.751 11.789 11.993 11.996 pw_transfer 1191 9.8 0.128 0.134 11.720 11.843 fft_wrap_pw1pw2 1086 10.9 0.019 0.021 11.438 11.571 fft3d_ps 1086 12.9 4.948 5.213 8.686 8.950 fft_wrap_pw1pw2_150 765 12.0 0.619 0.660 7.700 7.734 cp_fm_cholesky_restore 45 7.0 4.176 4.223 4.176 4.223 fft_wrap_pw1pw2_200 197 11.5 0.338 0.361 3.583 3.697 xc_vxc_pw_create 15 9.0 0.045 0.053 2.830 2.843 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 2.790 2.790 mp_alltoall_z22v 1086 14.9 2.326 2.657 2.326 2.657 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 2.408 2.645 rs_pw_transfer 158 9.4 0.002 0.003 1.879 2.269 x_to_yz 585 14.0 0.900 0.930 2.092 2.212 density_rs2pw 16 7.0 0.001 0.001 1.849 2.052 vdW_energy 15 10.0 1.939 2.047 1.939 2.047 yz_to_x 501 13.7 0.480 0.533 1.614 1.818 build_core_ppnl 1 5.0 1.628 1.807 1.628 1.807 mp_waitany 520 11.3 1.153 1.778 1.153 1.778 ------------------------------------------------------------------------------- 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=69.718, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=30.289, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=21.519, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=21.236, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="pw_scatter_s", label="pw_scatter_s", y=10.838, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="fft3d_s", label="fft3d_s", y=10.726, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=9.763, 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=20.744999999999997, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=11.751, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=21.044, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=19.572, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="pw_scatter_s", label="pw_scatter_s", y=0.0, 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="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=4.176, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="fft3d_ps", label="fft3d_ps", y=4.948, 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 0.086 0.086 250.950 250.950 qs_energies 1 2.0 0.000 0.000 250.796 250.796 ls_scf 1 3.0 0.000 0.000 249.095 249.095 ls_scf_main 1 4.0 0.002 0.002 237.817 237.817 density_matrix_trs4 11 5.0 0.011 0.011 125.448 125.448 ls_scf_dm_to_ks 11 5.0 0.000 0.000 105.823 105.823 matrix_ls_to_qs 11 6.0 0.000 0.000 101.563 101.563 dbcsr_multiply_generic 185 6.1 0.483 0.483 84.475 84.475 dbcsr_copy_into_existing 11 7.0 55.719 55.719 55.720 55.720 multiply_cannon 185 7.1 0.327 0.327 50.913 50.913 dbcsr_complete_redistribute 23 7.5 36.192 36.192 50.425 50.425 matrix_decluster 11 7.0 0.000 0.000 45.842 45.842 multiply_cannon_loop 185 8.1 0.375 0.375 34.190 34.190 multiply_cannon_multrec 185 9.1 32.124 32.124 32.168 32.168 make_m2s 370 7.1 0.030 0.030 28.072 28.072 make_images 370 8.1 6.912 6.912 25.668 25.668 arnoldi_extremal 12 6.1 0.000 0.000 20.180 20.180 arnoldi_normal_ev 12 7.1 0.024 0.024 20.179 20.179 build_subspace 23 8.1 0.123 0.123 19.632 19.632 dbcsr_finalize 646 7.5 0.204 0.204 19.124 19.124 dbcsr_matrix_vector_mult 652 9.0 0.197 0.197 18.800 18.800 dbcsr_matrix_vector_mult_local 652 10.0 17.664 17.664 17.688 17.688 dbcsr_merge_all 597 8.5 3.405 3.405 17.447 17.447 setup_rec_index_2d 370 8.1 16.258 16.258 16.258 16.258 dbcsr_sort_indices 1103 9.9 14.709 14.709 14.709 14.709 quick_finalize 395 10.0 0.520 0.520 12.619 12.619 tree_to_linear_d 110 9.4 11.815 11.815 11.815 11.815 dbcsr_special_finalize 370 9.1 0.003 0.003 11.621 11.621 ls_scf_init_scf 1 4.0 0.000 0.000 10.448 10.448 ls_scf_init_matrix_S 1 5.0 0.000 0.000 10.023 10.023 dbcsr_dot_sd 144 6.3 9.256 9.256 9.257 9.257 matrix_sqrt_Newton_Schulz 1 6.0 0.001 0.001 9.215 9.215 dbcsr_frobenius_norm 142 6.1 7.380 7.380 7.382 7.382 make_images_data 370 9.1 0.011 0.011 6.899 6.899 matrix_qs_to_ls 12 5.1 0.000 0.000 6.798 6.798 matrix_cluster 12 6.1 0.000 0.000 6.798 6.798 hybrid_alltoall_any 393 9.9 4.988 4.988 5.790 5.790 dbcsr_new_transposed 2 7.0 0.130 0.130 5.636 5.636 dbcsr_add_d 280 6.0 0.001 0.001 5.482 5.482 dbcsr_add_anytype 280 7.0 1.521 1.521 5.481 5.481 dbcsr_redistribute 2 8.0 5.399 5.399 5.472 5.472 ------------------------------------------------------------------------------- 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 0.020 0.021 88.751 88.752 qs_energies 1 2.0 0.000 0.000 88.648 88.648 ls_scf 1 3.0 0.000 0.000 88.580 88.581 ls_scf_main 1 4.0 0.000 0.003 85.026 85.026 density_matrix_trs4 11 5.0 0.008 0.012 81.662 81.764 dbcsr_multiply_generic 185 6.1 0.067 0.070 77.000 77.274 multiply_cannon 185 7.1 0.042 0.045 64.541 65.300 multiply_cannon_loop 185 8.1 0.219 0.231 60.910 62.391 multiply_cannon_multrec 1480 9.1 39.678 42.057 40.109 42.470 mp_waitall_1 11936 10.3 18.806 21.201 18.806 21.201 multiply_cannon_metrocomm3 1480 9.1 0.019 0.021 11.045 13.752 make_m2s 370 7.1 0.033 0.036 8.603 8.691 make_images 370 8.1 0.625 0.650 8.487 8.578 multiply_cannon_metrocomm1 1480 9.1 0.011 0.013 4.635 6.734 calculate_norms 2960 9.1 4.824 5.065 4.824 5.065 make_images_data 370 9.1 0.012 0.012 3.505 3.820 mp_sum_l 1039 5.9 2.671 3.352 2.671 3.352 arnoldi_extremal 12 6.1 0.000 0.001 3.271 3.289 arnoldi_normal_ev 12 7.1 0.001 0.007 3.270 3.288 build_subspace 23 8.1 0.035 0.049 3.154 3.157 hybrid_alltoall_any 393 9.9 0.306 1.556 2.882 3.026 ls_scf_dm_to_ks 11 5.0 0.000 0.000 2.902 3.005 ls_scf_init_scf 1 4.0 0.000 0.000 2.713 2.714 dbcsr_complete_redistribute 23 7.5 1.559 1.637 2.557 2.692 ls_scf_init_matrix_S 1 5.0 0.000 0.000 2.681 2.687 matrix_ls_to_qs 11 6.0 0.000 0.000 2.534 2.668 dbcsr_matrix_vector_mult 652 9.0 0.016 0.067 2.591 2.664 make_images_pack 370 9.1 2.321 2.559 2.326 2.564 matrix_sqrt_Newton_Schulz 1 6.0 0.001 0.001 2.451 2.453 matrix_decluster 11 7.0 0.000 0.000 2.296 2.432 dbcsr_multiply_generic_mpsum_f 137 7.1 0.000 0.001 1.790 2.326 buffer_matrices_ensure_size 370 8.1 2.197 2.309 2.197 2.309 dbcsr_matrix_vector_mult_local 652 10.0 1.985 2.112 1.989 2.116 dbcsr_add_d 280 6.0 0.002 0.002 1.968 2.052 dbcsr_add_anytype 280 7.0 1.076 1.153 1.967 2.051 dbcsr_finalize 646 7.5 0.013 0.014 1.804 1.890 ------------------------------------------------------------------------------- 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=92.99299999999997, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_copy_into_existing", label="dbcsr_copy_into_existing", y=55.719, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=36.192, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=32.124, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=17.664, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="setup_rec_index_2d", label="setup_rec_index_2d", y=16.258, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="mp_waitall_1", label="mp_waitall_1", y=0.0, 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="calculate_norms", label="calculate_norms", y=0.0, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="make_images_pack", label="make_images_pack", 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=16.90700000000001, 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=1.559, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=39.678, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=1.985, 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="mp_waitall_1", label="mp_waitall_1", y=18.806, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="mp_sum_l", label="mp_sum_l", y=2.671, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="calculate_norms", label="calculate_norms", y=4.824, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="make_images_pack", label="make_images_pack", y=2.321, 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 0.005 0.005 101.352 101.352 lib_test 1 2.0 0.000 0.000 101.345 101.345 dbcsr_run_tests 3 3.0 0.003 0.003 101.345 101.345 test_multiplies_multiproc 3 4.0 0.001 0.001 80.126 80.126 dbcsr_redistribute 9 5.0 52.638 52.638 56.313 56.313 dbcsr_multiply_generic 9 5.0 0.001 0.001 22.171 22.171 dbcsr_make_random_matrix 9 4.0 15.649 15.649 21.126 21.126 multiply_cannon 9 6.0 0.002 0.002 15.449 15.449 multiply_cannon_loop 9 7.0 0.004 0.004 14.956 14.956 multiply_cannon_multrec 9 8.0 14.951 14.951 14.952 14.952 dbcsr_finalize 27 5.7 0.004 0.004 9.483 9.483 dbcsr_merge_all 18 6.5 3.410 3.410 8.714 8.714 mp_alltoall_d11v 27 6.0 3.340 3.340 3.340 3.340 tree_to_linear_d 9 7.0 3.262 3.262 3.262 3.262 dbcsr_data_release 975 7.6 2.524 2.524 2.524 2.524 make_m2s 18 6.0 0.001 0.001 2.126 2.126 make_images 18 7.0 0.664 0.664 2.048 2.048 ------------------------------------------------------------------------------- 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 0.005 25.927 25.928 lib_test 1 2.0 0.000 0.001 25.896 25.917 dbcsr_run_tests 3 3.0 0.000 0.001 25.894 25.915 test_multiplies_multiproc 3 4.0 0.001 0.001 24.838 24.928 dbcsr_multiply_generic 9 5.0 0.001 0.002 23.038 23.149 multiply_cannon 9 6.0 0.002 0.003 20.693 21.100 multiply_cannon_loop 9 7.0 0.004 0.004 20.257 20.648 multiply_cannon_multrec 72 8.0 16.990 17.592 16.992 17.593 mp_waitall_1 576 9.2 3.662 4.344 3.662 4.344 multiply_cannon_metrocomm1 72 8.0 0.002 0.002 2.908 3.498 mp_sum_l 310 2.7 0.540 1.200 0.540 1.200 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.535 1.195 dbcsr_make_random_matrix 9 4.0 0.796 0.813 1.010 1.056 dbcsr_finalize 27 5.7 0.001 0.001 0.940 1.054 multiply_cannon_metrocomm3 72 8.0 0.000 0.001 0.346 0.977 make_m2s 18 6.0 0.001 0.001 0.908 0.971 make_images 18 7.0 0.022 0.023 0.905 0.968 dbcsr_merge_all 18 6.5 0.154 0.169 0.805 0.888 dbcsr_data_release 444 7.6 0.721 0.847 0.721 0.847 dbcsr_redistribute 9 5.0 0.397 0.455 0.682 0.732 dbcsr_destroy 111 5.9 0.011 0.110 0.599 0.717 make_images_data 18 8.0 0.001 0.001 0.454 0.542 dbcsr_data_copy_aa2 18 7.5 0.483 0.534 0.483 0.534 ------------------------------------------------------------------------------- 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=8.840000000000003, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_redistribute", label="dbcsr_redistribute", y=52.638, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=15.649, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=14.951, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.41, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="mp_alltoall_d11v", label="mp_alltoall_d11v", y=3.34, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_data_release", label="dbcsr_data_release", y=2.524, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="mp_sum_l", label="mp_sum_l", y=0.0, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="mp_waitall_1", label="mp_waitall_1", 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=2.6670000000000016, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_redistribute", label="dbcsr_redistribute", y=0.397, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=0.796, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=16.99, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_merge_all", label="dbcsr_merge_all", y=0.154, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="mp_alltoall_d11v", label="mp_alltoall_d11v", y=0.0, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_data_release", label="dbcsr_data_release", y=0.721, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="mp_sum_l", label="mp_sum_l", y=0.54, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=3.662, 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 0.049 0.049 144.343 144.343 qs_mol_dyn_low 1 2.0 0.004 0.004 142.573 142.573 velocity_verlet 5 3.0 0.004 0.004 115.812 115.812 qmmm_el_coupling 6 3.8 0.000 0.000 69.181 69.181 qmmm_elec_with_gaussian 6 4.8 0.189 0.189 69.176 69.176 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 67.210 67.210 qmmm_elec_gaussian_low_G 6 6.8 65.538 65.538 65.538 65.538 qs_forces 6 3.8 0.001 0.001 51.030 51.030 qs_energies 6 4.8 0.000 0.000 45.269 45.269 scf_env_do_scf 6 5.8 0.000 0.000 41.968 41.968 scf_env_do_scf_inner_loop 39 6.8 0.003 0.003 36.492 36.492 rebuild_ks_matrix 45 8.4 0.000 0.000 35.994 35.994 qs_ks_build_kohn_sham_matrix 45 9.4 0.007 0.007 35.994 35.994 qs_ks_update_qs_env 45 7.8 0.000 0.000 30.801 30.801 pw_transfer 966 11.9 0.073 0.073 23.617 23.617 fft_wrap_pw1pw2 801 13.0 0.008 0.008 23.287 23.287 fft_wrap_pw1pw2_150 507 14.3 2.508 2.508 22.750 22.750 qs_vxc_create 45 10.4 0.001 0.001 17.842 17.842 xc_vxc_pw_create 45 11.4 1.044 1.044 17.841 17.841 fist_calc_energy_force 6 3.8 0.002 0.002 12.520 12.520 force_nonbond 6 4.8 11.179 11.179 11.179 11.179 pw_scatter_s 429 15.4 10.766 10.766 10.766 10.766 qs_rho_update_rho 45 7.9 0.000 0.000 9.956 9.956 calculate_rho_elec 45 8.9 0.912 0.912 9.955 9.955 pw_integral_ab 2539 7.4 9.871 9.871 9.871 9.871 xc_rho_set_and_dset_create 45 12.4 0.215 0.215 9.692 9.692 qmmm_forces 6 3.8 0.001 0.001 9.168 9.168 qmmm_forces_with_gaussian 6 4.8 0.137 0.137 8.646 8.646 fft3d_s 802 15.0 8.616 8.616 8.626 8.626 qs_ks_ddapc 45 10.4 0.001 0.001 6.740 6.740 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 6.348 6.348 init_scf_loop 6 6.8 0.000 0.000 5.470 5.470 pw_poisson_solve 51 9.9 2.316 2.316 5.374 5.374 qmmm_forces_gaussian_low_G 6 6.8 5.252 5.252 5.252 5.252 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.206 5.206 density_rs2pw 45 9.9 0.002 0.002 4.630 4.630 grid_collocate_task_list 45 9.9 4.414 4.414 4.414 4.414 sum_up_and_integrate 45 10.4 0.234 0.234 4.250 4.250 cp_ddapc_apply_CD 45 11.4 0.006 0.006 4.144 4.144 integrate_v_rspace 45 11.4 0.011 0.011 4.016 4.016 ------------------------------------------------------------------------------- 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 0.034 0.036 87.893 87.894 qs_mol_dyn_low 1 2.0 0.004 0.004 86.513 86.588 qs_forces 6 3.8 0.001 0.001 61.798 61.799 qs_energies 6 4.8 0.000 0.000 59.032 59.032 scf_env_do_scf 6 5.8 0.000 0.001 57.561 57.561 scf_env_do_scf_inner_loop 113 6.2 0.002 0.009 55.241 55.242 rebuild_ks_matrix 119 8.1 0.000 0.000 41.177 41.190 qs_ks_build_kohn_sham_matrix 119 9.1 0.020 0.022 41.176 41.189 qs_ks_update_qs_env 119 7.3 0.001 0.001 38.766 38.779 velocity_verlet 5 3.0 0.002 0.003 37.279 37.283 pw_transfer 2446 11.8 0.267 0.283 26.653 26.911 fft_wrap_pw1pw2 2059 12.8 0.031 0.033 25.835 26.124 fft_wrap_pw1pw2_150 1321 14.0 2.229 2.420 24.978 25.311 qs_vxc_create 119 10.1 0.004 0.004 20.883 20.888 xc_vxc_pw_create 119 11.1 0.353 0.433 20.879 20.885 fft3d_ps 2059 14.8 11.527 12.777 19.495 19.742 qs_rho_update_rho 119 7.3 0.001 0.001 16.213 16.215 calculate_rho_elec 119 8.3 0.085 0.094 16.213 16.214 sum_up_and_integrate 119 10.1 0.086 0.094 14.784 14.818 integrate_v_rspace 119 11.1 0.004 0.005 14.697 14.730 qmmm_forces 6 3.8 0.003 0.003 14.222 14.222 qmmm_forces_with_gaussian 6 4.8 0.401 0.491 13.680 13.883 rs_pw_transfer 988 11.5 0.016 0.018 11.410 11.728 density_rs2pw 119 9.3 0.009 0.011 9.942 10.259 xc_rho_set_and_dset_create 119 12.1 0.451 0.521 9.748 10.095 qmmm_el_coupling 6 3.8 0.000 0.000 9.597 9.663 qmmm_elec_with_gaussian 6 4.8 0.384 0.514 9.594 9.659 potential_pw2rs 119 12.1 0.009 0.010 8.909 8.919 mp_alltoall_z22v 2059 16.8 4.952 6.511 4.952 6.511 grid_collocate_task_list 119 9.3 5.956 6.218 5.956 6.218 pw_restrict_s3 18 5.8 2.164 2.206 6.138 6.202 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 5.940 6.150 pw_integral_ab 2761 7.7 5.373 5.441 5.753 5.952 grid_integrate_task_list 119 12.1 5.405 5.697 5.405 5.697 qmmm_forces_gaussian_low_G 6 6.8 4.865 5.076 4.865 5.076 rs_pw_transfer_PW2RS_150 125 13.9 2.557 2.620 4.899 4.940 qmmm_elec_with_gaussian:spline 6 5.8 0.000 0.000 4.808 4.873 pw_prolongate_s3 18 6.8 1.665 1.690 4.808 4.873 yz_to_x 964 15.3 1.113 1.276 3.582 4.618 x_to_yz 1095 16.3 1.853 2.066 4.335 4.546 rs_pw_transfer_RS2PW_150 125 11.2 2.124 2.267 4.155 4.474 mp_waitany 4028 12.8 3.480 3.986 3.480 3.986 qs_scf_new_mos 113 7.2 0.001 0.001 3.155 3.163 qs_scf_loop_do_ot 113 8.2 0.001 0.001 3.155 3.163 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 3.087 3.142 ot_scf_mini 113 9.2 0.002 0.002 3.022 3.028 qs_ks_ddapc 119 10.1 0.002 0.003 2.820 2.978 dbcsr_multiply_generic 2588 12.3 0.076 0.087 2.851 2.903 mp_sum_dm3 33 5.7 2.343 2.466 2.343 2.466 pw_gather_p 964 14.3 2.053 2.425 2.053 2.425 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 2.422 2.423 init_scf_loop 6 6.8 0.000 0.000 2.316 2.316 mp_waitall_1 188862 16.2 2.030 2.195 2.030 2.195 qmmm_elec_gaussian_low_G 6 6.8 2.118 2.170 2.118 2.170 pw_scatter_p 1095 15.3 1.971 2.095 1.971 2.095 ot_mini 113 10.2 0.001 0.001 1.910 1.920 pw_derive 732 12.5 1.651 1.896 1.651 1.896 ------------------------------------------------------------------------------- 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=33.95899999999999, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=65.538, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="force_nonbond", label="force_nonbond", y=11.179, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="pw_scatter_s", label="pw_scatter_s", y=10.766, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="pw_integral_ab", label="pw_integral_ab", y=9.871, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="fft3d_s", label="fft3d_s", y=8.616, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=4.414, 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="fft3d_ps", label="fft3d_ps", 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=52.562, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=2.118, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="force_nonbond", label="force_nonbond", 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=5.373, 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="grid_collocate_task_list", label="grid_collocate_task_list", y=5.956, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.952, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="fft3d_ps", label="fft3d_ps", y=11.527, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.405, yerr=0.0 Summary: Performance test works fine. Status: OK Uploading artifacts... done EndDate: 2021-07-31 12:00:56+00:00