StartDate: 2021-07-01 19:40:36+00:00 CpuId: 64x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm CommitSHA: c92d997c2868c115416829b3d6d9f0cd5538e2a1 CommitTime: 2021-07-01 19:19:09 +0200 CommitAuthor: Matthias Krack CommitSubject: Update GNU arch files 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: c92d997c2868c115416829b3d6d9f0cd5538e2a1 CommitTime: 2021-07-01 19:19:09 +0200 CommitAuthor: Matthias Krack CommitSubject: Update GNU arch files ========== 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 0.034 0.034 146.816 146.816 qs_mol_dyn_low 1 2.0 0.004 0.004 146.018 146.018 qs_forces 11 3.9 0.001 0.001 145.968 145.968 qs_energies 11 4.9 0.001 0.001 135.632 135.632 scf_env_do_scf 11 5.9 0.001 0.001 109.440 109.440 velocity_verlet 10 3.0 0.002 0.002 98.319 98.319 scf_env_do_scf_inner_loop 108 6.5 0.010 0.010 85.451 85.451 rebuild_ks_matrix 119 8.3 0.001 0.001 40.144 40.144 qs_ks_build_kohn_sham_matrix 119 9.3 0.018 0.018 40.142 40.142 qs_ks_update_qs_env 119 7.6 0.001 0.001 35.926 35.926 qs_rho_update_rho 119 7.7 0.001 0.001 35.080 35.080 calculate_rho_elec 119 8.7 1.541 1.541 35.079 35.079 grid_collocate_task_list 119 9.7 29.205 29.205 29.205 29.205 sum_up_and_integrate 119 10.3 0.376 0.376 28.980 28.980 integrate_v_rspace 119 11.3 0.146 0.146 28.604 28.604 grid_integrate_task_list 119 12.3 26.097 26.097 26.097 26.097 init_scf_loop 11 6.9 0.000 0.000 23.813 23.813 qs_scf_new_mos 108 7.5 0.001 0.001 21.561 21.561 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.560 21.560 ot_scf_mini 108 9.5 0.003 0.003 20.288 20.288 dbcsr_multiply_generic 2286 12.5 0.153 0.153 20.231 20.231 prepare_preconditioner 11 7.9 0.000 0.000 19.447 19.447 make_preconditioner 11 8.9 0.000 0.000 19.447 19.447 make_full_inverse_cholesky 11 9.9 0.000 0.000 17.348 17.348 init_scf_run 11 5.9 0.001 0.001 13.711 13.711 scf_env_initial_rho_setup 11 6.9 0.001 0.001 13.709 13.709 ot_mini 108 10.5 0.001 0.001 13.258 13.258 wfi_extrapolate 11 7.9 0.001 0.001 12.900 12.900 make_m2s 4572 13.5 0.059 0.059 12.206 12.206 cp_gemm 81 9.0 0.001 0.001 11.045 11.045 cp_gemm_cosma 81 10.0 11.044 11.044 11.044 11.044 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.739 8.739 pw_transfer 1439 11.6 0.096 0.096 7.311 7.311 fft_wrap_pw1pw2 1201 12.6 0.010 0.010 7.006 7.006 ot_diis_step 108 11.5 0.005 0.005 6.900 6.900 cp_fm_cholesky_decompose 22 10.9 6.581 6.581 6.581 6.581 qs_ot_get_derivative 108 11.5 0.001 0.001 6.354 6.354 make_images 4572 14.5 2.273 2.273 6.305 6.305 dbcsr_make_dense_low 5837 15.5 0.086 0.086 6.238 6.238 dbcsr_complete_redistribute 329 12.2 2.838 2.838 6.199 6.199 make_dense_data 5837 16.5 5.527 5.527 6.138 6.138 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 6.048 6.048 fft_wrap_pw1pw2_140 487 13.2 0.568 0.568 5.899 5.899 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 5.758 5.758 apply_single 119 13.6 0.000 0.000 5.758 5.758 dbcsr_make_images_dense 3978 14.8 0.023 0.023 5.516 5.516 copy_dbcsr_to_fm 153 11.3 0.003 0.003 5.030 5.030 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.751 4.751 dbcsr_copy 2102 12.0 0.322 0.322 4.684 4.684 pw_poisson_solve 119 10.3 1.899 1.899 4.539 4.539 cp_fm_cholesky_invert 11 10.9 4.537 4.537 4.537 4.537 density_rs2pw 119 9.7 0.005 0.005 4.333 4.333 dbcsr_copy_into_existing 22 7.9 4.322 4.322 4.323 4.323 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 4.285 4.285 qs_create_task_list 11 7.9 0.000 0.000 4.207 4.207 generate_qs_task_list 11 8.9 2.622 2.622 4.207 4.207 multiply_cannon 2286 13.5 0.247 0.247 4.166 4.166 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 4.114 4.114 qs_ot_get_p 119 10.4 0.001 0.001 3.607 3.607 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 3.578 3.578 calculate_w_matrix_ot 11 6.9 0.008 0.008 3.578 3.578 multiply_cannon_loop 2286 14.5 0.045 0.045 3.551 3.551 multiply_cannon_multrec 2286 15.5 3.446 3.446 3.505 3.505 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.413 3.413 copy_fm_to_dbcsr 176 11.2 0.001 0.001 3.209 3.209 fft3d_s 1202 14.6 3.134 3.134 3.140 3.140 ------------------------------------------------------------------------------- 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 0.016 0.018 59.793 59.794 qs_mol_dyn_low 1 2.0 0.004 0.005 59.688 59.693 qs_forces 11 3.9 0.002 0.002 59.643 59.643 qs_energies 11 4.9 0.001 0.001 55.593 55.594 scf_env_do_scf 11 5.9 0.001 0.001 51.278 51.279 scf_env_do_scf_inner_loop 108 6.5 0.003 0.010 47.448 47.448 velocity_verlet 10 3.0 0.002 0.002 35.261 35.262 rebuild_ks_matrix 119 8.3 0.001 0.001 23.670 23.702 qs_ks_build_kohn_sham_matrix 119 9.3 0.019 0.020 23.669 23.701 qs_ks_update_qs_env 119 7.6 0.001 0.001 20.998 21.030 qs_rho_update_rho 119 7.7 0.001 0.001 18.274 18.288 calculate_rho_elec 119 8.7 0.047 0.049 18.273 18.288 sum_up_and_integrate 119 10.3 0.043 0.047 18.248 18.281 integrate_v_rspace 119 11.3 0.004 0.004 18.205 18.237 dbcsr_multiply_generic 2286 12.5 0.101 0.104 14.748 14.800 grid_collocate_task_list 119 9.7 12.547 13.147 12.547 13.147 grid_integrate_task_list 119 12.3 12.676 13.108 12.676 13.108 qs_scf_new_mos 108 7.5 0.001 0.001 11.997 12.040 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.997 12.039 ot_scf_mini 108 9.5 0.003 0.003 11.263 11.302 multiply_cannon 2286 13.5 0.206 0.215 9.989 10.174 multiply_cannon_loop 2286 14.5 0.174 0.189 9.058 9.421 mp_waitall_1 169478 16.3 7.327 7.623 7.327 7.623 ot_mini 108 10.5 0.001 0.001 6.696 6.739 rs_pw_transfer 974 11.9 0.016 0.018 6.033 6.614 density_rs2pw 119 9.7 0.007 0.007 5.197 5.792 pw_transfer 1439 11.6 0.145 0.155 5.280 5.346 fft_wrap_pw1pw2 1201 12.6 0.013 0.014 4.991 5.070 multiply_cannon_metrocomm3 18288 15.5 0.055 0.059 4.625 4.880 potential_pw2rs 119 12.3 0.008 0.008 4.648 4.661 fft_wrap_pw1pw2_140 487 13.2 0.509 0.524 4.327 4.471 init_scf_loop 11 6.9 0.000 0.000 3.815 3.815 fft3d_ps 1201 14.6 2.043 2.163 3.698 3.764 multiply_cannon_multrec 18288 15.5 3.431 3.631 3.444 3.644 ot_diis_step 108 11.5 0.004 0.004 3.450 3.450 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.410 3.437 apply_single 119 13.6 0.000 0.001 3.409 3.436 make_m2s 4572 13.5 0.061 0.064 3.307 3.365 qs_ot_get_derivative 108 11.5 0.001 0.001 3.221 3.260 init_scf_run 11 5.9 0.000 0.002 2.992 2.992 scf_env_initial_rho_setup 11 6.9 0.000 0.001 2.992 2.992 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.873 2.879 make_images 4572 14.5 0.160 0.164 2.719 2.786 wfi_extrapolate 11 7.9 0.001 0.001 2.679 2.680 mp_waitany 9880 13.7 1.963 2.510 1.963 2.510 rs_pw_transfer_RS2PW_140 130 11.5 0.533 0.561 1.830 2.420 rs_pw_transfer_PW2RS_140 130 13.9 1.117 1.178 2.309 2.339 mp_alltoall_d11v 2130 13.8 1.133 1.581 1.133 1.581 qs_ot_get_p 119 10.4 0.001 0.001 1.529 1.575 make_images_data 4572 15.5 0.049 0.053 1.270 1.358 prepare_preconditioner 11 7.9 0.000 0.000 1.339 1.349 make_preconditioner 11 8.9 0.000 0.000 1.339 1.349 rs_gather_matrices 119 12.3 0.117 0.129 0.833 1.307 hybrid_alltoall_any 4725 16.4 0.103 0.378 1.130 1.219 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.185 1.214 ------------------------------------------------------------------------------- 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=64.916, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=29.205, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=26.097, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="cp_gemm_cosma", label="cp_gemm_cosma", y=11.044, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="cp_fm_cholesky_decompose", label="cp_fm_cholesky_decompose", y=6.581, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="make_dense_data", label="make_dense_data", y=5.527, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=3.446, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="fft3d_ps", label="fft3d_ps", y=0.0, 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=21.769, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=12.547, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=12.676, 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=3.431, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="fft3d_ps", label="fft3d_ps", y=2.043, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=7.327, 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 0.031 0.031 174.871 174.871 qs_mol_dyn_low 1 2.0 0.004 0.004 174.162 174.162 qs_forces 11 3.9 0.001 0.001 174.111 174.111 qs_energies 11 4.9 0.001 0.001 161.850 161.850 scf_env_do_scf 11 5.9 0.001 0.001 132.081 132.081 velocity_verlet 10 3.0 0.002 0.002 116.214 116.214 scf_env_do_scf_inner_loop 96 6.5 0.009 0.009 105.292 105.292 rebuild_ks_matrix 107 8.3 0.001 0.001 53.953 53.953 qs_ks_build_kohn_sham_matrix 107 9.3 0.017 0.017 53.952 53.952 qs_ks_update_qs_env 107 7.6 0.001 0.001 48.347 48.347 qs_rho_update_rho 107 7.7 0.001 0.001 48.209 48.209 calculate_rho_elec 107 8.7 1.383 1.383 48.208 48.208 sum_up_and_integrate 107 10.3 0.356 0.356 43.598 43.598 integrate_v_rspace 107 11.3 0.132 0.132 43.242 43.242 grid_collocate_task_list 107 9.7 42.848 42.848 42.848 42.848 grid_integrate_task_list 107 12.3 40.908 40.908 40.908 40.908 init_scf_loop 11 6.9 0.000 0.000 26.584 26.584 prepare_preconditioner 11 7.9 0.000 0.000 20.224 20.224 make_preconditioner 11 8.9 0.000 0.000 20.224 20.224 qs_scf_new_mos 96 7.5 0.001 0.001 19.486 19.486 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.485 19.485 ot_scf_mini 96 9.5 0.003 0.003 18.342 18.342 dbcsr_multiply_generic 1966 12.4 0.137 0.137 18.213 18.213 make_full_inverse_cholesky 11 9.9 0.000 0.000 18.118 18.118 init_scf_run 11 5.9 0.001 0.001 15.476 15.476 scf_env_initial_rho_setup 11 6.9 0.001 0.001 15.475 15.475 wfi_extrapolate 11 7.9 0.001 0.001 14.488 14.488 ot_mini 96 10.5 0.001 0.001 11.845 11.845 cp_gemm 81 9.0 0.001 0.001 11.022 11.022 cp_gemm_cosma 81 10.0 11.021 11.021 11.021 11.021 make_m2s 3932 13.4 0.051 0.051 10.929 10.929 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 10.432 10.432 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 7.291 7.291 cp_fm_cholesky_decompose 22 10.9 6.834 6.834 6.834 6.834 pw_transfer 1295 11.6 0.090 0.090 6.762 6.762 fft_wrap_pw1pw2 1081 12.6 0.010 0.010 6.481 6.481 dbcsr_complete_redistribute 317 12.2 2.875 2.875 6.441 6.441 qs_ot_get_derivative 96 11.5 0.001 0.001 5.947 5.947 dbcsr_copy 1855 11.9 0.301 0.301 5.903 5.903 ot_diis_step 96 11.5 0.004 0.004 5.894 5.894 qs_env_update_s_mstruct 11 6.9 0.000 0.000 5.857 5.857 make_images 3932 14.4 2.086 2.086 5.696 5.696 dbcsr_copy_into_existing 22 7.9 5.561 5.561 5.561 5.561 dbcsr_make_dense_low 4961 15.5 0.081 0.081 5.499 5.499 fft_wrap_pw1pw2_140 439 13.2 0.558 0.558 5.472 5.472 make_dense_data 4961 16.5 4.817 4.817 5.405 5.405 qs_create_task_list 11 7.9 0.000 0.000 5.334 5.334 generate_qs_task_list 11 8.9 3.851 3.851 5.334 5.334 copy_dbcsr_to_fm 147 11.2 0.003 0.003 5.229 5.229 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 5.012 5.012 apply_single 107 13.6 0.000 0.000 5.012 5.012 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 4.968 4.968 dbcsr_make_images_dense 3386 14.7 0.020 0.020 4.857 4.857 cp_fm_cholesky_invert 11 10.9 4.819 4.819 4.819 4.819 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 4.341 4.341 pw_poisson_solve 107 10.3 1.850 1.850 4.263 4.263 density_rs2pw 107 9.7 0.005 0.005 3.977 3.977 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.967 3.967 multiply_cannon 1966 13.4 0.223 0.223 3.766 3.766 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 3.697 3.697 calculate_w_matrix_ot 11 6.9 0.008 0.008 3.697 3.697 ------------------------------------------------------------------------------- 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 0.005 0.009 105.167 105.168 qs_mol_dyn_low 1 2.0 0.004 0.004 105.075 105.080 qs_forces 11 3.9 0.002 0.002 105.031 105.032 qs_energies 11 4.9 0.001 0.001 97.664 97.666 scf_env_do_scf 11 5.9 0.001 0.001 90.866 90.867 scf_env_do_scf_inner_loop 96 6.5 0.002 0.009 84.375 84.375 velocity_verlet 10 3.0 0.002 0.002 62.331 62.332 rebuild_ks_matrix 107 8.3 0.001 0.001 48.218 48.257 qs_ks_build_kohn_sham_matrix 107 9.3 0.017 0.018 48.218 48.256 sum_up_and_integrate 107 10.3 0.038 0.041 43.373 43.397 integrate_v_rspace 107 11.3 0.004 0.004 43.335 43.359 qs_ks_update_qs_env 107 7.6 0.001 0.001 42.419 42.453 qs_rho_update_rho 107 7.7 0.001 0.001 40.451 40.463 calculate_rho_elec 107 8.7 0.042 0.044 40.450 40.462 grid_integrate_task_list 107 12.3 37.854 38.596 37.854 38.596 grid_collocate_task_list 107 9.7 35.172 35.996 35.172 35.996 dbcsr_multiply_generic 1966 12.4 0.088 0.090 13.030 13.070 qs_scf_new_mos 96 7.5 0.001 0.001 10.494 10.525 qs_scf_loop_do_ot 96 8.5 0.001 0.001 10.493 10.524 ot_scf_mini 96 9.5 0.002 0.003 9.841 9.874 multiply_cannon 1966 13.4 0.179 0.185 8.823 8.946 multiply_cannon_loop 1966 14.4 0.151 0.162 7.995 8.245 rs_pw_transfer 878 11.9 0.015 0.016 5.757 6.831 mp_waitall_1 146670 16.2 6.463 6.666 6.463 6.666 init_scf_loop 11 6.9 0.000 0.000 6.476 6.477 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 5.984 5.990 ot_mini 96 10.5 0.001 0.001 5.864 5.896 density_rs2pw 107 9.7 0.006 0.006 4.808 5.871 init_scf_run 11 5.9 0.000 0.002 5.404 5.404 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.403 5.404 wfi_extrapolate 11 7.9 0.001 0.001 4.901 4.901 pw_transfer 1295 11.6 0.131 0.137 4.660 4.720 fft_wrap_pw1pw2 1081 12.6 0.012 0.013 4.401 4.474 multiply_cannon_metrocomm3 15728 15.4 0.048 0.051 4.059 4.336 potential_pw2rs 107 12.3 0.007 0.007 4.219 4.226 fft_wrap_pw1pw2_140 439 13.2 0.452 0.470 3.818 3.954 fft3d_ps 1081 14.6 1.810 1.915 3.241 3.304 mp_waitany 8968 13.7 2.087 3.170 2.087 3.170 multiply_cannon_multrec 15728 15.4 3.071 3.154 3.082 3.165 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.043 3.085 apply_single 107 13.6 0.000 0.000 3.043 3.085 ot_diis_step 96 11.5 0.003 0.003 3.059 3.059 rs_pw_transfer_RS2PW_140 118 11.5 0.426 0.456 1.891 2.973 make_m2s 3932 13.4 0.052 0.055 2.927 2.971 qs_ot_get_derivative 96 11.5 0.001 0.001 2.782 2.813 mp_alltoall_d11v 1998 13.7 1.488 2.594 1.488 2.594 make_images 3932 14.4 0.141 0.146 2.415 2.454 rs_gather_matrices 107 12.3 0.108 0.118 1.216 2.285 rs_pw_transfer_PW2RS_140 118 13.9 1.055 1.099 2.172 2.201 ------------------------------------------------------------------------------- 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=67.69900000000001, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.848, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=40.908, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="cp_gemm_cosma", label="cp_gemm_cosma", y=11.021, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="cp_fm_cholesky_decompose", label="cp_fm_cholesky_decompose", y=6.834, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="dbcsr_copy_into_existing", label="dbcsr_copy_into_existing", y=5.561, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="mp_waitall_1", label="mp_waitall_1", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="mp_waitany", label="mp_waitany", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", 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=20.52000000000001, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=35.172, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=37.854, 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="dbcsr_copy_into_existing", label="dbcsr_copy_into_existing", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=6.463, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="mp_waitany", label="mp_waitany", y=2.087, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=3.071, 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 0.331 0.331 210.616 210.616 qs_energies 1 2.0 0.000 0.000 209.433 209.433 scf_env_do_scf 1 3.0 0.000 0.000 206.969 206.969 qs_ks_update_qs_env 8 5.0 0.000 0.000 198.759 198.759 rebuild_ks_matrix 7 6.0 0.000 0.000 198.652 198.652 qs_ks_build_kohn_sham_matrix 7 7.0 0.002 0.002 198.652 198.652 hfx_ks_matrix 7 8.0 0.000 0.000 132.593 132.593 integrate_four_center 7 9.0 8.426 8.426 132.564 132.564 scf_env_do_scf_inner_loop 7 4.0 0.001 0.001 121.660 121.660 integrate_four_center_main 7 10.0 0.780 0.780 116.457 116.457 integrate_four_center_bin 449 11.0 115.677 115.677 115.677 115.677 init_scf_loop 1 4.0 0.000 0.000 85.293 85.293 cp_gemm 129 10.3 0.001 0.001 51.741 51.741 cp_gemm_cosma 129 11.3 51.739 51.739 51.739 51.739 admm_mo_calc_rho_aux 7 8.0 0.000 0.000 29.819 29.819 admm_fit_mo_coeffs 7 9.0 0.000 0.000 27.207 27.207 admm_mo_merge_derivs 7 8.0 0.000 0.000 26.108 26.108 merge_mo_derivs_diag 7 9.0 0.022 0.022 26.108 26.108 purify_mo_diag 7 10.0 0.001 0.001 14.658 14.658 fit_mo_coeffs 7 10.0 0.000 0.000 12.549 12.549 integrate_four_center_load 7 10.0 0.000 0.000 7.192 7.192 hfx_load_balance 1 11.0 0.001 0.001 7.191 7.191 calculate_rho_elec 15 7.4 0.191 0.191 6.088 6.088 grid_collocate_task_list 15 8.4 5.343 5.343 5.343 5.343 sum_up_and_integrate 7 8.0 0.037 0.037 4.866 4.866 integrate_v_rspace 14 9.0 0.014 0.014 4.818 4.818 grid_integrate_task_list 14 10.0 4.512 4.512 4.512 4.512 ------------------------------------------------------------------------------- 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 0.014 0.017 135.811 135.812 qs_energies 1 2.0 0.000 0.000 135.689 135.690 scf_env_do_scf 1 3.0 0.000 0.000 135.222 135.222 qs_ks_update_qs_env 8 5.0 0.000 0.000 132.685 132.685 rebuild_ks_matrix 7 6.0 0.000 0.000 132.673 132.673 qs_ks_build_kohn_sham_matrix 7 7.0 0.001 0.001 132.673 132.673 hfx_ks_matrix 7 8.0 0.000 0.000 125.678 125.682 integrate_four_center 7 9.0 0.167 0.483 125.666 125.668 integrate_four_center_main 7 10.0 0.004 0.004 114.829 117.442 integrate_four_center_bin 448 11.0 114.825 117.439 114.825 117.439 scf_env_do_scf_inner_loop 7 4.0 0.000 0.001 79.128 79.128 init_scf_loop 1 4.0 0.000 0.000 56.092 56.092 integrate_four_center_load 7 10.0 0.000 0.000 7.144 7.146 hfx_load_balance 1 11.0 0.001 0.001 7.144 7.146 mp_sync 70 11.3 2.834 4.920 2.834 4.920 hfx_load_balance_bin 1 12.0 3.514 3.596 3.514 3.596 hfx_load_balance_count 1 12.0 3.513 3.567 3.513 3.567 qs_vxc_create 14 8.0 0.000 0.000 3.344 3.344 xc_vxc_pw_create 14 9.0 0.020 0.021 3.344 3.344 xc_rho_set_and_dset_create 14 10.0 0.011 0.013 2.636 2.776 ------------------------------------------------------------------------------- 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=24.91900000000004, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="integrate_four_center_bin", label="integrate_four_center_bin", y=115.677, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="cp_gemm_cosma", label="cp_gemm_cosma", y=51.739, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="integrate_four_center", label="integrate_four_center", y=8.426, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=5.343, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=4.512, 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="mp_sync", label="mp_sync", 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=10.957999999999998, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="integrate_four_center_bin", label="integrate_four_center_bin", y=114.825, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="cp_gemm_cosma", label="cp_gemm_cosma", y=0.0, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="integrate_four_center", label="integrate_four_center", y=0.167, 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="hfx_load_balance_count", label="hfx_load_balance_count", y=3.513, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="mp_sync", label="mp_sync", y=2.834, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="hfx_load_balance_bin", label="hfx_load_balance_bin", y=3.514, 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 0.013 319.396 319.396 qs_energies 1 2.0 0.000 0.000 318.930 318.930 mp2_main 1 3.0 0.000 0.000 314.540 314.540 mp2_gpw_main 1 4.0 0.001 0.001 314.344 314.344 rpa_ri_compute_en 1 5.0 0.000 0.000 296.425 296.425 rpa_num_int 1 6.0 0.000 0.000 296.398 296.398 compute_mat_P_omega 1 7.0 0.002 0.002 163.839 163.839 compute_mat_P_omega_contract 10 8.0 10.677 10.677 162.746 162.746 dbcsr_t_total 2336 9.6 0.015 0.015 153.530 153.530 cp_gemm 105 8.4 0.001 0.001 113.905 113.905 cp_gemm_cosma 105 9.4 113.904 113.904 113.904 113.904 dbcsr_t_contract 787 11.0 35.127 35.127 90.157 90.157 GW_matrix_operations 10 7.0 0.005 0.005 75.825 75.825 dbcsr_t_copy 1103 10.7 17.374 17.374 62.258 62.258 compute_mat_P_omega_calc_M_occ 250 9.0 10.678 10.678 60.321 60.321 dbcsr_tas_total 1149 12.2 0.043 0.043 49.243 49.243 dbcsr_tas_multiply 807 12.1 0.002 0.002 48.148 48.148 rpa_num_int_RPA_matrix_operati 10 7.0 0.000 0.000 38.969 38.969 contract_P_omega_with_mat_L 10 8.0 0.000 0.000 37.225 37.225 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 36.401 36.401 dbcsr_multiply_generic 837 15.8 0.127 0.127 35.553 35.553 dbcsr_tas_dbcsr 807 14.1 0.002 0.002 35.297 35.297 dbcsr_tas_reserve_blocks_index 3261 13.7 4.900 4.900 26.138 26.138 dbcsr_tas_mm_1N 524 15.1 0.002 0.002 24.668 24.668 dbcsr_tas_copy 574 11.4 15.792 15.792 22.718 22.718 multiply_cannon 837 16.8 0.416 0.416 22.641 22.641 dbcsr_reserve_blocks 3717 14.7 20.398 20.398 20.847 20.847 dbcsr_t_reserve_blocks_index 2280 12.5 1.233 1.233 20.427 20.427 multiply_cannon_loop 837 17.8 0.149 0.149 19.640 19.640 dbcsr_t_reserve_blocks_index_a 2222 11.6 0.010 0.010 19.079 19.079 multiply_cannon_multrec 837 18.8 17.775 17.775 18.477 18.477 mp2_ri_gpw_compute_in 1 5.0 0.000 0.000 17.905 17.905 compute_mat_P_omega_copy_M_occ 250 9.0 0.001 0.001 17.086 17.086 compute_QP_energies 1 7.0 0.000 0.000 15.951 15.951 compute_self_energy_cubic_gw 1 8.0 0.075 0.075 15.951 15.951 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 11.105 11.105 compute_mat_P_omega_copy_M_vir 250 9.0 0.001 0.001 10.996 10.996 make_m2s 1674 16.8 0.103 0.103 10.525 10.525 dbcsr_t_copy_nocomm 251 12.0 8.110 8.110 10.328 10.328 make_images 1674 17.8 4.895 4.895 10.068 10.068 dbcsr_tas_mm_2 251 15.0 0.001 0.001 9.382 9.382 dbcsr_finalize 9888 13.6 1.625 1.625 7.905 7.905 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.515 0.515 6.595 6.595 build_3c_integrals 5 6.0 2.691 2.691 6.528 6.528 contract_cubic_gw 21 9.0 0.000 0.000 6.511 6.511 ------------------------------------------------------------------------------- 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 0.008 45.267 45.268 qs_energies 1 2.0 0.000 0.000 45.171 45.176 mp2_main 1 3.0 0.000 0.000 43.855 43.860 mp2_gpw_main 1 4.0 0.000 0.000 43.802 43.807 rpa_ri_compute_en 1 5.0 0.000 0.000 42.190 42.195 rpa_num_int 1 6.0 0.000 0.000 42.183 42.188 dbcsr_t_total 2336 9.6 0.014 0.015 38.128 38.130 compute_mat_P_omega 1 7.0 0.001 0.001 37.085 37.091 compute_mat_P_omega_contract 10 8.0 0.687 0.718 36.980 36.983 dbcsr_t_contract 787 11.0 1.505 1.609 28.135 28.138 dbcsr_tas_total 1149 12.2 0.054 0.059 25.064 25.065 dbcsr_tas_multiply 807 12.1 0.002 0.003 24.953 24.955 dbcsr_tas_dbcsr 807 14.1 0.003 0.003 18.311 18.311 dbcsr_multiply_generic 837 15.8 0.061 0.065 15.207 16.080 compute_mat_P_omega_calc_M_occ 250 9.0 0.663 0.692 12.405 12.405 multiply_cannon 837 16.8 0.118 0.135 8.864 9.214 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 9.084 9.085 dbcsr_tas_mm_1N 524 15.1 0.002 0.003 8.120 8.927 dbcsr_t_copy 1111 10.7 3.720 3.943 8.516 8.750 multiply_cannon_loop 837 17.8 0.038 0.041 8.091 8.426 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 7.925 7.925 mp_sync 8696 11.6 5.918 6.868 5.918 6.868 dbcsr_tas_mm_2 251 15.0 0.002 0.002 6.865 6.865 multiply_cannon_multrec 1386 17.8 6.219 6.502 6.444 6.715 make_m2s 1674 16.8 0.040 0.043 5.475 6.109 make_images 1674 17.8 0.202 0.209 5.398 6.033 compute_QP_energies 1 7.0 0.000 0.000 3.700 3.701 compute_self_energy_cubic_gw 1 8.0 0.004 0.004 3.698 3.700 dbcsr_t_communicate_buffer 1098 11.7 0.073 0.077 3.272 3.453 mp_waitall_2 3776 14.7 3.091 3.351 3.091 3.351 make_images_data 1674 18.8 0.030 0.032 2.914 3.050 hybrid_alltoall_any 1724 19.5 2.271 2.543 2.804 2.946 contract_cubic_gw 21 9.0 0.000 0.000 2.932 2.932 dbcsr_t_reserve_blocks_index 2849 12.4 0.101 0.107 2.518 2.819 dbcsr_t_reserve_blocks_index_a 2791 11.4 0.015 0.017 2.477 2.778 dbcsr_tas_reserve_blocks_index 3300 13.8 0.191 0.203 2.468 2.764 make_images_pack 1674 18.8 2.102 2.660 2.112 2.670 dbcsr_reserve_blocks 3785 14.7 2.265 2.550 2.306 2.592 mp_waitall_1 26582 19.0 1.503 1.899 1.503 1.899 convert_to_new_pgrid 2421 14.1 0.015 0.017 1.773 1.892 dbcsr_copy 3323 15.8 1.712 1.833 1.738 1.857 mp2_ri_gpw_compute_in 1 5.0 0.000 0.000 1.610 1.610 compute_mat_P_omega_copy_M_vir 250 9.0 0.001 0.001 1.540 1.545 dbcsr_add_anytype 909 13.7 0.953 1.001 1.495 1.545 compute_mat_P_omega_copy_M_occ 250 9.0 0.001 0.001 1.388 1.393 scf_env_do_scf 1 3.0 0.000 0.000 1.269 1.269 scf_env_do_scf_inner_loop 17 4.0 0.000 0.001 1.269 1.269 dbcsr_tas_replicate 396 14.1 0.636 0.712 1.077 1.163 dbcsr_finalize 10566 13.5 0.038 0.040 0.999 1.038 mp_max_i 2054 9.6 0.739 0.959 0.739 0.959 dbcsr_merge_all 1290 16.4 0.445 0.467 0.873 0.907 ------------------------------------------------------------------------------- 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=114.81800000000001, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="cp_gemm_cosma", label="cp_gemm_cosma", y=113.904, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbcsr_t_contract", label="dbcsr_t_contract", y=35.127, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbcsr_reserve_blocks", label="dbcsr_reserve_blocks", y=20.398, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=17.775, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbcsr_t_copy", label="dbcsr_t_copy", y=17.374, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="mp_sync", label="mp_sync", y=0.0, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="mp_waitall_2", label="mp_waitall_2", y=0.0, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="hybrid_alltoall_any", label="hybrid_alltoall_any", 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=20.278, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="cp_gemm_cosma", label="cp_gemm_cosma", y=0.0, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbcsr_t_contract", label="dbcsr_t_contract", y=1.505, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbcsr_reserve_blocks", label="dbcsr_reserve_blocks", y=2.265, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=6.219, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbcsr_t_copy", label="dbcsr_t_copy", y=3.72, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="mp_sync", label="mp_sync", y=5.918, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="mp_waitall_2", label="mp_waitall_2", y=3.091, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=2.271, yerr=0.0 Running bench_dftb.inp with 1 threads and 32 ranks... done. Running bench_dftb.inp with 32 threads and 1 ranks... done. From /workspace/artifacts/bench_dftb_32omp.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.084 0.084 267.428 267.428 qs_energies 1 2.0 0.000 0.000 267.270 267.270 ls_scf 1 3.0 0.000 0.000 265.445 265.445 ls_scf_main 1 4.0 0.002 0.002 252.525 252.525 density_matrix_trs4 11 5.0 0.011 0.011 128.481 128.481 ls_scf_dm_to_ks 11 5.0 0.000 0.000 117.370 117.370 matrix_ls_to_qs 11 6.0 0.000 0.000 113.159 113.159 dbcsr_multiply_generic 185 6.1 0.465 0.465 87.019 87.019 dbcsr_copy_into_existing 11 7.0 67.285 67.285 67.285 67.285 multiply_cannon 185 7.1 0.418 0.418 51.149 51.149 dbcsr_complete_redistribute 23 7.5 36.413 36.413 50.482 50.482 matrix_decluster 11 7.0 0.000 0.000 45.873 45.873 multiply_cannon_loop 185 8.1 0.374 0.374 33.876 33.876 multiply_cannon_multrec 185 9.1 31.836 31.836 31.878 31.878 make_m2s 370 7.1 0.030 0.030 30.032 30.032 make_images 370 8.1 6.867 6.867 27.678 27.678 arnoldi_extremal 12 6.1 0.000 0.000 20.317 20.317 arnoldi_normal_ev 12 7.1 0.023 0.023 20.316 20.316 build_subspace 23 8.1 0.122 0.122 19.762 19.762 dbcsr_finalize 646 7.5 0.207 0.207 19.148 19.148 dbcsr_matrix_vector_mult 652 9.0 0.196 0.196 18.934 18.934 dbcsr_matrix_vector_mult_local 652 10.0 17.795 17.795 17.814 17.814 dbcsr_sort_indices 1103 9.9 17.495 17.495 17.495 17.495 dbcsr_merge_all 597 8.5 3.416 3.416 17.398 17.398 setup_rec_index_2d 370 8.1 16.717 16.717 16.717 16.717 quick_finalize 395 10.0 0.507 0.507 14.945 14.945 dbcsr_special_finalize 370 9.1 0.002 0.002 13.763 13.763 ls_scf_init_scf 1 4.0 0.000 0.000 12.087 12.087 tree_to_linear_d 110 9.4 11.759 11.759 11.759 11.759 ls_scf_init_matrix_S 1 5.0 0.000 0.000 11.659 11.659 matrix_sqrt_Newton_Schulz 1 6.0 0.001 0.001 10.834 10.834 dbcsr_dot_sd 144 6.3 9.559 9.559 9.560 9.560 dbcsr_frobenius_norm 142 6.1 7.536 7.536 7.539 7.539 dbcsr_new_transposed 2 7.0 0.132 0.132 7.155 7.155 dbcsr_redistribute 2 8.0 6.912 6.912 6.985 6.985 matrix_qs_to_ls 12 5.1 0.000 0.000 6.944 6.944 matrix_cluster 12 6.1 0.000 0.000 6.944 6.944 make_images_data 370 9.1 0.010 0.010 6.838 6.838 hybrid_alltoall_any 393 9.9 4.892 4.892 5.697 5.697 dbcsr_add_d 280 6.0 0.001 0.001 5.470 5.470 dbcsr_add_anytype 280 7.0 1.515 1.515 5.469 5.469 ------------------------------------------------------------------------------- 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 0.014 0.016 87.312 87.313 qs_energies 1 2.0 0.000 0.000 87.224 87.224 ls_scf 1 3.0 0.000 0.000 87.157 87.158 ls_scf_main 1 4.0 0.000 0.003 83.628 83.628 density_matrix_trs4 11 5.0 0.008 0.012 80.225 80.287 dbcsr_multiply_generic 185 6.1 0.067 0.077 75.865 76.052 multiply_cannon 185 7.1 0.040 0.043 63.524 64.286 multiply_cannon_loop 185 8.1 0.209 0.218 59.945 61.007 multiply_cannon_multrec 1480 9.1 38.908 40.649 39.322 41.047 mp_waitall_1 11936 10.3 18.808 21.058 18.808 21.058 multiply_cannon_metrocomm3 1480 9.1 0.018 0.019 11.291 14.114 make_m2s 370 7.1 0.032 0.036 8.578 8.662 make_images 370 8.1 0.620 0.643 8.466 8.551 multiply_cannon_metrocomm1 1480 9.1 0.008 0.009 4.392 6.120 calculate_norms 2960 9.1 4.659 4.891 4.659 4.891 make_images_data 370 9.1 0.011 0.012 3.492 3.829 mp_sum_l 1039 5.9 2.593 3.683 2.593 3.683 arnoldi_extremal 12 6.1 0.000 0.001 3.212 3.227 arnoldi_normal_ev 12 7.1 0.001 0.007 3.212 3.226 build_subspace 23 8.1 0.035 0.047 3.095 3.098 hybrid_alltoall_any 393 9.9 0.299 1.514 2.846 3.061 ls_scf_dm_to_ks 11 5.0 0.000 0.000 2.936 3.000 dbcsr_multiply_generic_mpsum_f 137 7.1 0.000 0.000 1.861 2.817 ls_scf_init_scf 1 4.0 0.000 0.000 2.707 2.708 ls_scf_init_matrix_S 1 5.0 0.000 0.000 2.672 2.682 dbcsr_complete_redistribute 23 7.5 1.557 1.677 2.561 2.656 matrix_ls_to_qs 11 6.0 0.000 0.000 2.544 2.643 dbcsr_matrix_vector_mult 652 9.0 0.015 0.067 2.568 2.619 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.001 2.446 2.448 make_images_pack 370 9.1 2.276 2.439 2.280 2.443 matrix_decluster 11 7.0 0.000 0.000 2.297 2.400 buffer_matrices_ensure_size 370 8.1 2.133 2.257 2.133 2.257 dbcsr_matrix_vector_mult_local 652 10.0 2.003 2.119 2.006 2.123 dbcsr_add_d 280 6.0 0.001 0.001 1.942 2.018 dbcsr_add_anytype 280 7.0 1.063 1.119 1.941 2.017 dbcsr_finalize 646 7.5 0.013 0.014 1.748 1.802 ------------------------------------------------------------------------------- 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=96.60399999999998, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_copy_into_existing", label="dbcsr_copy_into_existing", y=67.285, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=36.413, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=31.836, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=17.795, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_sort_indices", label="dbcsr_sort_indices", y=17.495, 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_sum_l", label="mp_sum_l", y=0.0, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="mp_waitall_1", label="mp_waitall_1", y=0.0, yerr=0.0 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=16.50800000000001, 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=1.557, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=38.908, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=2.003, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="dbcsr_sort_indices", label="dbcsr_sort_indices", y=0.0, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="calculate_norms", label="calculate_norms", y=4.659, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="mp_sum_l", label="mp_sum_l", y=2.593, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=18.808, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="make_images_pack", label="make_images_pack", y=2.276, 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 0.005 106.620 106.620 lib_test 1 2.0 0.000 0.000 106.614 106.614 dbcsr_run_tests 3 3.0 0.005 0.005 106.614 106.614 test_multiplies_multiproc 3 4.0 0.001 0.001 85.492 85.492 dbcsr_redistribute 9 5.0 58.172 58.172 61.820 61.820 dbcsr_multiply_generic 9 5.0 0.001 0.001 21.895 21.895 dbcsr_make_random_matrix 9 4.0 15.677 15.677 21.040 21.040 multiply_cannon 9 6.0 0.004 0.004 15.400 15.400 multiply_cannon_loop 9 7.0 0.004 0.004 14.883 14.883 multiply_cannon_multrec 9 8.0 14.878 14.878 14.879 14.879 dbcsr_finalize 27 5.7 0.007 0.007 9.208 9.208 dbcsr_merge_all 18 6.5 3.367 3.367 8.577 8.577 mp_alltoall_d11v 27 6.0 3.358 3.358 3.358 3.358 tree_to_linear_d 9 7.0 3.195 3.195 3.195 3.195 ------------------------------------------------------------------------------- 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 24.348 24.349 lib_test 1 2.0 0.000 0.000 24.325 24.340 dbcsr_run_tests 3 3.0 0.001 0.001 24.324 24.339 test_multiplies_multiproc 3 4.0 0.001 0.001 23.301 23.371 dbcsr_multiply_generic 9 5.0 0.001 0.001 21.741 21.803 multiply_cannon 9 6.0 0.002 0.003 19.596 19.972 multiply_cannon_loop 9 7.0 0.004 0.004 19.184 19.586 multiply_cannon_multrec 72 8.0 16.075 16.652 16.076 16.653 mp_waitall_1 576 9.2 3.483 4.266 3.483 4.266 multiply_cannon_metrocomm1 72 8.0 0.002 0.002 2.742 3.478 mp_sum_l 310 2.7 0.555 1.304 0.555 1.304 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.551 1.300 dbcsr_make_random_matrix 9 4.0 0.793 0.805 0.990 1.043 make_m2s 18 6.0 0.001 0.001 0.885 0.929 make_images 18 7.0 0.022 0.023 0.882 0.926 dbcsr_finalize 27 5.7 0.000 0.001 0.781 0.875 multiply_cannon_metrocomm3 72 8.0 0.000 0.001 0.355 0.862 dbcsr_merge_all 18 6.5 0.138 0.157 0.717 0.799 dbcsr_redistribute 9 5.0 0.393 0.452 0.684 0.723 dbcsr_data_release 444 7.6 0.460 0.543 0.460 0.543 make_images_data 18 8.0 0.001 0.001 0.434 0.510 ------------------------------------------------------------------------------- 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=11.168000000000006, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_redistribute", label="dbcsr_redistribute", y=58.172, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=15.677, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=14.878, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.367, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="mp_alltoall_d11v", label="mp_alltoall_d11v", y=3.358, 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_release", label="dbcsr_data_release", 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=2.450999999999997, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_redistribute", label="dbcsr_redistribute", y=0.393, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=0.793, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=16.075, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_merge_all", label="dbcsr_merge_all", y=0.138, 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="mp_waitall_1", label="mp_waitall_1", y=3.483, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="mp_sum_l", label="mp_sum_l", y=0.555, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_data_release", label="dbcsr_data_release", y=0.46, 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 0.040 0.040 138.952 138.952 qs_mol_dyn_low 1 2.0 0.004 0.004 137.188 137.188 velocity_verlet 5 3.0 0.004 0.004 110.947 110.947 qmmm_el_coupling 6 3.8 0.000 0.000 72.679 72.679 qmmm_elec_with_gaussian 6 4.8 0.182 0.182 72.674 72.674 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 70.731 70.731 qmmm_elec_gaussian_low_G 6 6.8 69.026 69.026 69.026 69.026 qs_forces 6 3.8 0.001 0.001 49.735 49.735 qs_energies 6 4.8 0.000 0.000 44.115 44.115 scf_env_do_scf 6 5.8 0.000 0.000 40.963 40.963 scf_env_do_scf_inner_loop 39 6.8 0.003 0.003 35.643 35.643 rebuild_ks_matrix 45 8.4 0.000 0.000 34.977 34.977 qs_ks_build_kohn_sham_matrix 45 9.4 0.007 0.007 34.977 34.977 qs_ks_update_qs_env 45 7.8 0.000 0.000 29.923 29.923 pw_transfer 966 11.9 0.070 0.070 22.662 22.662 fft_wrap_pw1pw2 801 13.0 0.008 0.008 22.333 22.333 fft_wrap_pw1pw2_150 507 14.3 2.186 2.186 21.804 21.804 qs_vxc_create 45 10.4 0.001 0.001 17.251 17.251 xc_vxc_pw_create 45 11.4 1.042 1.042 17.250 17.250 pw_scatter_s 429 15.4 10.491 10.491 10.491 10.491 pw_integral_ab 2539 7.4 9.739 9.739 9.739 9.739 qs_rho_update_rho 45 7.9 0.000 0.000 9.685 9.685 calculate_rho_elec 45 8.9 0.911 0.911 9.684 9.684 xc_rho_set_and_dset_create 45 12.4 0.215 0.215 9.413 9.413 qmmm_forces 6 3.8 0.001 0.001 9.241 9.241 qmmm_forces_with_gaussian 6 4.8 0.127 0.127 8.729 8.729 fft3d_s 802 15.0 8.253 8.253 8.263 8.263 qs_ks_ddapc 45 10.4 0.001 0.001 6.594 6.594 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 6.423 6.423 qmmm_forces_gaussian_low_G 6 6.8 5.339 5.339 5.339 5.339 init_scf_loop 6 6.8 0.000 0.000 5.314 5.314 pw_poisson_solve 51 9.9 2.228 2.228 5.213 5.213 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.067 5.067 fist_calc_energy_force 6 3.8 0.002 0.002 4.906 4.906 density_rs2pw 45 9.9 0.002 0.002 4.428 4.428 grid_collocate_task_list 45 9.9 4.345 4.345 4.345 4.345 sum_up_and_integrate 45 10.4 0.229 0.229 4.132 4.132 cp_ddapc_apply_CD 45 11.4 0.006 0.006 4.090 4.090 integrate_v_rspace 45 11.4 0.011 0.011 3.902 3.902 force_nonbond 6 4.8 3.574 3.574 3.574 3.574 ------------------------------------------------------------------------------- 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 0.026 0.028 85.711 85.713 qs_mol_dyn_low 1 2.0 0.003 0.004 84.397 84.472 qs_forces 6 3.8 0.001 0.001 60.230 60.230 qs_energies 6 4.8 0.000 0.000 57.514 57.514 scf_env_do_scf 6 5.8 0.000 0.000 56.098 56.098 scf_env_do_scf_inner_loop 113 6.2 0.002 0.008 53.848 53.849 rebuild_ks_matrix 119 8.1 0.000 0.000 40.232 40.245 qs_ks_build_kohn_sham_matrix 119 9.1 0.019 0.021 40.231 40.245 qs_ks_update_qs_env 119 7.3 0.001 0.001 37.870 37.883 velocity_verlet 5 3.0 0.002 0.003 36.529 36.532 pw_transfer 2446 11.8 0.273 0.285 26.212 26.525 fft_wrap_pw1pw2 2059 12.8 0.031 0.032 25.395 25.721 fft_wrap_pw1pw2_150 1321 14.0 2.166 2.359 24.590 24.964 qs_vxc_create 119 10.1 0.003 0.004 20.577 20.582 xc_vxc_pw_create 119 11.1 0.342 0.417 20.574 20.579 fft3d_ps 2059 14.8 11.308 12.424 19.234 19.520 qs_rho_update_rho 119 7.3 0.001 0.001 15.855 15.856 calculate_rho_elec 119 8.3 0.084 0.093 15.855 15.855 sum_up_and_integrate 119 10.1 0.086 0.092 14.275 14.309 integrate_v_rspace 119 11.1 0.004 0.005 14.189 14.228 qmmm_forces 6 3.8 0.002 0.002 13.812 13.813 qmmm_forces_with_gaussian 6 4.8 0.386 0.470 13.304 13.578 rs_pw_transfer 988 11.5 0.016 0.018 11.036 11.428 density_rs2pw 119 9.3 0.008 0.010 9.707 10.071 xc_rho_set_and_dset_create 119 12.1 0.443 0.507 9.631 9.972 qmmm_el_coupling 6 3.8 0.000 0.000 9.411 9.505 qmmm_elec_with_gaussian 6 4.8 0.343 0.459 9.408 9.502 potential_pw2rs 119 12.1 0.008 0.009 8.594 8.604 mp_alltoall_z22v 2059 16.8 4.930 6.697 4.930 6.697 grid_collocate_task_list 119 9.3 5.819 6.212 5.819 6.212 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 5.905 6.142 pw_restrict_s3 18 5.8 2.090 2.126 5.922 6.013 pw_integral_ab 2761 7.7 5.221 5.302 5.589 5.769 grid_integrate_task_list 119 12.1 5.265 5.472 5.265 5.472 qmmm_forces_gaussian_low_G 6 6.8 4.835 5.076 4.835 5.076 qmmm_elec_with_gaussian:spline 6 5.8 0.000 0.000 4.707 4.803 pw_prolongate_s3 18 6.8 1.638 1.680 4.707 4.803 rs_pw_transfer_PW2RS_150 125 13.9 2.479 2.559 4.750 4.775 yz_to_x 964 15.3 1.117 1.308 3.538 4.632 x_to_yz 1095 16.3 1.835 2.033 4.345 4.534 rs_pw_transfer_RS2PW_150 125 11.2 2.052 2.187 4.046 4.430 mp_waitany 4028 12.8 3.390 4.091 3.390 4.091 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 3.163 3.268 qs_scf_new_mos 113 7.2 0.001 0.001 2.923 2.932 qs_scf_loop_do_ot 113 8.2 0.001 0.001 2.922 2.931 qs_ks_ddapc 119 10.1 0.002 0.002 2.762 2.912 ot_scf_mini 113 9.2 0.002 0.002 2.795 2.801 dbcsr_multiply_generic 2588 12.3 0.073 0.083 2.640 2.710 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 2.372 2.372 qmmm_elec_gaussian_low_G 6 6.8 2.202 2.291 2.202 2.291 init_scf_loop 6 6.8 0.000 0.000 2.247 2.247 mp_sum_dm3 33 5.7 2.114 2.237 2.114 2.237 pw_gather_p 964 14.3 1.993 2.168 1.993 2.168 mp_waitall_1 188862 16.2 1.907 2.129 1.907 2.129 pw_scatter_p 1095 15.3 1.917 2.024 1.917 2.024 ot_mini 113 10.2 0.001 0.001 1.758 1.768 pw_derive 732 12.5 1.597 1.756 1.597 1.756 ------------------------------------------------------------------------------- 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=31.759, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=69.026, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="pw_scatter_s", label="pw_scatter_s", y=10.491, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="pw_integral_ab", label="pw_integral_ab", y=9.739, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="fft3d_s", label="fft3d_s", y=8.253, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=5.339, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=4.345, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=0.0, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=0.0, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="fft3d_ps", label="fft3d_ps", 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=46.131, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=2.202, 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=5.221, 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="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=4.835, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=5.819, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.93, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.265, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="fft3d_ps", label="fft3d_ps", y=11.308, yerr=0.0 Summary: Performance test works fine. Status: OK Uploading artifacts... done EndDate: 2021-07-01 20:21:39+00:00