StartDate: 2021-05-06 20:07:54+00:00 CpuId: 64x Intel Xeon W 2000 / Scalable Bronze 3000 / Silver 4000 / Gold 5000 / 6000 / Platinum 8000 (Skylake), 14nm CommitSHA: ac5f7b4be3815488918fef4ba3a8aea5b841762c CommitTime: 2021-05-06 19:22:51 +0200 CommitAuthor: Matthias Krack CommitSubject: Revise MO information printout 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: ac5f7b4be3815488918fef4ba3a8aea5b841762c CommitTime: 2021-05-06 19:22:51 +0200 CommitAuthor: Matthias Krack CommitSubject: Revise MO information printout ========== 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 0.033 0.033 203.769 203.769 qs_mol_dyn_low 1 2.0 0.004 0.004 202.933 202.933 qs_forces 11 3.9 0.002 0.002 202.871 202.871 qs_energies 11 4.9 0.001 0.001 189.824 189.824 scf_env_do_scf 11 5.9 0.001 0.001 157.479 157.479 velocity_verlet 10 3.0 0.002 0.002 142.280 142.280 scf_env_do_scf_inner_loop 108 6.5 0.012 0.012 102.945 102.945 init_scf_loop 11 6.9 0.001 0.001 54.317 54.317 prepare_preconditioner 11 7.9 0.000 0.000 49.450 49.450 make_preconditioner 11 8.9 0.000 0.000 49.450 49.450 make_full_inverse_cholesky 11 9.9 0.000 0.000 47.431 47.431 rebuild_ks_matrix 119 8.3 0.001 0.001 46.208 46.208 qs_ks_build_kohn_sham_matrix 119 9.3 0.021 0.021 46.207 46.207 qs_rho_update_rho 119 7.7 0.001 0.001 41.386 41.386 calculate_rho_elec 119 8.7 1.600 1.600 41.385 41.385 qs_ks_update_qs_env 119 7.6 0.001 0.001 41.201 41.201 grid_collocate_task_list 119 9.7 34.796 34.796 34.796 34.796 sum_up_and_integrate 119 10.3 0.419 0.419 32.595 32.595 cp_fm_cholesky_invert 11 10.9 32.303 32.303 32.303 32.303 integrate_v_rspace 119 11.3 0.166 0.166 32.176 32.176 grid_integrate_task_list 119 12.3 28.967 28.967 28.967 28.967 qs_scf_new_mos 108 7.5 0.001 0.001 28.255 28.255 qs_scf_loop_do_ot 108 8.5 0.001 0.001 28.254 28.254 ot_scf_mini 108 9.5 0.004 0.004 26.585 26.585 dbcsr_multiply_generic 2286 12.5 0.210 0.210 26.194 26.194 ot_mini 108 10.5 0.001 0.001 16.991 16.991 init_scf_run 11 5.9 0.001 0.001 15.502 15.502 scf_env_initial_rho_setup 11 6.9 0.001 0.001 15.501 15.501 make_m2s 4572 13.5 0.072 0.072 15.347 15.347 wfi_extrapolate 11 7.9 0.001 0.001 14.572 14.572 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 12.619 12.619 cp_gemm 81 9.0 0.000 0.000 12.059 12.059 cp_gemm_fm_gemm 81 10.0 0.001 0.001 12.058 12.058 cp_fm_gemm 81 11.0 12.058 12.058 12.058 12.058 pw_transfer 1439 11.6 0.114 0.114 9.340 9.340 cp_fm_cholesky_decompose 22 10.9 8.644 8.644 8.644 8.644 qs_ot_get_derivative 108 11.5 0.002 0.002 8.520 8.520 fft_wrap_pw1pw2 1201 12.6 0.011 0.011 8.491 8.491 ot_diis_step 108 11.5 0.006 0.006 8.467 8.467 dbcsr_make_dense_low 5837 15.5 0.142 0.142 8.055 8.055 make_images 4572 14.5 2.848 2.848 7.908 7.908 make_dense_data 5837 16.5 6.366 6.366 7.893 7.893 dbcsr_copy 2102 12.0 0.308 0.308 7.289 7.289 fft_wrap_pw1pw2_140 487 13.2 0.925 0.925 7.181 7.181 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 6.998 6.998 apply_single 119 13.6 0.001 0.001 6.998 6.998 dbcsr_complete_redistribute 329 12.2 3.219 3.219 6.989 6.989 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 6.935 6.935 dbcsr_copy_into_existing 22 7.9 6.908 6.908 6.908 6.908 dbcsr_make_images_dense 3978 14.8 0.029 0.029 6.820 6.820 qs_env_update_s_mstruct 11 6.9 0.000 0.000 6.668 6.668 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 6.110 6.110 qs_create_task_list 11 7.9 0.000 0.000 6.072 6.072 generate_qs_task_list 11 8.9 4.144 4.144 6.072 6.072 copy_dbcsr_to_fm 153 11.3 0.004 0.004 5.540 5.540 pw_poisson_solve 119 10.3 2.164 2.164 5.522 5.522 multiply_cannon 2286 13.5 0.399 0.399 5.342 5.342 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 5.294 5.294 density_rs2pw 119 9.7 0.007 0.007 4.989 4.989 qs_ot_get_p 119 10.4 0.001 0.001 4.897 4.897 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 4.443 4.443 multiply_cannon_loop 2286 14.5 0.105 0.105 4.358 4.358 multiply_cannon_multrec 2286 15.5 4.172 4.172 4.251 4.251 ------------------------------------------------------------------------------- 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 0.007 0.010 117.065 117.066 qs_mol_dyn_low 1 2.0 0.006 0.007 116.941 116.948 qs_forces 11 3.9 0.002 0.002 116.883 116.884 qs_energies 11 4.9 0.001 0.002 111.430 111.433 scf_env_do_scf 11 5.9 0.001 0.001 99.372 99.374 velocity_verlet 10 3.0 0.002 0.003 80.032 80.034 scf_env_do_scf_inner_loop 108 6.5 0.003 0.012 65.229 65.230 init_scf_loop 11 6.9 0.000 0.001 34.121 34.122 rebuild_ks_matrix 119 8.3 0.001 0.001 32.143 32.179 qs_ks_build_kohn_sham_matrix 119 9.3 0.023 0.024 32.142 32.178 prepare_preconditioner 11 7.9 0.000 0.000 30.837 30.855 make_preconditioner 11 8.9 0.000 0.000 30.837 30.855 make_full_inverse_cholesky 11 9.9 0.000 0.000 30.661 30.695 cp_fm_cholesky_invert 11 10.9 29.826 29.846 29.826 29.846 qs_ks_update_qs_env 119 7.6 0.001 0.001 28.588 28.623 qs_rho_update_rho 119 7.7 0.001 0.001 25.293 25.325 calculate_rho_elec 119 8.7 0.050 0.052 25.292 25.325 sum_up_and_integrate 119 10.3 0.057 0.062 25.217 25.247 integrate_v_rspace 119 11.3 0.005 0.005 25.160 25.189 dbcsr_multiply_generic 2286 12.5 0.132 0.138 19.972 20.075 grid_collocate_task_list 119 9.7 17.681 18.606 17.681 18.606 grid_integrate_task_list 119 12.3 17.487 18.321 17.487 18.321 qs_scf_new_mos 108 7.5 0.001 0.001 16.487 16.521 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.486 16.520 ot_scf_mini 108 9.5 0.003 0.004 15.487 15.517 multiply_cannon 2286 13.5 0.235 0.242 13.420 13.749 multiply_cannon_loop 2286 14.5 0.234 0.253 12.110 12.486 mp_waitall_1 169478 16.3 10.075 10.339 10.075 10.339 ot_mini 108 10.5 0.001 0.001 9.227 9.261 rs_pw_transfer 974 11.9 0.018 0.020 8.081 8.878 init_scf_run 11 5.9 0.000 0.002 8.572 8.573 scf_env_initial_rho_setup 11 6.9 0.000 0.001 8.572 8.572 wfi_extrapolate 11 7.9 0.001 0.001 8.095 8.095 density_rs2pw 119 9.7 0.008 0.010 6.927 7.744 pw_transfer 1439 11.6 0.154 0.165 6.849 6.956 multiply_cannon_metrocomm3 18288 15.5 0.076 0.080 6.422 6.756 fft_wrap_pw1pw2 1201 12.6 0.014 0.015 6.519 6.604 cp_gemm 81 9.0 0.000 0.000 6.534 6.542 cp_gemm_fm_gemm 81 10.0 0.000 0.000 6.533 6.541 cp_fm_gemm 81 11.0 6.533 6.541 6.533 6.541 potential_pw2rs 119 12.3 0.010 0.011 6.174 6.183 fft_wrap_pw1pw2_140 487 13.2 0.588 0.624 5.623 5.782 fft3d_ps 1201 14.6 2.597 2.857 4.990 5.069 qs_ot_get_derivative 108 11.5 0.001 0.002 4.594 4.631 multiply_cannon_multrec 18288 15.5 4.344 4.609 4.361 4.627 ot_diis_step 108 11.5 0.005 0.006 4.576 4.577 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 4.493 4.545 apply_single 119 13.6 0.001 0.001 4.493 4.545 make_m2s 4572 13.5 0.075 0.079 4.326 4.391 mp_waitany 9880 13.7 3.181 3.974 3.181 3.974 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.791 3.802 make_images 4572 14.5 0.189 0.195 3.628 3.701 rs_pw_transfer_RS2PW_140 130 11.5 0.519 0.548 2.671 3.479 rs_pw_transfer_PW2RS_140 130 13.9 1.304 1.340 2.940 2.963 mp_alltoall_d11v 2130 13.8 1.835 2.346 1.835 2.346 ------------------------------------------------------------------------------- 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=87.001, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=34.796, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="cp_fm_cholesky_invert", label="cp_fm_cholesky_invert", y=32.303, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=28.967, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="cp_fm_gemm", label="cp_fm_gemm", y=12.058, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="cp_fm_cholesky_decompose", label="cp_fm_cholesky_decompose", y=8.644, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="mp_waitall_1", label="mp_waitall_1", 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=35.462999999999994, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.681, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="cp_fm_cholesky_invert", label="cp_fm_cholesky_invert", y=29.826, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=17.487, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="cp_fm_gemm", label="cp_fm_gemm", y=6.533, 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="mp_waitall_1", label="mp_waitall_1", y=10.075, 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 0.033 0.033 237.652 237.652 qs_mol_dyn_low 1 2.0 0.004 0.004 236.805 236.805 qs_forces 11 3.9 0.002 0.002 236.743 236.743 qs_energies 11 4.9 0.001 0.001 222.127 222.127 scf_env_do_scf 11 5.9 0.001 0.001 186.138 186.138 velocity_verlet 10 3.0 0.002 0.002 162.896 162.896 scf_env_do_scf_inner_loop 96 6.5 0.010 0.010 129.413 129.413 rebuild_ks_matrix 107 8.3 0.001 0.001 65.006 65.006 qs_ks_build_kohn_sham_matrix 107 9.3 0.019 0.019 65.005 65.005 qs_rho_update_rho 107 7.7 0.001 0.001 59.550 59.550 calculate_rho_elec 107 8.7 1.430 1.430 59.549 59.549 qs_ks_update_qs_env 107 7.6 0.001 0.001 58.317 58.317 init_scf_loop 11 6.9 0.000 0.000 56.494 56.494 sum_up_and_integrate 107 10.3 0.378 0.378 53.377 53.377 grid_collocate_task_list 107 9.7 53.028 53.028 53.028 53.028 integrate_v_rspace 107 11.3 0.146 0.146 52.999 52.999 grid_integrate_task_list 107 12.3 49.789 49.789 49.789 49.789 prepare_preconditioner 11 7.9 0.000 0.000 48.898 48.898 make_preconditioner 11 8.9 0.000 0.000 48.898 48.898 make_full_inverse_cholesky 11 9.9 0.000 0.000 46.870 46.870 cp_fm_cholesky_invert 11 10.9 31.944 31.944 31.944 31.944 qs_scf_new_mos 96 7.5 0.001 0.001 24.522 24.522 qs_scf_loop_do_ot 96 8.5 0.001 0.001 24.521 24.521 ot_scf_mini 96 9.5 0.003 0.003 23.170 23.170 dbcsr_multiply_generic 1966 12.4 0.171 0.171 22.750 22.750 init_scf_run 11 5.9 0.001 0.001 17.655 17.655 scf_env_initial_rho_setup 11 6.9 0.001 0.001 17.654 17.654 wfi_extrapolate 11 7.9 0.001 0.001 16.527 16.527 ot_mini 96 10.5 0.001 0.001 14.688 14.688 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.749 13.749 make_m2s 3932 13.4 0.060 0.060 12.972 12.972 cp_gemm 81 9.0 0.000 0.000 11.979 11.979 cp_gemm_fm_gemm 81 10.0 0.000 0.000 11.979 11.979 cp_fm_gemm 81 11.0 11.978 11.978 11.978 11.978 pw_transfer 1295 11.6 0.098 0.098 8.670 8.670 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 8.431 8.431 fft_wrap_pw1pw2 1081 12.6 0.010 0.010 8.328 8.328 cp_fm_cholesky_decompose 22 10.9 8.145 8.145 8.145 8.145 qs_ot_get_derivative 96 11.5 0.002 0.002 8.046 8.046 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.870 7.870 qs_create_task_list 11 7.9 0.000 0.000 7.298 7.298 generate_qs_task_list 11 8.9 5.388 5.388 7.297 7.297 dbcsr_make_dense_low 4961 15.5 0.099 0.099 7.207 7.207 make_dense_data 4961 16.5 5.019 5.019 7.092 7.092 dbcsr_copy 1855 11.9 0.406 0.406 7.043 7.043 dbcsr_complete_redistribute 317 12.2 3.217 3.217 7.032 7.032 fft_wrap_pw1pw2_140 439 13.2 0.859 0.859 6.951 6.951 ot_diis_step 96 11.5 0.005 0.005 6.638 6.638 dbcsr_copy_into_existing 22 7.9 6.578 6.578 6.579 6.579 make_images 3932 14.4 2.308 2.308 6.471 6.471 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 6.408 6.408 apply_single 107 13.6 0.000 0.000 6.408 6.408 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 6.182 6.182 dbcsr_make_images_dense 3386 14.7 0.023 0.023 6.055 6.055 copy_dbcsr_to_fm 147 11.2 0.004 0.004 5.759 5.759 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 5.158 5.158 density_rs2pw 107 9.7 0.006 0.006 5.091 5.091 ------------------------------------------------------------------------------- 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 0.011 170.540 170.541 qs_mol_dyn_low 1 2.0 0.004 0.005 170.436 170.442 qs_forces 11 3.9 0.002 0.002 170.381 170.382 qs_energies 11 4.9 0.001 0.002 161.309 161.315 scf_env_do_scf 11 5.9 0.001 0.001 146.310 146.311 velocity_verlet 10 3.0 0.002 0.003 112.473 112.474 scf_env_do_scf_inner_loop 96 6.5 0.003 0.010 108.554 108.555 rebuild_ks_matrix 107 8.3 0.001 0.001 60.938 60.978 qs_ks_build_kohn_sham_matrix 107 9.3 0.020 0.021 60.938 60.978 sum_up_and_integrate 107 10.3 0.049 0.053 54.827 54.851 integrate_v_rspace 107 11.3 0.004 0.006 54.778 54.803 qs_ks_update_qs_env 107 7.6 0.001 0.002 53.705 53.741 qs_rho_update_rho 107 7.7 0.001 0.001 51.966 51.995 calculate_rho_elec 107 8.7 0.044 0.047 51.965 51.994 grid_integrate_task_list 107 12.3 47.409 48.624 47.409 48.624 grid_collocate_task_list 107 9.7 44.661 45.718 44.661 45.718 init_scf_loop 11 6.9 0.001 0.001 37.737 37.738 prepare_preconditioner 11 7.9 0.000 0.000 31.142 31.150 make_preconditioner 11 8.9 0.000 0.000 31.142 31.150 make_full_inverse_cholesky 11 9.9 0.000 0.000 30.974 30.998 cp_fm_cholesky_invert 11 10.9 30.178 30.199 30.178 30.199 dbcsr_multiply_generic 1966 12.4 0.115 0.118 17.549 17.651 qs_scf_new_mos 96 7.5 0.001 0.001 14.320 14.351 qs_scf_loop_do_ot 96 8.5 0.001 0.001 14.319 14.350 ot_scf_mini 96 9.5 0.003 0.003 13.439 13.476 multiply_cannon 1966 13.4 0.201 0.207 11.836 12.083 init_scf_run 11 5.9 0.000 0.002 11.484 11.484 scf_env_initial_rho_setup 11 6.9 0.000 0.001 11.483 11.484 multiply_cannon_loop 1966 14.4 0.202 0.209 10.690 10.978 wfi_extrapolate 11 7.9 0.001 0.001 10.767 10.767 mp_waitall_1 146670 16.2 9.032 9.387 9.032 9.387 rs_pw_transfer 878 11.9 0.016 0.017 8.025 9.279 ot_mini 96 10.5 0.001 0.001 8.019 8.053 density_rs2pw 107 9.7 0.007 0.008 6.699 7.997 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 7.440 7.446 cp_gemm 81 9.0 0.000 0.000 6.466 6.475 cp_gemm_fm_gemm 81 10.0 0.000 0.000 6.466 6.474 cp_fm_gemm 81 11.0 6.466 6.474 6.466 6.474 pw_transfer 1295 11.6 0.137 0.141 5.836 5.910 multiply_cannon_metrocomm3 15728 15.4 0.066 0.069 5.654 5.895 fft_wrap_pw1pw2 1081 12.6 0.013 0.014 5.542 5.612 potential_pw2rs 107 12.3 0.009 0.010 5.437 5.448 fft_wrap_pw1pw2_140 439 13.2 0.518 0.544 4.767 4.929 mp_waitany 8968 13.7 3.411 4.708 3.411 4.708 rs_pw_transfer_RS2PW_140 118 11.5 0.441 0.465 3.008 4.270 fft3d_ps 1081 14.6 2.292 2.403 4.188 4.268 qs_ot_get_derivative 96 11.5 0.001 0.001 3.983 4.017 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.981 4.016 apply_single 107 13.6 0.001 0.001 3.980 4.016 ot_diis_step 96 11.5 0.004 0.004 3.990 3.990 multiply_cannon_multrec 15728 15.4 3.857 3.953 3.871 3.969 make_m2s 3932 13.4 0.065 0.067 3.802 3.879 mp_alltoall_d11v 1998 13.7 2.236 3.848 2.236 3.848 rs_gather_matrices 107 12.3 0.127 0.141 1.875 3.494 ------------------------------------------------------------------------------- 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=82.76799999999997, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=53.028, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=49.789, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="cp_fm_cholesky_invert", label="cp_fm_cholesky_invert", y=31.944, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="cp_fm_gemm", label="cp_fm_gemm", y=11.978, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="cp_fm_cholesky_decompose", label="cp_fm_cholesky_decompose", y=8.145, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="mp_waitall_1", label="mp_waitall_1", 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=32.79399999999998, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=44.661, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=47.409, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="cp_fm_cholesky_invert", label="cp_fm_cholesky_invert", y=30.178, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="cp_fm_gemm", label="cp_fm_gemm", y=6.466, 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="mp_waitall_1", label="mp_waitall_1", y=9.032, 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 0.413 0.413 271.889 271.889 qs_energies 1 2.0 0.000 0.000 270.572 270.572 scf_env_do_scf 1 3.0 0.000 0.000 267.720 267.720 qs_ks_update_qs_env 8 5.0 0.000 0.000 254.338 254.338 rebuild_ks_matrix 7 6.0 0.000 0.000 254.231 254.231 qs_ks_build_kohn_sham_matrix 7 7.0 0.002 0.002 254.231 254.231 hfx_ks_matrix 7 8.0 0.000 0.000 182.981 182.981 integrate_four_center 7 9.0 9.942 9.942 182.948 182.948 integrate_four_center_main 7 10.0 1.300 1.300 163.572 163.572 integrate_four_center_bin 448 11.0 162.271 162.271 162.271 162.271 scf_env_do_scf_inner_loop 7 4.0 0.001 0.001 152.475 152.475 init_scf_loop 1 4.0 0.000 0.000 115.226 115.226 cp_gemm 129 10.3 0.001 0.001 54.594 54.594 cp_gemm_fm_gemm 129 11.3 0.000 0.000 54.593 54.593 cp_fm_gemm 129 12.3 54.593 54.593 54.593 54.593 admm_mo_calc_rho_aux 7 8.0 0.000 0.000 32.256 32.256 admm_fit_mo_coeffs 7 9.0 0.000 0.000 29.523 29.523 admm_mo_merge_derivs 7 8.0 0.000 0.000 27.620 27.620 merge_mo_derivs_diag 7 9.0 0.024 0.024 27.620 27.620 purify_mo_diag 7 10.0 0.001 0.001 15.781 15.781 fit_mo_coeffs 7 10.0 0.000 0.000 13.742 13.742 integrate_four_center_load 7 10.0 0.001 0.001 8.872 8.872 hfx_load_balance 1 11.0 0.002 0.002 8.872 8.872 prepare_preconditioner 1 5.0 0.000 0.000 7.617 7.617 make_preconditioner 1 6.0 0.000 0.000 7.617 7.617 calculate_rho_elec 15 7.4 0.195 0.195 6.379 6.379 grid_collocate_task_list 15 8.4 5.598 5.598 5.598 5.598 ------------------------------------------------------------------------------- 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 0.022 0.051 216.550 216.551 qs_energies 1 2.0 0.000 0.000 216.381 216.382 scf_env_do_scf 1 3.0 0.000 0.000 215.720 215.720 qs_ks_update_qs_env 8 5.0 0.000 0.000 209.228 209.229 rebuild_ks_matrix 7 6.0 0.000 0.000 209.214 209.215 qs_ks_build_kohn_sham_matrix 7 7.0 0.002 0.002 209.214 209.215 hfx_ks_matrix 7 8.0 0.000 0.001 175.005 175.025 integrate_four_center 7 9.0 0.122 0.409 174.993 175.013 integrate_four_center_main 7 10.0 0.004 0.005 160.425 164.701 integrate_four_center_bin 448 11.0 160.421 164.697 160.421 164.697 scf_env_do_scf_inner_loop 7 4.0 0.000 0.001 127.575 127.575 init_scf_loop 1 4.0 0.000 0.000 88.143 88.143 cp_gemm 129 10.3 0.000 0.001 25.963 25.970 cp_gemm_fm_gemm 129 11.3 0.000 0.000 25.962 25.970 cp_fm_gemm 129 12.3 25.962 25.970 25.962 25.970 admm_mo_merge_derivs 7 8.0 0.000 0.000 15.058 15.060 merge_mo_derivs_diag 7 9.0 0.013 0.015 15.058 15.060 admm_mo_calc_rho_aux 7 8.0 0.000 0.000 12.752 12.761 admm_fit_mo_coeffs 7 9.0 0.000 0.000 11.657 11.659 integrate_four_center_load 7 10.0 0.000 0.000 9.227 9.231 hfx_load_balance 1 11.0 0.001 0.001 9.227 9.231 mp_sync 49 10.7 4.449 7.379 4.449 7.379 purify_mo_diag 7 10.0 0.000 0.000 6.793 6.796 fit_mo_coeffs 7 10.0 0.000 0.000 4.864 4.866 hfx_load_balance_bin 1 12.0 4.375 4.646 4.375 4.646 hfx_load_balance_count 1 12.0 4.358 4.602 4.358 4.602 ------------------------------------------------------------------------------- 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=38.185, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="integrate_four_center_bin", label="integrate_four_center_bin", y=162.271, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="cp_fm_gemm", label="cp_fm_gemm", y=54.593, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="integrate_four_center", label="integrate_four_center", y=9.942, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=5.598, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="integrate_four_center_main", label="integrate_four_center_main", y=1.3, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="mp_sync", label="mp_sync", y=0.0, 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 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=16.85900000000001, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="integrate_four_center_bin", label="integrate_four_center_bin", y=160.421, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="cp_fm_gemm", label="cp_fm_gemm", y=25.962, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="integrate_four_center", label="integrate_four_center", y=0.122, 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="integrate_four_center_main", label="integrate_four_center_main", y=0.004, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="mp_sync", label="mp_sync", y=4.449, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="hfx_load_balance_count", label="hfx_load_balance_count", y=4.358, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="hfx_load_balance_bin", label="hfx_load_balance_bin", y=4.375, 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 0.014 0.014 408.160 408.160 qs_energies 1 2.0 0.000 0.000 407.629 407.629 mp2_main 1 3.0 0.000 0.000 401.804 401.804 mp2_gpw_main 1 4.0 0.001 0.001 401.584 401.584 rpa_ri_compute_en 1 5.0 0.000 0.000 379.445 379.445 rpa_num_int 1 6.0 0.000 0.000 379.417 379.417 compute_mat_P_omega 1 7.0 0.002 0.002 211.780 211.780 compute_mat_P_omega_contract 10 8.0 13.760 13.760 210.437 210.437 dbcsr_t_total 2336 9.6 0.016 0.016 197.191 197.191 cp_gemm 105 8.4 0.000 0.000 134.204 134.204 cp_gemm_fm_gemm 105 9.4 0.000 0.000 134.203 134.203 cp_fm_gemm 105 10.4 134.203 134.203 134.203 134.203 dbcsr_t_contract 787 11.0 50.716 50.716 119.653 119.653 GW_matrix_operations 10 7.0 0.008 0.008 98.127 98.127 compute_mat_P_omega_calc_M_occ 250 9.0 13.792 13.792 79.091 79.091 dbcsr_t_copy 1103 10.7 21.567 21.567 76.012 76.012 dbcsr_tas_total 1149 12.2 0.052 0.052 61.927 61.927 dbcsr_tas_multiply 807 12.1 0.002 0.002 60.425 60.425 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 47.891 47.891 rpa_num_int_RPA_matrix_operati 10 7.0 0.000 0.000 46.075 46.075 dbcsr_multiply_generic 837 15.8 0.152 0.152 45.456 45.456 dbcsr_tas_dbcsr 807 14.1 0.003 0.003 45.165 45.165 contract_P_omega_with_mat_L 10 8.0 0.000 0.000 43.945 43.945 dbcsr_tas_mm_1N 524 15.1 0.002 0.002 32.071 32.071 dbcsr_tas_reserve_blocks_index 3261 13.7 7.415 7.415 31.457 31.457 multiply_cannon 837 16.8 0.551 0.551 28.077 28.077 dbcsr_tas_copy 574 11.4 17.787 17.787 25.667 25.667 dbcsr_t_reserve_blocks_index 2280 12.5 1.283 1.283 24.881 24.881 multiply_cannon_loop 837 17.8 0.908 0.908 24.427 24.427 dbcsr_reserve_blocks 3717 14.7 23.166 23.166 23.626 23.626 dbcsr_t_reserve_blocks_index_a 2222 11.6 0.012 0.012 23.518 23.518 multiply_cannon_multrec 837 18.8 21.379 21.379 22.221 22.221 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 22.085 22.085 compute_QP_energies 1 7.0 0.000 0.000 21.426 21.426 compute_self_energy_cubic_gw 1 8.0 0.110 0.110 21.426 21.426 compute_mat_P_omega_copy_M_occ 250 9.0 0.001 0.001 20.775 20.775 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 15.317 15.317 dbcsr_t_copy_nocomm 251 12.0 12.049 12.049 14.595 14.595 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 13.545 13.545 make_m2s 1674 16.8 0.109 0.109 12.547 12.547 make_images 1674 17.8 6.105 6.105 12.011 12.011 dbcsr_tas_mm_2 251 15.0 0.001 0.001 11.559 11.559 cp_fm_cholesky_invert 10 8.0 11.147 11.147 11.147 11.147 dbcsr_finalize 9888 13.6 1.753 1.753 9.286 9.286 contract_cubic_gw 21 9.0 0.000 0.000 8.866 8.866 ------------------------------------------------------------------------------- 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 0.010 214.569 214.570 qs_energies 1 2.0 0.000 0.001 214.450 214.455 mp2_main 1 3.0 0.000 0.000 212.287 212.292 mp2_gpw_main 1 4.0 0.000 0.000 212.226 212.231 rpa_ri_compute_en 1 5.0 0.000 0.000 206.486 206.491 rpa_num_int 1 6.0 0.000 0.001 206.478 206.483 cp_gemm 105 8.4 0.000 0.001 151.900 151.975 cp_gemm_fm_gemm 105 9.4 0.000 0.000 151.899 151.974 cp_fm_gemm 105 10.4 151.899 151.974 151.899 151.974 GW_matrix_operations 10 7.0 0.001 0.001 105.930 105.960 rpa_num_int_RPA_matrix_operati 10 7.0 0.000 0.000 48.938 48.953 contract_P_omega_with_mat_L 10 8.0 0.000 0.000 48.772 48.791 dbcsr_t_total 2336 9.6 0.017 0.018 46.349 46.352 compute_mat_P_omega 1 7.0 0.001 0.002 45.772 45.776 compute_mat_P_omega_contract 10 8.0 0.819 0.849 44.889 44.895 dbcsr_t_contract 787 11.0 2.010 2.164 34.342 34.345 dbcsr_tas_total 1149 12.2 0.070 0.075 30.257 30.259 dbcsr_tas_multiply 807 12.1 0.002 0.003 30.140 30.142 dbcsr_tas_dbcsr 807 14.1 0.004 0.004 21.743 21.746 dbcsr_multiply_generic 837 15.8 0.072 0.076 18.315 19.174 compute_mat_P_omega_calc_M_occ 250 9.0 0.789 0.821 14.923 14.923 multiply_cannon 837 16.8 0.143 0.159 10.956 11.598 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 11.108 11.109 multiply_cannon_loop 837 17.8 0.046 0.049 9.990 10.598 dbcsr_t_copy 1111 10.7 4.603 4.855 10.213 10.501 dbcsr_tas_mm_1N 524 15.1 0.003 0.004 9.523 10.099 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 9.624 9.625 mp_sync 8660 11.6 7.397 8.631 7.397 8.631 dbcsr_tas_mm_2 251 15.0 0.002 0.002 8.365 8.366 multiply_cannon_multrec 1386 17.8 7.577 7.949 7.851 8.196 cp_fm_cholesky_invert 10 8.0 7.902 7.919 7.902 7.919 make_m2s 1674 16.8 0.048 0.051 6.270 6.674 make_images 1674 17.8 0.267 0.280 6.181 6.582 mp2_ri_gpw_compute_in 1 5.0 0.000 0.001 5.738 5.738 compute_QP_energies 1 7.0 0.000 0.000 5.454 5.454 compute_self_energy_cubic_gw 1 8.0 0.005 0.006 5.452 5.454 get_2c_integrals 1 6.0 0.000 0.000 4.492 4.494 ------------------------------------------------------------------------------- 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=145.98200000000003, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="cp_fm_gemm", label="cp_fm_gemm", y=134.203, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbcsr_t_contract", label="dbcsr_t_contract", y=50.716, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbcsr_reserve_blocks", label="dbcsr_reserve_blocks", y=23.166, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbcsr_t_copy", label="dbcsr_t_copy", y=21.567, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=21.379, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="cp_fm_cholesky_invert", label="cp_fm_cholesky_invert", y=11.147, 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=33.18100000000001, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="cp_fm_gemm", label="cp_fm_gemm", y=151.899, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbcsr_t_contract", label="dbcsr_t_contract", y=2.01, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbcsr_reserve_blocks", label="dbcsr_reserve_blocks", y=0.0, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbcsr_t_copy", label="dbcsr_t_copy", y=4.603, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=7.577, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="cp_fm_cholesky_invert", label="cp_fm_cholesky_invert", y=7.902, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="mp_sync", label="mp_sync", y=7.397, 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 0.086 328.228 328.228 qs_energies 1 2.0 0.000 0.000 328.054 328.054 ls_scf 1 3.0 0.000 0.000 325.953 325.953 ls_scf_main 1 4.0 0.002 0.002 308.528 308.528 density_matrix_trs4 11 5.0 0.013 0.013 150.740 150.740 ls_scf_dm_to_ks 11 5.0 0.000 0.000 150.415 150.415 matrix_ls_to_qs 11 6.0 0.000 0.000 145.859 145.859 dbcsr_multiply_generic 185 6.1 0.490 0.490 99.319 99.319 dbcsr_copy_into_existing 11 7.0 90.783 90.783 90.783 90.783 dbcsr_complete_redistribute 23 7.5 43.527 43.527 60.246 60.246 multiply_cannon 185 7.1 0.512 0.512 59.812 59.812 matrix_decluster 11 7.0 0.000 0.000 55.074 55.074 multiply_cannon_loop 185 8.1 0.420 0.420 39.378 39.378 multiply_cannon_multrec 185 9.1 37.155 37.155 37.207 37.207 make_m2s 370 7.1 0.031 0.031 33.034 33.034 make_images 370 8.1 7.535 7.535 30.454 30.454 arnoldi_extremal 12 6.1 0.000 0.000 28.508 28.508 arnoldi_normal_ev 12 7.1 0.027 0.027 28.507 28.507 build_subspace 23 8.1 0.140 0.140 27.853 27.853 dbcsr_matrix_vector_mult 652 9.0 0.225 0.225 26.370 26.370 dbcsr_matrix_vector_mult_local 652 10.0 24.626 24.626 24.644 24.644 dbcsr_finalize 646 7.5 0.246 0.246 22.266 22.266 dbcsr_merge_all 597 8.5 3.697 3.697 20.375 20.375 setup_rec_index_2d 370 8.1 19.765 19.765 19.765 19.765 dbcsr_sort_indices 1103 9.9 18.822 18.822 18.822 18.822 ls_scf_init_scf 1 4.0 0.000 0.000 16.520 16.520 quick_finalize 395 10.0 0.701 0.701 16.271 16.271 ls_scf_init_matrix_S 1 5.0 0.000 0.000 16.037 16.037 matrix_sqrt_Newton_Schulz 1 6.0 0.001 0.001 15.107 15.107 dbcsr_special_finalize 370 9.1 0.003 0.003 15.010 15.010 tree_to_linear_d 110 9.4 14.352 14.352 14.352 14.352 dbcsr_new_transposed 2 7.0 0.149 0.149 10.792 10.792 dbcsr_redistribute 2 8.0 10.527 10.527 10.601 10.601 dbcsr_dot_sd 144 6.3 9.707 9.707 9.709 9.709 dbcsr_frobenius_norm 142 6.1 8.522 8.522 8.525 8.525 matrix_qs_to_ls 12 5.1 0.000 0.000 7.677 7.677 matrix_cluster 12 6.1 0.000 0.000 7.677 7.677 make_images_data 370 9.1 0.012 0.012 7.539 7.539 ------------------------------------------------------------------------------- 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 0.008 0.010 102.198 102.199 qs_energies 1 2.0 0.000 0.000 102.095 102.098 ls_scf 1 3.0 0.000 0.000 102.010 102.013 ls_scf_main 1 4.0 0.001 0.003 97.905 97.906 density_matrix_trs4 11 5.0 0.009 0.014 93.775 93.860 dbcsr_multiply_generic 185 6.1 0.074 0.085 87.597 87.810 multiply_cannon 185 7.1 0.049 0.053 73.071 74.308 multiply_cannon_loop 185 8.1 0.232 0.245 68.782 70.517 multiply_cannon_multrec 1480 9.1 45.148 47.405 45.652 47.895 mp_waitall_1 11936 10.3 21.296 23.229 21.296 23.229 multiply_cannon_metrocomm3 1480 9.1 0.020 0.022 12.717 15.718 make_m2s 370 7.1 0.035 0.039 10.071 10.273 make_images 370 8.1 0.752 0.779 9.948 10.156 multiply_cannon_metrocomm1 1480 9.1 0.009 0.010 4.844 6.225 calculate_norms 2960 9.1 5.257 5.456 5.257 5.456 arnoldi_extremal 12 6.1 0.000 0.001 4.800 4.822 arnoldi_normal_ev 12 7.1 0.002 0.008 4.799 4.821 build_subspace 23 8.1 0.040 0.055 4.657 4.660 make_images_data 370 9.1 0.013 0.015 4.142 4.629 mp_sum_l 1039 5.9 3.096 4.271 3.096 4.271 dbcsr_matrix_vector_mult 652 9.0 0.019 0.080 3.597 3.940 hybrid_alltoall_any 393 9.9 0.330 1.694 3.320 3.568 ls_scf_dm_to_ks 11 5.0 0.000 0.000 3.371 3.443 dbcsr_multiply_generic_mpsum_f 137 7.1 0.001 0.001 2.198 3.286 dbcsr_complete_redistribute 23 7.5 1.859 2.095 3.168 3.280 ls_scf_init_scf 1 4.0 0.000 0.000 3.196 3.197 ls_scf_init_matrix_S 1 5.0 0.000 0.000 3.158 3.166 matrix_ls_to_qs 11 6.0 0.000 0.000 2.906 3.043 dbcsr_matrix_vector_mult_local 652 10.0 2.651 3.025 2.655 3.029 matrix_sqrt_Newton_Schulz 1 6.0 0.001 0.001 2.911 2.913 make_images_pack 370 9.1 2.557 2.761 2.563 2.767 matrix_decluster 11 7.0 0.000 0.000 2.642 2.754 buffer_matrices_ensure_size 370 8.1 2.351 2.644 2.351 2.644 dbcsr_add_d 280 6.0 0.001 0.002 2.246 2.314 dbcsr_add_anytype 280 7.0 1.217 1.279 2.245 2.312 ------------------------------------------------------------------------------- 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=112.37200000000001, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_copy_into_existing", label="dbcsr_copy_into_existing", y=90.783, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=43.527, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=37.155, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=24.626, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="setup_rec_index_2d", label="setup_rec_index_2d", y=19.765, 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="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=22.89099999999999, 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=1.859, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=45.148, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=2.651, 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_sum_l", label="mp_sum_l", y=3.096, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="calculate_norms", label="calculate_norms", y=5.257, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=21.296, 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 0.006 0.006 126.343 126.343 lib_test 1 2.0 0.000 0.000 126.335 126.335 dbcsr_run_tests 3 3.0 0.004 0.004 126.335 126.335 test_multiplies_multiproc 3 4.0 0.001 0.001 104.906 104.906 dbcsr_redistribute 9 5.0 74.463 74.463 78.054 78.054 dbcsr_multiply_generic 9 5.0 0.001 0.001 24.710 24.710 dbcsr_make_random_matrix 9 4.0 15.788 15.788 21.342 21.342 multiply_cannon 9 6.0 0.004 0.004 17.808 17.808 multiply_cannon_loop 9 7.0 0.005 0.005 17.232 17.232 multiply_cannon_multrec 9 8.0 17.226 17.226 17.227 17.227 dbcsr_finalize 27 5.7 0.006 0.006 9.376 9.376 dbcsr_merge_all 18 6.5 3.302 3.302 8.692 8.692 tree_to_linear_d 9 7.0 3.375 3.375 3.375 3.375 mp_alltoall_d11v 27 6.0 3.288 3.288 3.288 3.288 ------------------------------------------------------------------------------- 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 27.930 27.931 lib_test 1 2.0 0.000 0.000 27.908 27.920 dbcsr_run_tests 3 3.0 0.001 0.001 27.907 27.919 test_multiplies_multiproc 3 4.0 0.001 0.002 26.763 26.835 dbcsr_multiply_generic 9 5.0 0.001 0.002 24.973 25.049 multiply_cannon 9 6.0 0.003 0.003 22.399 22.781 multiply_cannon_loop 9 7.0 0.004 0.004 21.928 22.351 multiply_cannon_multrec 72 8.0 18.252 19.354 18.253 19.355 mp_waitall_1 576 9.2 4.220 4.799 4.220 4.799 multiply_cannon_metrocomm1 72 8.0 0.002 0.002 3.232 4.004 mp_sum_l 310 2.7 0.750 1.592 0.750 1.592 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.745 1.586 multiply_cannon_metrocomm3 72 8.0 0.000 0.001 0.433 1.272 dbcsr_make_random_matrix 9 4.0 0.891 0.913 1.113 1.156 make_m2s 18 6.0 0.001 0.001 1.087 1.156 make_images 18 7.0 0.027 0.029 1.084 1.153 dbcsr_finalize 27 5.7 0.001 0.001 0.816 0.982 dbcsr_merge_all 18 6.5 0.141 0.171 0.758 0.951 dbcsr_redistribute 9 5.0 0.398 0.456 0.702 0.726 make_images_data 18 8.0 0.001 0.001 0.607 0.690 dbcsr_data_copy_aa2 18 7.5 0.439 0.600 0.439 0.600 hybrid_alltoall_any 18 9.0 0.045 0.185 0.468 0.595 ------------------------------------------------------------------------------- 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=12.189000000000007, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_redistribute", label="dbcsr_redistribute", y=74.463, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=17.226, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=15.788, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="tree_to_linear_d", label="tree_to_linear_d", y=3.375, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.302, 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 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_data_copy_aa2", label="dbcsr_data_copy_aa2", 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=2.8390000000000057, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_redistribute", label="dbcsr_redistribute", y=0.398, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=18.252, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=0.891, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="tree_to_linear_d", label="tree_to_linear_d", y=0.0, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_merge_all", label="dbcsr_merge_all", y=0.141, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=4.22, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="mp_sum_l", label="mp_sum_l", y=0.75, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_data_copy_aa2", label="dbcsr_data_copy_aa2", y=0.439, yerr=0.0 Summary: Performance test works fine. Status: OK Uploading artifacts... done EndDate: 2021-05-06 20:57:56+00:00