StartDate: 2019-08-23 19:02:37+00:00 CpuId: 16x Intel Core i7-5000 Extreme Edition (Haswell R2) / Xeon E5-x600 / Xeon E5-4800 / Xeon E5-8800 v3 (Haswell-EP), 22nm CommitSHA: f82b7a745af0562958c234aa647964555df24d59 CommitTime: 2019-08-23 20:34:14 +0200 CommitAuthor: rybkinjr CommitSubject: copyright banner has been risen high Trying to pull image cp2k-toolchain-mpich... success :-) Trying to pull image cp2k-scaling... success :-) #################### Running Image cp2k-scaling #################### ========== Fetching Git Commit ========== From https://github.com/cp2k/cp2k * branch master -> FETCH_HEAD 5ffd82a..f82b7a7 master -> origin/master HEAD is now at f82b7a7 copyright banner has been risen high CommitSHA: f82b7a745af0562958c234aa647964555df24d59 CommitTime: 2019-08-23 20:34:14 +0200 CommitAuthor: rybkinjr CommitSubject: copyright banner has been risen high ========== Running Test ========== ========== Compiling CP2K ========== Compiling cp2k.popt... done. Compiling cp2k.psmp... done. Compiling cp2k.ssmp... done. ========== Running Scaling Test ========== Running tests for H2O-32.inp ... Running env OMP_NUM_THREADS=1 mpiexec -np 8 ../../../exe/local/cp2k.popt -i H2O-32.inp -o H2O-32-popt-8x1.out Final total energy: -550.50556087855784 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.007 0.008 99.881 99.886 qs_mol_dyn_low 1 2.0 0.005 0.005 99.748 99.757 qs_forces 11 3.9 0.002 0.002 99.694 99.699 qs_energies 11 4.9 0.001 0.001 92.100 92.106 scf_env_do_scf 11 5.9 0.001 0.001 84.155 84.159 scf_env_do_scf_inner_loop 105 6.5 0.007 0.017 79.537 79.541 velocity_verlet 10 3.0 0.001 0.002 58.754 58.763 qs_rho_update_rho 116 7.6 0.001 0.001 47.952 47.958 calculate_rho_elec 116 8.6 39.737 40.360 47.951 47.957 rebuild_ks_matrix 116 8.3 0.001 0.001 37.674 37.693 qs_ks_build_kohn_sham_matrix 116 9.3 0.021 0.022 37.673 37.692 qs_ks_update_qs_env 116 7.6 0.001 0.001 33.282 33.300 sum_up_and_integrate 116 10.3 0.058 0.060 31.421 31.446 integrate_v_rspace 116 11.3 25.135 25.822 31.363 31.389 pw_transfer 1403 11.6 0.100 0.106 9.652 9.739 fft_wrap_pw1pw2 1171 12.6 0.012 0.012 9.352 9.448 fft_wrap_pw1pw2_140 475 13.2 0.626 0.645 8.454 8.573 density_rs2pw 116 9.6 0.008 0.008 7.202 8.286 dbcsr_multiply_generic 2150 12.4 0.115 0.118 7.855 7.897 fft3d_ps 1171 14.6 4.868 5.056 6.745 6.849 qs_scf_new_mos 105 7.5 0.001 0.001 6.387 6.404 qs_scf_loop_do_ot 105 8.5 0.001 0.001 6.386 6.403 ot_scf_mini 105 9.5 0.003 0.003 5.825 5.839 rs_pw_transfer 950 11.9 0.017 0.018 4.299 5.460 init_scf_run 11 5.9 0.000 0.001 5.298 5.298 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.298 5.298 wfi_extrapolate 11 7.9 0.001 0.001 4.804 4.805 multiply_cannon 2150 13.4 0.228 0.241 4.672 4.703 init_scf_loop 11 6.9 0.000 0.000 4.604 4.605 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 4.511 4.514 potential_pw2rs 116 12.3 0.011 0.012 4.341 4.350 ot_mini 105 10.5 0.001 0.001 3.537 3.555 rs_pw_transfer_RS2PW_140 127 11.5 0.545 0.556 2.224 3.379 mp_waitany 3048 13.7 2.064 3.208 2.064 3.208 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.960 3.051 mp_waitall_1 91634 16.2 2.514 2.750 2.514 2.750 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 2.510 2.510 rs_distribute_matrix 243 10.9 0.466 0.499 2.067 2.476 multiply_cannon_multrec 8600 14.4 2.387 2.450 2.399 2.462 make_m2s 4300 13.4 0.060 0.061 2.240 2.307 qs_ot_get_derivative 105 11.5 0.001 0.002 1.932 1.948 build_core_ppl_forces 11 5.9 1.757 1.856 1.757 1.856 mp_alltoall_d11v 2117 13.8 1.432 1.810 1.432 1.810 make_images 4300 14.4 0.137 0.138 1.714 1.769 qs_vxc_create 116 10.3 0.003 0.003 1.636 1.678 xc_vxc_pw_create 116 11.3 0.095 0.098 1.633 1.675 ot_diis_step 105 11.5 0.005 0.005 1.592 1.592 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 1.569 1.591 apply_single 116 13.6 0.000 0.001 1.569 1.591 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 1.441 1.482 xc_rho_set_and_dset_create 116 12.3 0.005 0.005 1.387 1.453 multiply_cannon_metrocomm3 8600 14.4 0.024 0.026 1.272 1.450 xc_functional_eval 116 13.3 1.333 1.400 1.333 1.400 rs_pw_transfer_PW2RS_140 127 13.9 0.664 0.684 1.305 1.343 mp_alltoall_z22v 1171 16.6 1.029 1.197 1.029 1.197 pw_gather_p 591 14.1 1.017 1.069 1.017 1.069 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.019 1.069 dbcsr_finalize 5430 13.5 0.028 0.029 0.922 1.056 build_core_ppl 11 7.9 0.975 1.021 0.975 1.021 dbcsr_merge_all 4499 14.7 0.280 0.356 0.874 1.008 yz_to_x 591 15.1 0.387 0.421 0.921 1.007 x_to_yz 580 16.1 0.440 0.460 0.935 0.970 pw_scatter_p 580 15.2 0.874 0.895 0.874 0.895 prepare_preconditioner 11 7.9 0.000 0.000 0.886 0.894 make_preconditioner 11 8.9 0.000 0.000 0.886 0.894 make_images_data 4300 15.4 0.046 0.050 0.741 0.803 fft_wrap_pw1pw2_50 232 14.0 0.060 0.064 0.713 0.780 qs_ot_get_p 116 10.4 0.001 0.001 0.750 0.774 mp_sum_d 4062 11.9 0.483 0.762 0.483 0.762 make_full_inverse_cholesky 11 9.9 0.000 0.000 0.736 0.761 pw_poisson_solve 116 10.3 0.502 0.510 0.758 0.759 hybrid_alltoall_any 4453 16.3 0.130 0.268 0.640 0.716 qs_ot_get_derivative_diag 49 12.0 0.002 0.002 0.652 0.655 calculate_dm_sparse 116 9.5 0.001 0.001 0.630 0.638 qs_create_task_list 11 7.9 0.000 0.000 0.612 0.619 generate_qs_task_list 11 8.9 0.344 0.369 0.612 0.618 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.579 0.592 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.548 0.552 build_kinetic_matrix 22 6.9 0.523 0.538 0.535 0.551 build_overlap_matrix 22 6.9 0.504 0.519 0.519 0.534 build_core_ppnl_forces 11 5.9 0.482 0.531 0.482 0.531 dbcsr_make_dense_low 7309 15.5 0.040 0.041 0.471 0.484 make_images_pack 4300 15.4 0.459 0.472 0.468 0.481 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.461 0.473 pw_copy 928 12.7 0.456 0.459 0.456 0.459 dbcsr_make_images_dense 3718 14.7 0.031 0.032 0.433 0.448 calculate_rho_core 11 7.9 0.022 0.024 0.398 0.446 multiply_cannon_metrocomm1 8600 14.4 0.011 0.012 0.362 0.428 make_dense_data 7309 16.5 0.389 0.402 0.409 0.422 rs_grid_zero 602 10.7 0.404 0.415 0.404 0.415 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.388 0.391 dbcsr_complete_redistribute 329 12.2 0.133 0.138 0.349 0.384 rs_pw_transfer_PW2RS_50 116 14.3 0.186 0.194 0.349 0.383 mp_sum_l 10230 13.5 0.263 0.347 0.263 0.347 tree_to_linear_d 1052 14.6 0.299 0.331 0.299 0.331 cp_fm_cholesky_invert 11 10.9 0.283 0.312 0.283 0.312 copy_dbcsr_to_fm 153 11.3 0.003 0.003 0.281 0.304 distribute_tasks 11 9.9 0.071 0.073 0.267 0.294 qs_ot_p2m_diag 50 11.0 0.012 0.012 0.289 0.289 rs_pw_transfer_RS2PW_50 116 11.6 0.142 0.145 0.251 0.257 mp_allgather_i34 2150 14.4 0.140 0.256 0.140 0.256 calculate_ecore_overlap 22 5.9 0.001 0.001 0.120 0.254 dbcsr_data_copy_aa2 2694 15.1 0.219 0.252 0.219 0.252 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.222 0.252 dbcsr_dot_sd 1166 11.9 0.147 0.154 0.224 0.250 pw_axpy 580 10.6 0.243 0.245 0.243 0.245 make_images_sizes 4300 15.4 0.004 0.005 0.172 0.207 mp_alltoall_i44 4300 16.4 0.167 0.203 0.167 0.203 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.187 0.198 make_basis_sm 11 9.8 0.000 0.000 0.184 0.188 cp_fm_cholesky_decompose 22 10.9 0.171 0.180 0.171 0.180 cp_dbcsr_syevd 50 12.0 0.005 0.005 0.173 0.173 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.142 0.172 ot_scf_init 11 7.9 0.001 0.001 0.170 0.171 reorthogonalize_vectors 10 9.0 0.000 0.000 0.167 0.170 dbcsr_create_new 30599 14.9 0.087 0.089 0.164 0.167 dbcsr_copy 2125 11.8 0.129 0.132 0.152 0.155 fft_wrap_pw1pw2_20 232 14.0 0.015 0.016 0.137 0.146 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.001 0.141 0.144 cp_fm_diag_elpa 50 13.0 0.000 0.000 0.141 0.141 cp_fm_diag_elpa_base 50 14.0 0.135 0.136 0.140 0.141 integrate_v_core_rspace 11 7.9 0.012 0.014 0.132 0.137 load_balance_distributed 11 10.9 0.000 0.000 0.103 0.131 arnoldi_extremal 116 11.4 0.002 0.002 0.126 0.128 build_core_ppnl 11 7.9 0.113 0.128 0.113 0.128 compute_load_list 22 11.9 0.060 0.063 0.101 0.127 arnoldi_normal_ev 116 12.4 0.002 0.003 0.124 0.127 dbcsr_make_dense 1732 13.9 0.009 0.009 0.121 0.123 dbcsr_destroy 29584 14.1 0.051 0.052 0.111 0.122 cp_fm_upper_to_full 72 14.2 0.090 0.120 0.090 0.120 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.119 0.120 calculate_ptrace_kp 232 9.3 0.001 0.001 0.118 0.119 dbcsr_special_finalize 6450 15.4 0.014 0.015 0.115 0.118 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.111 0.112 calculate_w_matrix_ot 11 6.9 0.000 0.001 0.111 0.112 mp_alltoall_i22 621 13.8 0.086 0.111 0.086 0.111 get_current_loads 110 11.7 0.041 0.043 0.081 0.111 dbcsr_data_release 152404 16.1 0.076 0.088 0.086 0.098 cp_gemm 81 9.0 0.000 0.000 0.090 0.093 cp_gemm_fm_gemm 81 10.0 0.000 0.000 0.090 0.093 cp_fm_gemm 81 11.0 0.089 0.093 0.089 0.093 dbcsr_make_undense 1732 13.9 0.066 0.068 0.088 0.090 dbcsr_add_d 1679 12.8 0.002 0.002 0.084 0.087 dbcsr_desymmetrize_deep 153 12.3 0.024 0.026 0.074 0.087 dbcsr_add_anytype 1679 13.8 0.045 0.047 0.082 0.085 qs_init_subsys 1 2.0 0.001 0.001 0.084 0.084 build_subspace 116 13.4 0.006 0.006 0.083 0.083 qs_env_setup 1 3.0 0.000 0.000 0.078 0.079 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.078 0.078 pw_env_rebuild 1 5.0 0.000 0.000 0.078 0.078 dbcsr_data_new 82672 15.7 0.053 0.054 0.072 0.075 mp_alltoall_l 121 12.6 0.041 0.073 0.041 0.073 dbcsr_make_untransposed_blocks 2581 13.3 0.057 0.065 0.065 0.072 quick_finalize 6249 16.5 0.022 0.024 0.070 0.072 pw_zero 116 10.6 0.069 0.072 0.069 0.072 dbcsr_matrix_vector_mult 1666 14.0 0.010 0.011 0.068 0.070 calculate_first_density_matrix 1 7.0 0.000 0.000 0.067 0.067 rs_pw_transfer_PW2RS_20 116 14.3 0.037 0.038 0.059 0.063 dbcsr_sort_indices 13314 16.4 0.057 0.062 0.057 0.062 dbcsr_add_wm_from_matrix 431 12.9 0.001 0.001 0.060 0.061 merge_index 4499 15.7 0.059 0.061 0.059 0.061 setup_buffer_matrices 4300 14.4 0.016 0.016 0.060 0.061 multiply_cannon_metrocomm4 6450 14.4 0.025 0.026 0.058 0.060 dbcsr_fill_wm_from_matrix 431 13.9 0.057 0.058 0.058 0.059 dbcsr_mm_multrec_init 2150 14.4 0.004 0.004 0.058 0.059 rs_pw_transfer_RS2PW_20 116 11.6 0.033 0.035 0.057 0.059 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.056 0.058 mp_isend_dv 18259 15.7 0.051 0.055 0.051 0.055 dbcsr_mm_csr_init 2150 15.4 0.037 0.038 0.054 0.055 pw_grid_setup 4 6.0 0.000 0.000 0.055 0.055 pw_grid_setup_internal 4 7.0 0.001 0.001 0.055 0.055 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.027 0.029 0.051 0.054 mp_sum_dm 460 4.9 0.045 0.054 0.045 0.054 dbcsr_set 4138 14.9 0.004 0.004 0.047 0.049 create_local_tasks 11 10.9 0.035 0.036 0.048 0.048 md_write_output 11 3.9 0.006 0.042 0.007 0.047 dbcsr_zero 4236 15.8 0.044 0.046 0.044 0.046 dbcsr_new_transposed 933 13.3 0.010 0.010 0.042 0.046 md_output 10 3.0 0.000 0.000 0.008 0.046 dbcsr_make_index_exist 30599 15.9 0.037 0.037 0.043 0.043 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.042 0.043 dbcsr_iterator_start 32884 15.9 0.032 0.033 0.041 0.042 update_particle_set 20 4.0 0.000 0.000 0.037 0.042 pw_grid_sort 4 8.0 0.026 0.027 0.037 0.038 fft_wrap_pw1pw2_10 232 14.0 0.004 0.004 0.035 0.038 dbcsr_reserve_blocks 728 14.3 0.030 0.032 0.034 0.036 copy_fm_to_dbcsr_bc 176 12.2 0.020 0.021 0.033 0.034 dbcsr_iterator_stop 32884 15.9 0.027 0.028 0.031 0.033 mp_isendrecv_dv 4872 14.0 0.027 0.032 0.027 0.032 multiply_cannon_metrocomm2 4300 14.4 0.012 0.013 0.031 0.032 setup_rec_index_2d 4300 14.4 0.031 0.031 0.031 0.031 dbcsr_merge_single_wm 836 14.5 0.006 0.007 0.030 0.031 mp_bcast_b 1781 13.7 0.022 0.031 0.022 0.031 create_qs_kind_set 1 2.0 0.000 0.000 0.029 0.030 read_qs_kind 2 3.0 0.012 0.014 0.029 0.030 mp_sum_dv 6489 15.2 0.026 0.028 0.026 0.028 copy_dbcsr_to_fm_bc 153 12.3 0.025 0.026 0.026 0.027 mp_isend_iv 22059 15.8 0.025 0.027 0.025 0.027 dbcsr_work_create 11564 14.7 0.017 0.019 0.023 0.025 load_balance_replicated 11 10.9 0.004 0.005 0.025 0.025 dbcsr_redistribute 139 14.6 0.005 0.005 0.020 0.025 pw_scale 116 10.3 0.022 0.024 0.022 0.024 cp_fm_create 225 11.7 0.022 0.024 0.022 0.024 dbcsr_switch_data_area 16920 16.4 0.013 0.013 0.023 0.024 dbcsr_col_vec_to_rep_row 1666 15.0 0.006 0.007 0.021 0.023 external_control 115 7.1 0.001 0.001 0.016 0.023 mp_allocate_d 22825 17.3 0.021 0.023 0.021 0.023 dbcsr_make_dists_dense 1859 13.7 0.017 0.018 0.022 0.022 rs_pw_transfer_PW2RS_10 116 14.3 0.010 0.010 0.019 0.021 dbcsr_sort_data 836 15.5 0.020 0.020 0.020 0.020 compute_max_radius 1 6.0 0.020 0.020 0.020 0.020 mp_sum_b 3751 13.7 0.019 0.019 0.019 0.019 arnoldi_init 116 13.4 0.002 0.002 0.016 0.019 rs_pw_transfer_RS2PW_10 116 11.6 0.010 0.010 0.018 0.019 mp_sum_iv 262 11.4 0.012 0.018 0.012 0.018 parser_read_line 2733 4.0 0.001 0.001 0.018 0.018 parser_read_line_low 5 5.0 0.004 0.011 0.017 0.017 dbcsr_work_destroy_all 11564 15.7 0.013 0.014 0.017 0.017 mp_irecv_dv 18766 15.7 0.015 0.017 0.015 0.017 dbcsr_distribution_new 11787 14.0 0.014 0.015 0.014 0.015 compute_evals 116 13.4 0.014 0.015 0.014 0.015 broadcast_input_information 5 6.0 0.000 0.000 0.013 0.015 mp_alltoall_i11v 1557 13.9 0.010 0.015 0.010 0.015 fill_hash_tables 2150 16.4 0.013 0.014 0.013 0.014 mp_cart_create 158 13.2 0.011 0.014 0.011 0.014 mp_deallocate_d 22825 17.2 0.013 0.014 0.013 0.014 dbcsr_reserve_all_blocks 640 14.1 0.002 0.002 0.012 0.013 build_neighbor_lists_sab_all 11 7.9 0.012 0.013 0.012 0.013 cp_fm_release 230 11.4 0.011 0.013 0.011 0.013 mp_irecv_iv 22070 15.8 0.010 0.013 0.010 0.013 dbcsr_mm_multrec_finalize 2150 15.4 0.010 0.011 0.012 0.012 dbcsr_make_index_list 6450 14.4 0.012 0.012 0.012 0.012 pw_grid_assign 4 8.0 0.009 0.011 0.011 0.012 build_neighbor_lists_sac_ppl 11 7.9 0.011 0.011 0.011 0.011 build_neighbor_lists_sab_orb 11 7.9 0.010 0.011 0.010 0.011 sort_shells 4 9.0 0.011 0.011 0.011 0.011 cp_dbcsr_cholesky_decompose 11 12.9 0.004 0.004 0.010 0.011 cp_fm_triangular_multiply 11 10.8 0.007 0.010 0.007 0.010 mp_bcast_i 105 3.0 0.008 0.010 0.008 0.010 mp_deallocate_i 27382 16.6 0.009 0.010 0.009 0.010 dbcsr_iterator_seek 32884 16.9 0.009 0.010 0.009 0.010 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.009 0.010 qs_rho_rebuild 11 8.9 0.000 0.000 0.009 0.010 make_full_kinetic 11 9.9 0.000 0.000 0.009 0.009 dbcsr_make_dbcsr_index 13479 16.4 0.008 0.009 0.008 0.009 mp_bcast_dv 1666 16.0 0.006 0.009 0.006 0.009 mp_allocate_i 27382 16.9 0.008 0.008 0.008 0.008 dbcsr_cholesky_invert 11 12.9 0.003 0.004 0.008 0.008 mp_alltoall_l11v 11 11.9 0.007 0.008 0.007 0.008 dbcsr_matrix_vector_mult_local 1666 15.0 0.005 0.005 0.008 0.008 get_fft_scratch 1172 15.6 0.007 0.008 0.007 0.008 Gram_Schmidt_ortho_d 1550 14.0 0.002 0.004 0.006 0.007 create_fast_col_vec_access 1666 15.0 0.001 0.001 0.007 0.007 create_fast_row_vec_access 1666 15.0 0.001 0.001 0.007 0.007 dbcsr_copy_into_existing 22 7.9 0.006 0.007 0.007 0.007 mp_bcast_am 5 7.0 0.005 0.005 0.006 0.007 build_neighbor_lists_sap_ppnl 11 7.9 0.006 0.006 0.006 0.006 dbcsr_get_data_size_used 5114 14.7 0.006 0.006 0.006 0.006 wfs_update 11 5.9 0.000 0.000 0.006 0.006 mp_maxloc_dv 1109 1.0 0.006 0.006 0.006 0.006 create_fast_col_vec_access_d 1666 16.0 0.003 0.003 0.006 0.006 mp_max_l 22 1.8 0.005 0.006 0.005 0.006 create_fast_row_vec_access_d 1666 16.0 0.003 0.003 0.006 0.006 mp_environ_l 1603 14.2 0.005 0.006 0.005 0.006 dbcsr_scale_by_vector_anytype 205 11.2 0.005 0.005 0.006 0.006 DGKS_ortho_d 1550 14.0 0.002 0.003 0.004 0.005 mp_bcast_av 554 1.0 0.002 0.003 0.005 0.005 dbcsr_gershgorin_norm 46 11.0 0.000 0.000 0.005 0.005 mp_irecv_dm3 1016 13.7 0.004 0.005 0.004 0.005 transpose_index_local 933 14.3 0.003 0.003 0.005 0.005 mp_isend_dm3 1016 13.7 0.004 0.005 0.004 0.005 mp_cart_sub 308 13.3 0.005 0.005 0.005 0.005 dbcsr_index_prune_deleted 5577 15.7 0.005 0.005 0.005 0.005 pw_grid_remap 4 8.0 0.002 0.002 0.004 0.005 mp_environ_c 1171 15.6 0.004 0.005 0.004 0.005 dbcsr_scale_d 222 13.5 0.000 0.000 0.004 0.005 dbcsr_scale_anytype 1901 14.8 0.004 0.004 0.004 0.005 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.004 0.004 write_trajectory 44 4.9 0.001 0.001 0.001 0.004 mp_rank_compare 1171 15.6 0.004 0.004 0.004 0.004 dbcsr_make_index_local_row 6450 14.4 0.004 0.004 0.004 0.004 calculate_atomic_block_dm 1 8.0 0.001 0.002 0.004 0.004 mp_comm_compare 1174 15.6 0.003 0.004 0.003 0.004 optimize_load_list 11 11.9 0.000 0.000 0.003 0.004 dbcsr_mempool_clear 446 13.4 0.002 0.002 0.004 0.004 pw_pool_create_pw 2356 11.8 0.003 0.003 0.003 0.004 dbcsr_get_local_cols 3882 14.1 0.003 0.004 0.003 0.004 dbcsr_mm_sched_init 2150 16.4 0.003 0.003 0.003 0.004 dbcsr_get_local_rows 3882 14.1 0.003 0.003 0.003 0.003 pw_pool_give_back_pw 2795 12.0 0.003 0.003 0.003 0.003 dbcsr_hadamard_product 98 13.0 0.002 0.002 0.003 0.003 mp_bcast_i3 11 12.9 0.002 0.003 0.002 0.003 cp_fm_init_random 1 8.0 0.003 0.003 0.003 0.003 scf_post_calculation_gpw 11 5.9 0.000 0.001 0.003 0.003 write_particle_coordinates 11 5.9 0.000 0.003 0.000 0.003 write_restart 10 4.0 0.000 0.002 0.001 0.003 topology_control 1 2.0 0.001 0.001 0.003 0.003 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.002 0.003 mp_sum_im3 4 9.0 0.002 0.003 0.002 0.003 qs_scf_loop_print 105 7.5 0.003 0.003 0.003 0.003 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.002 0.003 mp_max_i 376 1.6 0.002 0.003 0.002 0.003 mp_sum_root_iv 11 12.9 0.000 0.002 0.000 0.002 buffer_matrices_ensure_size 4300 14.4 0.002 0.002 0.002 0.002 cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.002 fft3d_s 1 2.0 0.000 0.000 0.002 0.002 write_mo_set_to_restart 105 7.5 0.002 0.002 0.002 0.002 write_available_results 11 6.9 0.000 0.000 0.002 0.002 mp_comm_dup 8 6.5 0.002 0.002 0.002 0.002 scf_c_write_parameters 1 3.0 0.000 0.002 0.000 0.002 pw_poisson_rebuild 116 11.3 0.001 0.002 0.001 0.002 read_qs_section 1 3.0 0.002 0.002 0.002 0.002 create_replicated_col_vec_from 116 13.4 0.000 0.000 0.002 0.002 mp_bcast_iv 25 4.2 0.001 0.002 0.001 0.002 mp_bcast_im 117 14.3 0.001 0.002 0.001 0.002 dbcsr_mm_sched_finalize 2150 16.4 0.001 0.002 0.001 0.002 write_qs_control 1 3.0 0.002 0.002 0.002 0.002 build_neighbor_lists_sab_core 11 7.9 0.001 0.002 0.001 0.002 calculate_atom 2 9.0 0.000 0.000 0.001 0.001 calculate_atom_restricted 2 10.0 0.001 0.001 0.001 0.001 cp_fm_to_fm_matrix 21 7.9 0.001 0.001 0.001 0.001 create_replicated_row_vec_from 116 13.4 0.000 0.000 0.001 0.001 write_mo_free_results 11 7.9 0.001 0.001 0.001 0.001 ot_scf_read_input 11 7.9 0.000 0.000 0.001 0.001 dbcsr_get_global_row_map 2150 13.4 0.001 0.001 0.001 0.001 connectivity_control 1 3.0 0.000 0.000 0.001 0.001 mp_comm_free 472 13.0 0.001 0.001 0.001 0.001 qs_scf_print_scf_summary 11 7.9 0.000 0.001 0.000 0.001 cp_fm_scale_and_add 24 9.0 0.001 0.001 0.001 0.001 dbcsr_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 ot_readwrite_input 11 8.9 0.000 0.001 0.000 0.001 pw_grid_distribute 4 8.0 0.001 0.001 0.001 0.001 update_input 1 5.0 0.000 0.000 0.001 0.001 mp_allgather_l 121 12.6 0.001 0.001 0.001 0.001 topology_generate_bond 1 4.0 0.000 0.000 0.001 0.001 restraint_control 11 3.9 0.000 0.000 0.001 0.001 init_cube_info 4 6.0 0.001 0.001 0.001 0.001 pw_create 373 12.8 0.001 0.001 0.001 0.001 dbcsr_mm_hostdrv_init 2150 17.4 0.001 0.001 0.001 0.001 dump_info_core_hamiltonian 22 6.9 0.001 0.001 0.001 0.001 qs_efield_berry_phase 116 10.3 0.001 0.001 0.001 0.001 coordinate_control 1 3.0 0.000 0.000 0.001 0.001 coordinate_control_READ_COORDI 1 4.0 0.000 0.000 0.001 0.001 qs_efield_local_operator 116 10.3 0.001 0.001 0.001 0.001 write_mo_dependent_results 11 7.9 0.001 0.001 0.001 0.001 read_atoms_input 1 5.0 0.001 0.001 0.001 0.001 update_subsys 1 6.0 0.000 0.000 0.001 0.001 topology_generate_bond_3 1 5.0 0.000 0.000 0.001 0.001 release_fast_vec_access 3332 15.0 0.001 0.001 0.001 0.001 build_fist_neighbor_lists 1 6.0 0.000 0.000 0.001 0.001 section_coord_val_set 1 7.0 0.001 0.001 0.001 0.001 build_neighbor_lists 1 7.0 0.001 0.001 0.001 0.001 rot_ana 1 3.0 0.000 0.000 0.001 0.001 calculate_atom_vxc_lda 10 11.0 0.000 0.000 0.000 0.000 rs_grid_create_descriptor 4 6.0 0.000 0.000 0.000 0.000 mp_sum_i 12 4.6 0.000 0.000 0.000 0.000 diamat_all 1 4.0 0.000 0.000 0.000 0.000 set_mo_occupation_1 117 9.4 0.000 0.000 0.000 0.000 mp_sync 4 7.0 0.000 0.000 0.000 0.000 qs_ks_did_change 127 7.7 0.000 0.000 0.000 0.000 fix_atom_control 11 3.9 0.000 0.000 0.000 0.000 topology_connectivity_pack 1 3.0 0.000 0.000 0.000 0.000 init_qs_kind_set 1 3.0 0.000 0.000 0.000 0.000 init_qs_kind 2 4.0 0.000 0.000 0.000 0.000 mp_sum_im 5 6.8 0.000 0.000 0.000 0.000 qs_energies_properties 11 5.9 0.000 0.000 0.000 0.000 create_local_fixd_list 11 4.9 0.000 0.000 0.000 0.000 init_orb_basis_set 2 5.0 0.000 0.000 0.000 0.000 temperature_control 10 3.0 0.000 0.000 0.000 0.000 create_grid_atom 2 9.0 0.000 0.000 0.000 0.000 update_motion 1 6.0 0.000 0.000 0.000 0.000 write_structure_data 12 4.8 0.000 0.000 0.000 0.000 atom_int_setup 2 9.0 0.000 0.000 0.000 0.000 init_cphi_and_sphi 2 6.0 0.000 0.000 0.000 0.000 qs_scf_post_ps_implicit 11 8.9 0.000 0.000 0.000 0.000 mp_sum_partial_im 11 12.9 0.000 0.000 0.000 0.000 qs_scf_ensure_mos 11 5.9 0.000 0.000 0.000 0.000 qs_scf_post_charges 11 6.9 0.000 0.000 0.000 0.000 mp_sum_lv 20 3.2 0.000 0.000 0.000 0.000 dbcsr_filter_anytype 160 9.6 0.000 0.000 0.000 0.000 topology_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000 setup_velocities 1 3.0 0.000 0.000 0.000 0.000 calculate_ecore_self 22 5.9 0.000 0.000 0.000 0.000 cp_fm_redistribute_start 50 14.0 0.000 0.000 0.000 0.000 initialize_velocities 1 4.0 0.000 0.000 0.000 0.000 init_interaction_radii 1 3.0 0.000 0.000 0.000 0.000 qs_scf_post_transport 11 8.9 0.000 0.000 0.000 0.000 topology_connectivity_pack_2 1 4.0 0.000 0.000 0.000 0.000 atom2d_build 11 7.9 0.000 0.000 0.000 0.000 distribute_molecules_2d 1 4.0 0.000 0.000 0.000 0.000 create_destination_list 11 11.9 0.000 0.000 0.000 0.000 mpools_rebuild_fm_pools 1 4.0 0.000 0.000 0.000 0.000 transport_current 11 9.9 0.000 0.000 0.000 0.000 rs_grid_create 15 8.9 0.000 0.000 0.000 0.000 distribute_molecules_1d 1 3.0 0.000 0.000 0.000 0.000 mp_max_r *** WARNING in input/input_keyword_types.F:288 :: keyword XC_FUNCTIONALS *** *** assumed undefined type by default *** SIRIUS 6.3.0, git hash: 5d8320d5e3def38771a2d4b31fadb8b31e6e4d47 1 2.0 0.000 0.000 0.000 0.000 ------------------------------------------------------------------------------- The number of warnings for this run is : 2 ------------------------------------------------------------------------------- Running env OMP_NUM_THREADS=1 mpiexec -np 8 ../../../exe/local/cp2k.psmp -i H2O-32.inp -o H2O-32-psmp-8x1.out Final total energy: -550.50556087855784 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.014 102.474 102.476 qs_mol_dyn_low 1 2.0 0.005 0.005 102.299 102.305 qs_forces 11 3.9 0.002 0.002 102.243 102.244 qs_energies 11 4.9 0.001 0.001 94.525 94.527 scf_env_do_scf 11 5.9 0.001 0.001 86.285 86.286 scf_env_do_scf_inner_loop 105 6.5 0.008 0.017 81.578 81.579 velocity_verlet 10 3.0 0.002 0.002 60.273 60.279 qs_rho_update_rho 116 7.6 0.001 0.001 48.635 48.637 calculate_rho_elec 116 8.6 39.247 41.044 48.634 48.636 rebuild_ks_matrix 116 8.3 0.001 0.001 38.140 38.178 qs_ks_build_kohn_sham_matrix 116 9.3 0.023 0.023 38.139 38.177 qs_ks_update_qs_env 116 7.6 0.001 0.002 33.716 33.752 sum_up_and_integrate 116 10.3 0.059 0.061 31.654 31.672 integrate_v_rspace 116 11.3 24.803 25.922 31.595 31.612 pw_transfer 1403 11.6 0.100 0.108 10.148 10.226 density_rs2pw 116 9.6 0.009 0.010 8.238 10.049 fft_wrap_pw1pw2 1171 12.6 0.013 0.014 9.849 9.940 fft_wrap_pw1pw2_140 475 13.2 0.651 0.679 8.795 9.005 dbcsr_multiply_generic 2150 12.4 0.121 0.129 8.862 8.957 qs_scf_new_mos 105 7.5 0.001 0.001 7.417 7.472 qs_scf_loop_do_ot 105 8.5 0.001 0.001 7.416 7.471 fft3d_ps 1171 14.6 5.022 5.205 7.184 7.436 rs_pw_transfer 950 11.9 0.018 0.020 5.432 7.231 ot_scf_mini 105 9.5 0.003 0.004 6.811 6.871 multiply_cannon 2150 13.4 0.266 0.299 5.052 5.412 init_scf_run 11 5.9 0.000 0.001 5.401 5.401 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.400 5.401 wfi_extrapolate 11 7.9 0.001 0.001 4.886 4.886 rs_pw_transfer_RS2PW_140 127 11.5 0.541 0.590 3.063 4.847 mp_waitany 3048 13.7 3.006 4.761 3.006 4.761 potential_pw2rs 116 12.3 0.011 0.012 4.728 4.738 init_scf_loop 11 6.9 0.000 0.000 4.692 4.693 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 4.544 4.548 ot_mini 105 10.5 0.001 0.001 4.154 4.223 rs_distribute_matrix 243 10.9 0.506 0.550 2.280 3.424 mp_waitall_1 91634 16.2 3.037 3.287 3.037 3.287 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.946 3.160 make_m2s 4300 13.4 0.064 0.069 2.670 2.790 mp_alltoall_d11v 2117 13.8 1.595 2.777 1.595 2.777 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 2.689 2.689 multiply_cannon_multrec 8600 14.4 2.351 2.480 2.363 2.493 qs_ot_get_derivative 105 11.5 0.001 0.002 2.358 2.419 make_images 4300 14.4 0.193 0.200 2.047 2.154 build_core_ppl_forces 11 5.9 1.711 1.824 1.711 1.824 multiply_cannon_metrocomm3 8600 14.4 0.027 0.029 1.560 1.822 ot_diis_step 105 11.5 0.005 0.005 1.783 1.783 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 1.710 1.751 apply_single 116 13.6 0.001 0.001 1.709 1.751 qs_vxc_create 116 10.3 0.003 0.003 1.646 1.703 xc_vxc_pw_create 116 11.3 0.095 0.100 1.643 1.700 mp_alltoall_z22v 1171 16.6 1.318 1.675 1.318 1.675 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 1.477 1.630 rs_pw_transfer_PW2RS_140 127 13.9 0.663 0.687 1.459 1.534 xc_rho_set_and_dset_create 116 12.3 0.004 0.005 1.381 1.438 xc_functional_eval 116 13.3 1.323 1.384 1.323 1.384 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.160 1.224 yz_to_x 591 15.1 0.371 0.425 1.049 1.218 x_to_yz 580 16.1 0.451 0.481 1.091 1.192 dbcsr_finalize 5430 13.5 0.052 0.054 1.019 1.163 pw_gather_p 591 14.1 0.988 1.155 0.988 1.155 dbcsr_merge_all 4499 14.7 0.315 0.384 0.941 1.087 build_core_ppl 11 7.9 0.984 1.085 0.984 1.085 qs_ot_get_p 116 10.4 0.001 0.002 0.942 1.037 make_images_data 4300 15.4 0.049 0.054 0.915 1.032 fft_wrap_pw1pw2_50 232 14.0 0.064 0.070 0.830 0.989 mp_sum_d 4062 11.9 0.650 0.949 0.650 0.949 pw_scatter_p 580 15.2 0.928 0.944 0.928 0.944 hybrid_alltoall_any 4453 16.3 0.166 0.350 0.803 0.933 prepare_preconditioner 11 7.9 0.000 0.000 0.911 0.919 make_preconditioner 11 8.9 0.000 0.000 0.911 0.919 qs_ot_get_derivative_diag 49 12.0 0.002 0.002 0.842 0.869 make_full_inverse_cholesky 11 9.9 0.000 0.000 0.769 0.790 pw_poisson_solve 116 10.3 0.490 0.500 0.749 0.749 qs_ot_get_derivative_taylor 56 13.0 0.002 0.003 0.693 0.726 calculate_dm_sparse 116 9.5 0.001 0.001 0.682 0.705 qs_create_task_list 11 7.9 0.000 0.000 0.642 0.647 generate_qs_task_list 11 8.9 0.357 0.389 0.642 0.647 mp_sum_l 10230 13.5 0.346 0.601 0.346 0.601 build_kinetic_matrix 22 6.9 0.532 0.578 0.546 0.592 build_overlap_matrix 22 6.9 0.521 0.572 0.537 0.589 multiply_cannon_metrocomm1 8600 14.4 0.011 0.013 0.339 0.585 calculate_rho_core 11 7.9 0.021 0.023 0.507 0.569 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.567 0.569 dbcsr_make_dense_low 7309 15.5 0.044 0.045 0.520 0.565 build_core_ppnl_forces 11 5.9 0.491 0.545 0.491 0.545 dbcsr_make_images_dense 3718 14.7 0.034 0.036 0.487 0.533 rs_grid_zero 602 10.7 0.473 0.502 0.473 0.502 make_dense_data 7309 16.5 0.387 0.428 0.453 0.497 make_images_pack 4300 15.4 0.471 0.481 0.483 0.493 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.471 0.486 pw_copy 928 12.7 0.466 0.480 0.466 0.480 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.468 0.472 rs_pw_transfer_PW2RS_50 116 14.3 0.197 0.204 0.408 0.468 mp_allgather_i34 2150 14.4 0.203 0.394 0.203 0.394 dbcsr_complete_redistribute 329 12.2 0.134 0.137 0.356 0.392 calculate_ecore_overlap 22 5.9 0.001 0.001 0.225 0.391 tree_to_linear_d 1052 14.6 0.310 0.364 0.310 0.364 qs_ot_p2m_diag 50 11.0 0.014 0.015 0.356 0.358 dbcsr_dot_sd 1166 11.9 0.152 0.159 0.245 0.354 copy_dbcsr_to_fm 153 11.3 0.003 0.004 0.298 0.334 cp_fm_cholesky_invert 11 10.9 0.300 0.329 0.300 0.329 distribute_tasks 11 9.9 0.072 0.075 0.285 0.320 dbcsr_create_new 30599 14.9 0.170 0.181 0.294 0.307 dbcsr_data_copy_aa2 2694 15.1 0.239 0.305 0.239 0.305 rs_pw_transfer_RS2PW_50 116 11.6 0.150 0.155 0.290 0.304 make_images_sizes 4300 15.4 0.005 0.006 0.205 0.279 mp_alltoall_i44 4300 16.4 0.200 0.274 0.200 0.274 pw_axpy 580 10.6 0.249 0.254 0.249 0.254 copy_fm_to_dbcsr 176 11.2 0.001 0.002 0.222 0.250 cp_dbcsr_syevd 50 12.0 0.004 0.005 0.212 0.213 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.191 0.203 make_basis_sm 11 9.8 0.000 0.000 0.196 0.200 ot_scf_init 11 7.9 0.001 0.001 0.185 0.191 cp_fm_cholesky_decompose 22 10.9 0.182 0.190 0.182 0.190 fft_wrap_pw1pw2_20 232 14.0 0.017 0.018 0.168 0.188 dbcsr_copy 2125 11.8 0.134 0.141 0.177 0.187 reorthogonalize_vectors 10 9.0 0.000 0.000 0.178 0.182 cp_fm_diag_elpa 50 13.0 0.000 0.000 0.176 0.177 cp_fm_diag_elpa_base 50 14.0 0.169 0.171 0.175 0.177 arnoldi_extremal 116 11.4 0.001 0.001 0.161 0.169 arnoldi_normal_ev 116 12.4 0.003 0.003 0.160 0.167 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 0.157 0.163 mp_alltoall_i22 621 13.8 0.088 0.161 0.088 0.161 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.132 0.157 dbcsr_make_dense 1732 13.9 0.010 0.010 0.145 0.149 load_balance_distributed 11 10.9 0.000 0.000 0.114 0.148 integrate_v_core_rspace 11 7.9 0.012 0.014 0.139 0.145 dbcsr_special_finalize 6450 15.4 0.017 0.019 0.135 0.144 compute_load_list 22 11.9 0.062 0.065 0.110 0.143 dbcsr_add_d 1679 12.8 0.002 0.002 0.140 0.141 dbcsr_add_anytype 1679 13.8 0.054 0.056 0.138 0.139 build_core_ppnl 11 7.9 0.119 0.137 0.119 0.137 get_current_loads 110 11.7 0.042 0.045 0.093 0.128 dbcsr_make_undense 1732 13.9 0.078 0.081 0.119 0.125 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.121 0.124 calculate_w_matrix_ot 11 6.9 0.001 0.001 0.121 0.123 cp_fm_upper_to_full 72 14.2 0.094 0.120 0.094 0.120 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.119 0.120 dbcsr_destroy 29584 14.1 0.055 0.059 0.115 0.120 calculate_ptrace_kp 232 9.3 0.001 0.001 0.118 0.119 dbcsr_desymmetrize_deep 153 12.3 0.024 0.026 0.078 0.114 build_subspace 116 13.4 0.006 0.007 0.108 0.108 qs_init_subsys 1 2.0 0.001 0.001 0.108 0.108 qs_env_setup 1 3.0 0.000 0.000 0.101 0.103 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.101 0.102 pw_env_rebuild 1 5.0 0.000 0.000 0.101 0.102 dbcsr_data_release 152404 16.1 0.082 0.087 0.093 0.098 cp_gemm 81 9.0 0.000 0.000 0.093 0.096 cp_gemm_fm_gemm 81 10.0 0.000 0.000 0.093 0.095 cp_fm_gemm 81 11.0 0.093 0.095 0.093 0.095 dbcsr_iterator_start 32884 15.9 0.079 0.081 0.092 0.095 dbcsr_make_untransposed_blocks 2581 13.3 0.074 0.085 0.084 0.094 dbcsr_matrix_vector_mult 1666 14.0 0.011 0.012 0.090 0.093 dbcsr_make_index_exist 30599 15.9 0.077 0.081 0.085 0.089 quick_finalize 6249 16.5 0.029 0.032 0.080 0.088 mp_alltoall_l 121 12.6 0.050 0.087 0.050 0.087 setup_buffer_matrices 4300 14.4 0.016 0.017 0.081 0.085 dbcsr_data_new 82672 15.7 0.061 0.065 0.079 0.084 rs_pw_transfer_RS2PW_20 116 11.6 0.035 0.037 0.075 0.083 rs_pw_transfer_PW2RS_20 116 14.3 0.039 0.041 0.076 0.082 pw_zero 116 10.6 0.073 0.080 0.073 0.080 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.075 0.077 pw_grid_setup 4 6.0 0.000 0.000 0.074 0.074 pw_grid_setup_internal 4 7.0 0.001 0.001 0.073 0.073 multiply_cannon_metrocomm4 6450 14.4 0.026 0.028 0.062 0.072 calculate_first_density_matrix 1 7.0 0.000 0.000 0.070 0.071 mp_isend_dv 18259 15.7 0.057 0.067 0.057 0.067 dbcsr_sort_indices 13314 16.4 0.058 0.066 0.058 0.066 dbcsr_add_wm_from_matrix 431 12.9 0.003 0.003 0.062 0.066 dbcsr_new_transposed 933 13.3 0.012 0.013 0.055 0.063 dbcsr_mm_multrec_init 2150 14.4 0.004 0.005 0.059 0.063 mp_sum_dm 460 4.9 0.047 0.062 0.047 0.062 merge_index 4499 15.7 0.061 0.062 0.061 0.062 dbcsr_fill_wm_from_matrix 431 13.9 0.056 0.060 0.058 0.062 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.033 0.034 0.058 0.060 dbcsr_iterator_stop 32884 15.9 0.051 0.052 0.058 0.059 mp_bcast_b 1781 13.7 0.036 0.059 0.036 0.059 dbcsr_mm_csr_init 2150 15.4 0.037 0.040 0.055 0.058 mp_isendrecv_dv 4872 14.0 0.039 0.057 0.039 0.057 dbcsr_set 4138 14.9 0.004 0.005 0.055 0.057 pw_grid_sort 4 8.0 0.031 0.038 0.043 0.054 dbcsr_zero 4236 15.8 0.052 0.053 0.052 0.053 create_local_tasks 11 10.9 0.035 0.036 0.050 0.051 md_write_output 11 3.9 0.006 0.041 0.008 0.048 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.043 0.048 setup_rec_index_2d 4300 14.4 0.046 0.048 0.046 0.048 external_control 115 7.1 0.001 0.001 0.028 0.048 md_output 10 3.0 0.000 0.000 0.008 0.047 fft_wrap_pw1pw2_10 232 14.0 0.005 0.005 0.043 0.046 create_qs_kind_set 1 2.0 0.000 0.000 0.043 0.046 read_qs_kind 2 3.0 0.015 0.021 0.043 0.046 update_particle_set 20 4.0 0.000 0.000 0.038 0.043 copy_fm_to_dbcsr_bc 176 12.2 0.020 0.023 0.035 0.040 dbcsr_reserve_blocks 728 14.3 0.031 0.033 0.035 0.037 multiply_cannon_metrocomm2 4300 14.4 0.013 0.015 0.034 0.037 dbcsr_merge_single_wm 836 14.5 0.010 0.011 0.035 0.036 mp_sum_dv 6489 15.2 0.032 0.034 0.032 0.034 dbcsr_redistribute 139 14.6 0.006 0.007 0.024 0.034 dbcsr_col_vec_to_rep_row 1666 15.0 0.007 0.008 0.027 0.033 parser_read_line 2733 4.0 0.002 0.002 0.028 0.031 dbcsr_make_dists_dense 1859 13.7 0.023 0.024 0.029 0.030 mp_isend_iv 22059 15.8 0.027 0.030 0.027 0.030 arnoldi_init 116 13.4 0.002 0.002 0.021 0.029 dbcsr_make_index_list 6450 14.4 0.027 0.029 0.027 0.029 parser_read_line_low 5 5.0 0.005 0.016 0.027 0.029 dbcsr_work_create 11564 14.7 0.019 0.021 0.027 0.029 dbcsr_switch_data_area 16920 16.4 0.015 0.015 0.028 0.029 copy_dbcsr_to_fm_bc 153 12.3 0.027 0.028 0.027 0.029 rs_pw_transfer_PW2RS_10 116 14.3 0.011 0.011 0.024 0.028 broadcast_input_information 5 6.0 0.000 0.000 0.022 0.026 load_balance_replicated 11 10.9 0.004 0.005 0.025 0.026 pw_scale 116 10.3 0.021 0.024 0.021 0.024 mp_sum_iv 262 11.4 0.014 0.024 0.014 0.024 mp_sum_b 3751 13.7 0.023 0.024 0.023 0.024 cp_fm_create 225 11.7 0.022 0.024 0.022 0.024 dbcsr_sort_data 836 15.5 0.021 0.023 0.021 0.023 rs_pw_transfer_RS2PW_10 116 11.6 0.010 0.011 0.020 0.022 dbcsr_copy_into_existing 22 7.9 0.020 0.021 0.020 0.021 mp_allocate_d 22825 17.3 0.019 0.021 0.019 0.021 compute_max_radius 1 6.0 0.020 0.021 0.020 0.021 dbcsr_work_destroy_all 11564 15.7 0.015 0.016 0.019 0.020 mp_bcast_i 105 3.0 0.014 0.020 0.014 0.020 pw_grid_remap 4 8.0 0.002 0.002 0.014 0.019 mp_irecv_dv 18766 15.7 0.016 0.019 0.016 0.019 mp_sum_im3 4 9.0 0.012 0.017 0.012 0.017 dbcsr_distribution_new 11787 14.0 0.016 0.017 0.016 0.017 sort_shells 4 9.0 0.012 0.016 0.012 0.016 compute_evals 116 13.4 0.015 0.016 0.015 0.016 fill_hash_tables 2150 16.4 0.014 0.015 0.014 0.015 mp_deallocate_d 22825 17.2 0.014 0.015 0.014 0.015 mp_cart_create 158 13.2 0.011 0.014 0.011 0.014 mp_irecv_iv 22070 15.8 0.011 0.014 0.011 0.014 dbcsr_mm_multrec_finalize 2150 15.4 0.011 0.012 0.012 0.014 build_neighbor_lists_sab_all 11 7.9 0.013 0.014 0.013 0.014 pw_grid_assign 4 8.0 0.011 0.014 0.013 0.014 dbcsr_reserve_all_blocks 640 14.1 0.002 0.002 0.012 0.014 dbcsr_iterator_seek 32884 16.9 0.013 0.014 0.013 0.014 mp_bcast_dv 1666 16.0 0.008 0.013 0.008 0.013 mp_alltoall_i11v 1557 13.9 0.011 0.013 0.011 0.013 build_neighbor_lists_sac_ppl 11 7.9 0.012 0.013 0.012 0.013 mp_deallocate_i 27382 16.6 0.012 0.012 0.012 0.012 build_neighbor_lists_sab_orb 11 7.9 0.011 0.012 0.011 0.012 cp_fm_triangular_multiply 11 10.8 0.008 0.012 0.008 0.012 cp_fm_release 230 11.4 0.008 0.012 0.008 0.012 cp_dbcsr_cholesky_decompose 11 12.9 0.004 0.004 0.011 0.012 dbcsr_matrix_vector_mult_local 1666 15.0 0.007 0.007 0.010 0.011 create_fast_row_vec_access 1666 15.0 0.001 0.002 0.010 0.011 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.010 0.011 qs_rho_rebuild 11 8.9 0.000 0.000 0.010 0.011 mp_bcast_am 5 7.0 0.006 0.008 0.008 0.011 create_fast_col_vec_access 1666 15.0 0.001 0.002 0.010 0.010 dbcsr_make_dbcsr_index 13479 16.4 0.010 0.010 0.010 0.010 mp_allocate_i 27382 16.9 0.009 0.010 0.009 0.010 mp_alltoall_l11v 11 11.9 0.008 0.010 0.008 0.010 Gram_Schmidt_ortho_d 1550 14.0 0.002 0.004 0.007 0.010 make_full_kinetic 11 9.9 0.000 0.000 0.009 0.010 create_fast_row_vec_access_d 1666 16.0 0.005 0.006 0.009 0.010 dbcsr_get_data_size_used 5114 14.7 0.009 0.009 0.009 0.009 create_fast_col_vec_access_d 1666 16.0 0.005 0.005 0.008 0.009 dbcsr_cholesky_invert 11 12.9 0.004 0.004 0.009 0.009 dbcsr_scale_anytype 1901 14.8 0.004 0.005 0.006 0.008 dbcsr_scale_d 222 13.5 0.000 0.001 0.006 0.007 DGKS_ortho_d 1550 14.0 0.002 0.003 0.005 0.007 build_neighbor_lists_sap_ppnl 11 7.9 0.006 0.007 0.006 0.007 write_trajectory 44 4.9 0.001 0.002 0.002 0.007 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.006 0.007 mp_max_l 22 1.8 0.006 0.007 0.006 0.007 mp_comm_dup 8 6.5 0.005 0.007 0.005 0.007 wfs_update 11 5.9 0.000 0.000 0.006 0.006 mp_environ_l 1603 14.2 0.005 0.006 0.005 0.006 dbcsr_scale_by_vector_anytype 205 11.2 0.005 0.005 0.006 0.006 dbcsr_gershgorin_norm 46 11.0 0.000 0.000 0.006 0.006 get_fft_scratch 1172 15.6 0.005 0.006 0.005 0.006 mp_maxloc_dv 1109 1.0 0.006 0.006 0.006 0.006 mp_bcast_av 554 1.0 0.003 0.003 0.005 0.006 optimize_load_list 11 11.9 0.000 0.000 0.004 0.006 transpose_index_local 933 14.3 0.003 0.003 0.005 0.005 dbcsr_index_prune_deleted 5577 15.7 0.005 0.005 0.005 0.005 mp_cart_sub 308 13.3 0.005 0.005 0.005 0.005 write_particle_coordinates 11 5.9 0.001 0.005 0.001 0.005 dbcsr_make_index_local_row 6450 14.4 0.004 0.005 0.005 0.005 mp_isend_dm3 1016 13.7 0.005 0.005 0.005 0.005 mp_irecv_dm3 1016 13.7 0.004 0.005 0.004 0.005 mp_environ_c 1171 15.6 0.004 0.005 0.004 0.005 mp_rank_compare 1171 15.6 0.004 0.004 0.004 0.004 pw_pool_create_pw 2356 11.8 0.003 0.004 0.004 0.004 dbcsr_get_local_rows 3882 14.1 0.004 0.004 0.004 0.004 dbcsr_mm_sched_init 2150 16.4 0.003 0.004 0.003 0.004 dbcsr_get_local_cols 3882 14.1 0.004 0.004 0.004 0.004 mp_comm_compare 1174 15.6 0.004 0.004 0.004 0.004 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.004 0.004 mp_bcast_i3 11 12.9 0.003 0.004 0.003 0.004 pw_pool_give_back_pw 2795 12.0 0.004 0.004 0.004 0.004 topology_control 1 2.0 0.000 0.001 0.003 0.004 dbcsr_mempool_clear 446 13.4 0.002 0.002 0.003 0.004 dbcsr_hadamard_product 98 13.0 0.002 0.002 0.003 0.004 scf_post_calculation_gpw 11 5.9 0.000 0.001 0.003 0.003 scf_c_write_parameters 1 3.0 0.000 0.003 0.000 0.003 write_qs_control 1 3.0 0.002 0.003 0.002 0.003 write_restart 10 4.0 0.001 0.002 0.002 0.003 cp_fm_init_random 1 8.0 0.003 0.003 0.003 0.003 buffer_matrices_ensure_size 4300 14.4 0.003 0.003 0.003 0.003 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.003 0.003 qs_scf_loop_print 105 7.5 0.003 0.003 0.003 0.003 mp_sum_root_iv 11 12.9 0.001 0.003 0.001 0.003 mp_bcast_iv 25 4.2 0.002 0.003 0.002 0.003 create_replicated_col_vec_from 116 13.4 0.000 0.001 0.002 0.003 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.002 0.003 read_qs_section 1 3.0 0.002 0.003 0.002 0.003 write_mo_set_to_restart 105 7.5 0.002 0.002 0.002 0.002 cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.002 write_available_results 11 6.9 0.000 0.000 0.002 0.002 create_replicated_row_vec_from 116 13.4 0.000 0.000 0.002 0.002 mp_allgather_l 121 12.6 0.002 0.002 0.002 0.002 mp_max_i 376 1.6 0.002 0.002 0.002 0.002 mp_bcast_im 117 14.3 0.002 0.002 0.002 0.002 dbcsr_mm_sched_finalize 2150 16.4 0.002 0.002 0.002 0.002 pw_poisson_rebuild 116 11.3 0.001 0.002 0.001 0.002 cp_fm_to_fm_matrix 21 7.9 0.001 0.002 0.001 0.002 connectivity_control 1 3.0 0.000 0.000 0.002 0.002 calculate_atom 2 9.0 0.000 0.000 0.001 0.002 dbcsr_get_global_row_map 2150 13.4 0.001 0.002 0.001 0.002 calculate_atom_restricted 2 10.0 0.001 0.001 0.001 0.002 build_neighbor_lists_sab_core 11 7.9 0.001 0.002 0.001 0.002 write_mo_free_results 11 7.9 0.001 0.001 0.001 0.001 dbcsr_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 ot_scf_read_input 11 7.9 0.000 0.000 0.001 0.001 mp_comm_free 472 13.0 0.001 0.001 0.001 0.001 topology_generate_bond 1 4.0 0.000 0.000 0.001 0.001 pw_grid_distribute 4 8.0 0.001 0.001 0.001 0.001 rs_grid_create_descriptor 4 6.0 0.000 0.000 0.001 0.001 cp_fm_scale_and_add 24 9.0 0.001 0.001 0.001 0.001 coordinate_control 1 3.0 0.000 0.000 0.001 0.001 qs_scf_print_scf_summary 11 7.9 0.000 0.001 0.000 0.001 coordinate_control_READ_COORDI 1 4.0 0.000 0.000 0.001 0.001 mp_sync 4 7.0 0.001 0.001 0.001 0.001 read_atoms_input 1 5.0 0.001 0.001 0.001 0.001 update_input 1 5.0 0.000 0.000 0.001 0.001 ot_readwrite_input 11 8.9 0.000 0.001 0.000 0.001 rot_ana 1 3.0 0.000 0.000 0.001 0.001 pw_create 373 12.8 0.001 0.001 0.001 0.001 qs_efield_berry_phase 116 10.3 0.001 0.001 0.001 0.001 topology_generate_bond_3 1 5.0 0.000 0.000 0.001 0.001 dbcsr_mm_hostdrv_init 2150 17.4 0.001 0.001 0.001 0.001 write_mo_dependent_results 11 7.9 0.001 0.001 0.001 0.001 build_fist_neighbor_lists 1 6.0 0.000 0.000 0.001 0.001 restraint_control 11 3.9 0.000 0.000 0.001 0.001 qs_efield_local_operator 116 10.3 0.001 0.001 0.001 0.001 init_cube_info 4 6.0 0.001 0.001 0.001 0.001 update_subsys 1 6.0 0.000 0.000 0.001 0.001 build_neighbor_lists 1 7.0 0.001 0.001 0.001 0.001 topology_connectivity_pack 1 3.0 0.000 0.000 0.000 0.001 dump_info_core_hamiltonian 22 6.9 0.001 0.001 0.001 0.001 release_fast_vec_access 3332 15.0 0.001 0.001 0.001 0.001 diamat_all 1 4.0 0.001 0.001 0.001 0.001 section_coord_val_set 1 7.0 0.001 0.001 0.001 0.001 fft3d_s 1 2.0 0.000 0.000 0.000 0.001 calculate_atom_vxc_lda 10 11.0 0.000 0.000 0.000 0.000 set_mo_occupation_1 117 9.4 0.000 0.000 0.000 0.000 mp_sum_i 12 4.6 0.000 0.000 0.000 0.000 fix_atom_control 11 3.9 0.000 0.000 0.000 0.000 qs_ks_did_change 127 7.7 0.000 0.000 0.000 0.000 mp_sum_im 5 6.8 0.000 0.000 0.000 0.000 atom_int_setup 2 9.0 0.000 0.000 0.000 0.000 create_local_fixd_list 11 4.9 0.000 0.000 0.000 0.000 update_motion 1 6.0 0.000 0.000 0.000 0.000 init_qs_kind_set 1 3.0 0.000 0.000 0.000 0.000 qs_energies_properties 11 5.9 0.000 0.000 0.000 0.000 init_qs_kind 2 4.0 0.000 0.000 0.000 0.000 temperature_control 10 3.0 0.000 0.000 0.000 0.000 write_structure_data 12 4.8 0.000 0.000 0.000 0.000 mp_sum_lv 20 3.2 0.000 0.000 0.000 0.000 dbcsr_filter_anytype 160 9.6 0.000 0.000 0.000 0.000 qs_scf_post_ps_implicit 11 8.9 0.000 0.000 0.000 0.000 topology_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000 init_interaction_radii 1 3.0 0.000 0.000 0.000 0.000 init_orb_basis_set 2 5.0 0.000 0.000 0.000 0.000 qs_scf_ensure_mos 11 5.9 0.000 0.000 0.000 0.000 qs_scf_post_charges 11 6.9 0.000 0.000 0.000 0.000 mp_sum_partial_im 11 12.9 0.000 0.000 0.000 0.000 topology_connectivity_pack_2 1 4.0 0.000 0.000 0.000 0.000 calculate_ecore_self 22 5.9 0.000 0.000 0.000 0.000 qs_scf_post_transport 11 8.9 0.000 0.000 0.000 0.000 init_cphi_and_sphi 2 6.0 0.000 0.000 0.000 0.000 connectivity_control_check_ele 1 4.0 0.000 0.000 0.000 0.000 setup_velocities 1 3.0 0.000 0.000 0.000 0.000 cp_fm_redistribute_start 50 14.0 0.000 0.000 0.000 0.000 initialize_velocities 1 4.0 0.000 0.000 0.000 0.000 mpools_rebuild_fm_pools 1 4.0 0.000 0.000 0.000 0.000 atom2d_build 11 7.9 0.000 0.000 0.000 0.000 transport_current 11 9.9 0.000 0.000 0.000 0.000 create_grid_atom 2 9.0 0.000 0.000 0.000 0.000 rs_grid_create *** WARNING in input/input_keyword_types.F:288 :: keyword XC_FUNCTIONALS *** *** assumed undefined type by default *** SIRIUS 6.3.0, git hash: 5d8320d5e3def38771a2d4b31fadb8b31e6e4d47 15 8.9 0.000 0.000 0.000 0.000 create_destination_list 11 11.9 0.000 0.000 0.000 0.000 distribute_molecules_1d 1 3.0 0.000 0.000 0.000 0.000 topology_connectivity_pack_1 1 4.0 0.000 0.000 0.000 0.000 mp_max_r 1 2.0 0.000 0.000 0.000 0.000 topology_coordinate_pack 1 3.0 0.000 0.000 0.000 0.000 comvel_control 10 3.0 0.000 0.000 0.000 0.000 atom_ppint_setup 2 9.0 0.000 0.000 0.000 0.000 ------------------------------------------------------------------------------- The number of warnings for this run is : 3 ------------------------------------------------------------------------------- Running env OMP_NUM_THREADS=2 mpiexec -np 4 ../../../exe/local/cp2k.psmp -i H2O-32.inp -o H2O-32-psmp-4x2.out Final total energy: -550.50556087855716 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.015 110.767 110.773 qs_mol_dyn_low 1 2.0 0.005 0.005 110.574 110.581 qs_forces 11 3.9 0.002 0.002 110.521 110.526 qs_energies 11 4.9 0.001 0.001 102.252 102.258 scf_env_do_scf 11 5.9 0.001 0.001 93.319 93.324 scf_env_do_scf_inner_loop 105 6.5 0.009 0.016 87.956 87.961 velocity_verlet 10 3.0 0.001 0.002 63.703 63.717 qs_rho_update_rho 116 7.6 0.001 0.001 51.840 51.863 calculate_rho_elec 116 8.6 42.572 43.848 51.839 51.862 rebuild_ks_matrix 116 8.3 0.001 0.001 41.519 41.532 qs_ks_build_kohn_sham_matrix 116 9.3 0.023 0.024 41.518 41.531 qs_ks_update_qs_env 116 7.6 0.001 0.001 36.979 36.990 sum_up_and_integrate 116 10.3 0.095 0.099 31.892 34.302 integrate_v_rspace 116 11.3 26.701 29.108 31.797 34.206 dbcsr_multiply_generic 2150 12.4 0.125 0.131 11.414 13.240 pw_transfer 1403 11.6 0.114 0.127 11.730 11.871 fft_wrap_pw1pw2 1171 12.6 0.014 0.015 11.416 11.555 density_rs2pw 116 9.6 0.010 0.011 8.932 10.979 fft_wrap_pw1pw2_140 475 13.2 0.663 0.694 9.956 10.395 fft3d_ps 1171 14.6 5.217 5.550 8.484 8.793 qs_scf_new_mos 105 7.5 0.001 0.001 7.836 7.848 qs_scf_loop_do_ot 105 8.5 0.001 0.001 7.835 7.847 ot_scf_mini 105 9.5 0.003 0.004 7.182 7.185 rs_pw_transfer 950 11.9 0.017 0.019 5.045 6.935 mp_waitall_1 71650 16.4 4.233 5.960 4.233 5.960 init_scf_run 11 5.9 0.000 0.001 5.671 5.671 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.671 5.671 init_scf_loop 11 6.9 0.000 0.001 5.343 5.344 wfi_extrapolate 11 7.9 0.001 0.001 5.095 5.096 potential_pw2rs 116 12.3 0.018 0.023 5.040 5.047 multiply_cannon 2150 13.4 0.259 0.286 4.529 4.997 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 4.736 4.739 rs_pw_transfer_RS2PW_140 127 11.5 0.877 0.898 2.864 4.738 ot_mini 105 10.5 0.001 0.001 4.413 4.429 mp_sum_l 10230 13.5 2.642 4.254 2.642 4.254 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.339 3.510 make_m2s 4300 13.4 0.063 0.067 3.204 3.436 multiply_cannon_multrec 4300 14.4 3.000 3.257 3.019 3.287 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 3.085 3.086 mp_alltoall_z22v 1171 16.6 2.000 2.982 2.000 2.982 make_images 4300 14.4 0.462 0.493 2.412 2.649 qs_ot_get_derivative 105 11.5 0.002 0.002 2.535 2.542 x_to_yz 580 16.1 0.717 0.740 1.658 2.019 yz_to_x 591 15.1 0.527 0.661 1.587 1.975 build_core_ppl_forces 11 5.9 1.826 1.898 1.826 1.898 qs_vxc_create 116 10.3 0.003 0.003 1.801 1.881 xc_vxc_pw_create 116 11.3 0.187 0.189 1.798 1.878 ot_diis_step 105 11.5 0.005 0.006 1.861 1.861 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 1.715 1.807 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 1.702 1.738 apply_single 116 13.6 0.001 0.001 1.701 1.737 fft_wrap_pw1pw2_50 232 14.0 0.062 0.065 1.155 1.509 xc_rho_set_and_dset_create 116 12.3 0.005 0.006 1.486 1.498 rs_pw_transfer_PW2RS_140 127 13.9 0.869 0.877 1.437 1.470 pw_gather_p 591 14.1 1.186 1.422 1.186 1.422 xc_functional_eval 116 13.3 1.392 1.412 1.392 1.412 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.272 1.388 prepare_preconditioner 11 7.9 0.000 0.000 1.336 1.340 make_preconditioner 11 8.9 0.000 0.000 1.336 1.340 make_images_data 4300 15.4 0.047 0.049 1.060 1.310 hybrid_alltoall_any 4453 16.3 0.242 0.481 0.972 1.245 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.080 1.172 pw_poisson_solve 116 10.3 0.830 0.863 1.110 1.110 mp_sum_d 4054 12.0 0.616 1.110 0.616 1.110 build_core_ppl 11 7.9 1.016 1.046 1.016 1.046 pw_scatter_p 580 15.2 0.986 1.023 0.986 1.023 qs_ot_get_p 116 10.4 0.002 0.003 0.984 0.996 mp_allgather_i34 2150 14.4 0.317 0.923 0.317 0.923 qs_ot_get_derivative_diag 49 12.0 0.002 0.003 0.911 0.917 dbcsr_make_dense_low 5450 15.5 0.036 0.038 0.722 0.886 make_dense_data 5450 16.5 0.584 0.717 0.668 0.829 build_kinetic_matrix 22 6.9 0.687 0.761 0.714 0.787 dbcsr_make_images_dense 3718 14.7 0.025 0.026 0.634 0.776 build_overlap_matrix 22 6.9 0.663 0.733 0.691 0.762 calculate_dm_sparse 116 9.5 0.001 0.001 0.742 0.751 qs_ot_get_derivative_taylor 56 13.0 0.002 0.003 0.738 0.742 qs_create_task_list 11 7.9 0.000 0.000 0.719 0.737 generate_qs_task_list 11 8.9 0.662 0.679 0.719 0.737 multiply_cannon_metrocomm1 4300 14.4 0.012 0.013 0.551 0.731 dbcsr_complete_redistribute 329 12.2 0.232 0.238 0.596 0.663 calculate_rho_core 11 7.9 0.042 0.044 0.533 0.631 build_core_ppnl_forces 11 5.9 0.531 0.627 0.531 0.627 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.574 0.575 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.549 0.561 pw_copy 928 12.7 0.535 0.547 0.535 0.547 cp_fm_cholesky_invert 11 10.9 0.444 0.501 0.444 0.501 make_images_sizes 4300 15.4 0.006 0.006 0.268 0.501 mp_alltoall_i44 4300 16.4 0.262 0.495 0.262 0.495 copy_fm_to_dbcsr 176 11.2 0.002 0.002 0.386 0.465 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.449 0.454 dbcsr_finalize 5303 13.6 0.067 0.073 0.417 0.452 make_images_pack 4300 15.4 0.372 0.419 0.385 0.434 copy_dbcsr_to_fm 153 11.3 0.003 0.004 0.419 0.431 dbcsr_dot_sd 1166 11.9 0.265 0.273 0.374 0.429 calculate_ecore_overlap 22 5.9 0.001 0.001 0.215 0.424 qs_ot_p2m_diag 50 11.0 0.026 0.027 0.380 0.384 dbcsr_create_new 24197 14.8 0.184 0.209 0.315 0.354 dbcsr_merge_all 4695 14.8 0.122 0.142 0.315 0.341 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.244 0.319 rs_pw_transfer_RS2PW_50 116 11.6 0.160 0.163 0.289 0.313 rs_pw_transfer_PW2RS_50 116 14.3 0.163 0.168 0.282 0.311 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.286 0.296 rs_grid_zero 475 9.6 0.265 0.287 0.265 0.287 fft_wrap_pw1pw2_20 232 14.0 0.017 0.018 0.227 0.264 pw_axpy 580 10.6 0.241 0.249 0.241 0.249 dbcsr_copy 1998 11.9 0.104 0.110 0.216 0.248 dbcsr_make_dense 1732 13.9 0.010 0.010 0.195 0.228 cp_dbcsr_syevd 50 12.0 0.005 0.006 0.227 0.227 cp_fm_cholesky_decompose 22 10.9 0.211 0.219 0.211 0.219 dbcsr_make_undense 1732 13.9 0.140 0.168 0.188 0.218 mp_alltoall_i22 621 13.8 0.143 0.215 0.143 0.215 build_core_ppnl 11 7.9 0.163 0.211 0.163 0.211 cp_fm_upper_to_full 72 14.2 0.140 0.205 0.140 0.205 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.194 0.196 calculate_ptrace_kp 232 9.3 0.001 0.001 0.194 0.196 arnoldi_extremal 116 11.4 0.002 0.002 0.183 0.194 dbcsr_add_d 1679 12.8 0.002 0.002 0.174 0.193 make_basis_sm 11 9.8 0.000 0.000 0.191 0.192 arnoldi_normal_ev 116 12.4 0.003 0.003 0.182 0.192 dbcsr_add_anytype 1679 13.8 0.068 0.073 0.172 0.190 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 0.183 0.185 cp_fm_diag_elpa 50 13.0 0.000 0.000 0.183 0.184 cp_fm_diag_elpa_base 50 14.0 0.176 0.179 0.182 0.184 ot_scf_init 11 7.9 0.001 0.001 0.172 0.176 reorthogonalize_vectors 10 9.0 0.000 0.000 0.172 0.173 multiply_cannon_metrocomm3 4300 14.4 0.009 0.010 0.113 0.169 integrate_v_core_rspace 11 7.9 0.022 0.024 0.140 0.144 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.140 0.141 calculate_w_matrix_ot 11 6.9 0.001 0.001 0.140 0.141 qs_init_subsys 1 2.0 0.001 0.001 0.139 0.139 dbcsr_special_finalize 4300 15.4 0.011 0.012 0.131 0.135 qs_env_setup 1 3.0 0.000 0.000 0.133 0.134 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.133 0.133 pw_env_rebuild 1 5.0 0.000 0.000 0.133 0.133 pw_zero 116 10.6 0.126 0.131 0.126 0.131 mp_alltoall_d11v 1863 14.0 0.126 0.128 0.126 0.128 build_subspace 116 13.4 0.007 0.007 0.125 0.125 quick_finalize 4592 16.4 0.048 0.054 0.120 0.124 dbcsr_make_index_exist 24197 15.8 0.095 0.109 0.100 0.115 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.062 0.066 0.108 0.115 dbcsr_make_untransposed_blocks 2581 13.3 0.092 0.102 0.103 0.114 dbcsr_iterator_start 31025 15.8 0.083 0.093 0.099 0.112 dbcsr_matrix_vector_mult 1666 14.0 0.012 0.013 0.106 0.110 pw_grid_setup 4 6.0 0.000 0.000 0.110 0.110 pw_grid_setup_internal 4 7.0 0.001 0.001 0.110 0.110 dbcsr_iterator_stop 31025 15.8 0.079 0.100 0.087 0.109 dbcsr_destroy 23182 14.0 0.050 0.056 0.099 0.109 dbcsr_copy_into_existing 22 7.9 0.083 0.108 0.083 0.109 dbcsr_desymmetrize_deep 153 12.3 0.041 0.043 0.095 0.102 dbcsr_data_copy_aa2 2404 15.2 0.097 0.099 0.097 0.099 dbcsr_data_release 135322 15.9 0.075 0.079 0.088 0.093 cp_gemm 81 9.0 0.000 0.000 0.087 0.088 cp_gemm_fm_gemm 81 10.0 0.000 0.000 0.087 0.088 dbcsr_add_wm_from_matrix 431 12.9 0.018 0.021 0.079 0.088 cp_fm_gemm 81 11.0 0.087 0.088 0.087 0.088 calculate_first_density_matrix 1 7.0 0.000 0.000 0.086 0.086 dbcsr_sort_indices 10595 16.4 0.079 0.082 0.079 0.082 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.078 0.081 setup_buffer_matrices 4300 14.4 0.013 0.014 0.074 0.080 dbcsr_data_new 74970 15.5 0.059 0.062 0.075 0.079 pw_grid_sort 4 8.0 0.056 0.057 0.078 0.078 fft_wrap_pw1pw2_10 232 14.0 0.005 0.006 0.064 0.078 dbcsr_new_transposed 933 13.3 0.014 0.016 0.066 0.073 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.069 0.071 dbcsr_set 4138 14.9 0.004 0.005 0.065 0.070 rs_pw_transfer_RS2PW_20 116 11.6 0.033 0.035 0.062 0.069 rs_pw_transfer_PW2RS_20 116 14.3 0.034 0.035 0.060 0.068 dbcsr_zero 4236 15.8 0.061 0.067 0.061 0.067 pw_scale 116 10.3 0.053 0.065 0.053 0.065 dbcsr_reserve_blocks 728 14.3 0.058 0.059 0.063 0.065 dbcsr_fill_wm_from_matrix 431 13.9 0.057 0.063 0.059 0.064 dbcsr_mm_multrec_init 2150 14.4 0.005 0.005 0.060 0.062 copy_fm_to_dbcsr_bc 176 12.2 0.029 0.035 0.053 0.060 distribute_tasks 11 9.9 0.057 0.059 0.057 0.059 setup_rec_index_2d 4300 14.4 0.055 0.058 0.055 0.058 tree_to_linear_d 925 14.8 0.053 0.058 0.053 0.058 dbcsr_mm_csr_init 2150 15.4 0.038 0.040 0.055 0.057 mp_sum_dm 460 4.9 0.037 0.050 0.037 0.050 md_write_output 11 3.9 0.010 0.040 0.012 0.045 mp_isend_dv 8578 16.1 0.036 0.044 0.036 0.044 md_output 10 3.0 0.000 0.000 0.013 0.044 copy_dbcsr_to_fm_bc 153 12.3 0.038 0.042 0.038 0.043 mp_sum_dv 6489 15.2 0.031 0.042 0.031 0.042 update_particle_set 20 4.0 0.000 0.000 0.031 0.041 dbcsr_redistribute 139 14.6 0.008 0.008 0.027 0.040 merge_index 4695 15.8 0.035 0.040 0.035 0.040 dbcsr_make_index_list 4300 14.4 0.034 0.038 0.034 0.038 arnoldi_init 116 13.4 0.002 0.002 0.024 0.037 dbcsr_make_dists_dense 1859 13.7 0.027 0.029 0.033 0.035 create_qs_kind_set 1 2.0 0.000 0.000 0.033 0.034 read_qs_kind 2 3.0 0.013 0.015 0.033 0.034 dbcsr_work_create 9287 14.6 0.020 0.022 0.029 0.031 dbcsr_work_destroy_all 9287 15.6 0.019 0.021 0.028 0.031 dbcsr_mm_multrec_finalize 2150 15.4 0.013 0.014 0.020 0.030 multiply_cannon_metrocomm2 2150 14.4 0.008 0.009 0.026 0.030 dbcsr_col_vec_to_rep_row 1666 15.0 0.008 0.009 0.028 0.029 build_neighbor_lists_sab_all 11 7.9 0.027 0.027 0.027 0.027 cp_fm_create 225 11.7 0.024 0.025 0.024 0.025 dbcsr_switch_data_area 13404 16.2 0.013 0.013 0.023 0.025 pw_grid_assign 4 8.0 0.021 0.023 0.023 0.024 multiply_cannon_metrocomm4 2150 14.4 0.007 0.007 0.021 0.023 build_neighbor_lists_sab_orb 11 7.9 0.021 0.022 0.021 0.022 sort_shells 4 9.0 0.021 0.021 0.021 0.021 parser_read_line 2733 4.0 0.001 0.002 0.020 0.021 dbcsr_reserve_all_blocks 640 14.1 0.002 0.002 0.019 0.021 compute_max_radius 1 6.0 0.020 0.021 0.020 0.021 rs_pw_transfer_RS2PW_10 116 11.6 0.009 0.010 0.017 0.020 parser_read_line_low 5 5.0 0.005 0.011 0.019 0.020 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.018 0.020 qs_rho_rebuild 11 8.9 0.000 0.000 0.018 0.020 mp_isend_iv 12856 16.0 0.018 0.019 0.018 0.019 mp_isendrecv_dv 2850 13.9 0.018 0.019 0.018 0.019 mp_cart_create 158 13.2 0.014 0.019 0.014 0.019 dbcsr_matrix_vector_mult_local 1666 15.0 0.012 0.015 0.016 0.019 dbcsr_iterator_seek 31025 16.8 0.016 0.018 0.016 0.018 rs_pw_transfer_PW2RS_10 116 14.3 0.009 0.009 0.016 0.018 mp_bcast_b 1781 13.7 0.010 0.017 0.010 0.017 mp_allocate_d 16408 17.3 0.016 0.017 0.016 0.017 dbcsr_distribution_new 11787 14.0 0.016 0.017 0.016 0.017 broadcast_input_information 5 6.0 0.000 0.000 0.014 0.017 dbcsr_mm_sched_finalize 2150 16.4 0.007 0.016 0.007 0.016 mp_sum_b 3751 13.7 0.016 0.016 0.016 0.016 mp_deallocate_d 16408 17.3 0.014 0.016 0.014 0.016 mp_irecv_iv 12856 16.0 0.009 0.016 0.009 0.016 compute_evals 116 13.4 0.015 0.015 0.015 0.015 mp_sum_iv 262 11.4 0.009 0.014 0.009 0.014 create_fast_row_vec_access 1666 15.0 0.002 0.002 0.013 0.014 dbcsr_scale_by_vector_anytype 205 11.2 0.011 0.013 0.012 0.014 create_fast_col_vec_access 1666 15.0 0.001 0.002 0.013 0.013 mp_alltoall_i11v 1557 13.9 0.011 0.013 0.011 0.013 cp_dbcsr_cholesky_decompose 11 12.9 0.004 0.004 0.012 0.013 fill_hash_tables 2150 16.4 0.012 0.013 0.012 0.013 create_fast_row_vec_access_d 1666 16.0 0.008 0.009 0.012 0.012 mp_deallocate_i 22154 16.7 0.011 0.012 0.011 0.012 build_neighbor_lists_sac_ppl 11 7.9 0.012 0.012 0.012 0.012 make_full_kinetic 11 9.9 0.000 0.000 0.011 0.012 create_fast_col_vec_access_d 1666 16.0 0.008 0.008 0.011 0.012 dbcsr_cholesky_invert 11 12.9 0.004 0.004 0.011 0.012 mp_bcast_i 105 3.0 0.008 0.011 0.008 0.011 mp_allocate_i 22154 16.9 0.010 0.011 0.010 0.011 dbcsr_make_index_local_row 4300 14.4 0.008 0.010 0.008 0.010 Gram_Schmidt_ortho_d 1550 14.0 0.002 0.004 0.007 0.009 dbcsr_get_data_size_used 4987 14.8 0.008 0.009 0.008 0.009 dbcsr_scale_anytype 1901 14.8 0.006 0.007 0.008 0.009 dbcsr_scale_d 222 13.5 0.001 0.001 0.008 0.009 build_neighbor_lists_sap_ppnl 11 7.9 0.007 0.009 0.007 0.009 cp_fm_triangular_multiply 11 10.8 0.008 0.009 0.008 0.009 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.007 0.008 dbcsr_make_dbcsr_index 11202 16.3 0.007 0.007 0.007 0.007 pw_grid_remap 4 8.0 0.004 0.004 0.006 0.007 DGKS_ortho_d 1550 14.0 0.002 0.003 0.006 0.007 wfs_update 11 5.9 0.000 0.000 0.007 0.007 transpose_index_local 933 14.3 0.003 0.003 0.007 0.007 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.005 0.007 mp_bcast_am 5 7.0 0.005 0.005 0.006 0.006 mp_irecv_dv 8836 16.1 0.005 0.006 0.005 0.006 mp_environ_l 1603 14.2 0.006 0.006 0.006 0.006 mp_max_l 22 1.8 0.004 0.006 0.004 0.006 cp_fm_init_random 1 8.0 0.006 0.006 0.006 0.006 external_control 115 7.1 0.001 0.001 0.003 0.006 dbcsr_hadamard_product 98 13.0 0.003 0.003 0.005 0.005 dbcsr_mm_sched_init 2150 16.4 0.004 0.004 0.004 0.005 get_fft_scratch 1172 15.6 0.005 0.005 0.005 0.005 mp_environ_c 1171 15.6 0.005 0.005 0.005 0.005 write_trajectory 44 4.9 0.001 0.001 0.002 0.005 mp_rank_compare 1171 15.6 0.004 0.005 0.004 0.005 mp_bcast_av 536 1.0 0.002 0.002 0.004 0.005 mp_comm_compare 1174 15.6 0.004 0.005 0.004 0.005 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.004 0.004 buffer_matrices_ensure_size 4300 14.4 0.003 0.004 0.003 0.004 pw_poisson_rebuild 116 11.3 0.004 0.004 0.004 0.004 mp_maxloc_dv 1073 1.0 0.004 0.004 0.004 0.004 mp_cart_sub 308 13.3 0.004 0.004 0.004 0.004 dbcsr_index_prune_deleted 3718 15.7 0.004 0.004 0.004 0.004 pw_pool_create_pw 2356 11.8 0.003 0.003 0.004 0.004 dbcsr_get_local_rows 3882 14.1 0.004 0.004 0.004 0.004 pw_pool_give_back_pw 2795 12.0 0.004 0.004 0.004 0.004 write_particle_coordinates 11 5.9 0.001 0.004 0.001 0.004 create_replicated_col_vec_from 116 13.4 0.000 0.001 0.003 0.004 mp_sum_im3 4 9.0 0.002 0.004 0.002 0.004 mp_bcast_dv 1666 16.0 0.003 0.004 0.003 0.004 dbcsr_gershgorin_norm 46 11.0 0.001 0.001 0.003 0.003 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.002 0.003 scf_post_calculation_gpw 11 5.9 0.000 0.001 0.003 0.003 dbcsr_get_local_cols 3882 14.1 0.003 0.003 0.003 0.003 create_replicated_row_vec_from 116 13.4 0.000 0.000 0.003 0.003 dbcsr_mempool_clear 446 13.4 0.001 0.001 0.003 0.003 write_restart 10 4.0 0.001 0.002 0.002 0.003 topology_control 1 2.0 0.000 0.000 0.002 0.003 qs_scf_loop_print 105 7.5 0.002 0.002 0.002 0.002 cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.002 cp_fm_to_fm_matrix 21 7.9 0.002 0.002 0.002 0.002 write_available_results 11 6.9 0.000 0.000 0.002 0.002 write_mo_set_to_restart 105 7.5 0.002 0.002 0.002 0.002 read_qs_section 1 3.0 0.002 0.002 0.002 0.002 scf_c_write_parameters 1 3.0 0.000 0.002 0.000 0.002 build_neighbor_lists_sab_core 11 7.9 0.002 0.002 0.002 0.002 cp_fm_scale_and_add 24 9.0 0.002 0.002 0.002 0.002 mp_comm_dup 8 6.5 0.001 0.002 0.001 0.002 write_qs_control 1 3.0 0.002 0.002 0.002 0.002 mp_max_i 384 1.6 0.001 0.002 0.001 0.002 mp_bcast_im 117 14.3 0.001 0.002 0.001 0.002 mp_bcast_iv 33 3.7 0.001 0.002 0.001 0.002 dbcsr_get_global_row_map 2150 13.4 0.001 0.002 0.001 0.002 calculate_atom 2 9.0 0.000 0.000 0.001 0.001 calculate_atom_restricted 2 10.0 0.001 0.001 0.001 0.001 release_fast_vec_access 3332 15.0 0.001 0.001 0.001 0.001 write_mo_free_results 11 7.9 0.001 0.001 0.001 0.001 dbcsr_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 mp_comm_free 472 13.0 0.001 0.001 0.001 0.001 ot_scf_read_input 11 7.9 0.000 0.000 0.001 0.001 connectivity_control 1 3.0 0.000 0.000 0.001 0.001 update_input 1 5.0 0.000 0.000 0.001 0.001 rs_grid_create_descriptor 4 6.0 0.000 0.000 0.001 0.001 ot_readwrite_input 11 8.9 0.000 0.001 0.000 0.001 update_subsys 1 6.0 0.000 0.000 0.001 0.001 qs_scf_print_scf_summary 11 7.9 0.000 0.001 0.000 0.001 mp_sync 4 7.0 0.001 0.001 0.001 0.001 dbcsr_mm_hostdrv_init 2150 17.4 0.001 0.001 0.001 0.001 qs_efield_berry_phase 116 10.3 0.001 0.001 0.001 0.001 pw_create 373 12.8 0.001 0.001 0.001 0.001 topology_generate_bond 1 4.0 0.000 0.000 0.001 0.001 section_coord_val_set 1 7.0 0.001 0.001 0.001 0.001 pw_grid_distribute 4 8.0 0.001 0.001 0.001 0.001 qs_efield_local_operator 116 10.3 0.001 0.001 0.001 0.001 restraint_control 11 3.9 0.000 0.000 0.001 0.001 write_mo_dependent_results 11 7.9 0.001 0.001 0.001 0.001 init_cube_info 4 6.0 0.001 0.001 0.001 0.001 coordinate_control 1 3.0 0.000 0.000 0.001 0.001 coordinate_control_READ_COORDI 1 4.0 0.000 0.000 0.001 0.001 read_atoms_input 1 5.0 0.001 0.001 0.001 0.001 dump_info_core_hamiltonian 22 6.9 0.001 0.001 0.001 0.001 rot_ana 1 3.0 0.000 0.000 0.001 0.001 topology_generate_bond_3 1 5.0 0.000 0.000 0.001 0.001 build_fist_neighbor_lists 1 6.0 0.000 0.000 0.001 *** WARNING in input/input_keyword_types.F:288 :: keyword XC_FUNCTIONALS *** *** assumed undefined type by default *** SIRIUS 6.3.0, git hash: 5d8320d5e3def38771a2d4b31fadb8b31e6e4d47 0.001 build_neighbor_lists 1 7.0 0.000 0.001 0.001 0.001 cp_fm_release 230 11.4 0.000 0.001 0.000 0.001 calculate_atom_vxc_lda 10 11.0 0.000 0.000 0.000 0.000 mp_sum_i 12 4.6 0.000 0.000 0.000 0.000 qs_ks_did_change 127 7.7 0.000 0.000 0.000 0.000 fix_atom_control 11 3.9 0.000 0.000 0.000 0.000 topology_connectivity_pack 1 3.0 0.000 0.000 0.000 0.000 diamat_all 1 4.0 0.000 0.000 0.000 0.000 set_mo_occupation_1 117 9.4 0.000 0.000 0.000 0.000 create_local_fixd_list 11 4.9 0.000 0.000 0.000 0.000 fft3d_s 1 2.0 0.000 0.000 0.000 0.000 mp_sum_im 5 6.8 0.000 0.000 0.000 0.000 cp_fm_scale 10 9.0 0.000 0.000 0.000 0.000 qs_scf_ensure_mos 11 5.9 0.000 0.000 0.000 0.000 qs_energies_properties 11 5.9 0.000 0.000 0.000 0.000 atom_int_setup 2 9.0 0.000 0.000 0.000 0.000 temperature_control 10 3.0 0.000 0.000 0.000 0.000 qs_scf_post_ps_implicit 11 8.9 0.000 0.000 0.000 0.000 write_structure_data 12 4.8 0.000 0.000 0.000 0.000 topology_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000 create_grid_atom 2 9.0 0.000 0.000 0.000 0.000 cp_fm_redistribute_start 50 14.0 0.000 0.000 0.000 0.000 qs_scf_post_charges 11 6.9 0.000 0.000 0.000 0.000 setup_velocities 1 3.0 0.000 0.000 0.000 0.000 init_qs_kind_set 1 3.0 0.000 0.000 0.000 0.000 init_qs_kind 2 4.0 0.000 0.000 0.000 0.000 calculate_ecore_self 22 5.9 0.000 0.000 0.000 0.000 qs_scf_post_transport 11 8.9 0.000 0.000 0.000 0.000 init_interaction_radii 1 3.0 0.000 0.000 0.000 0.000 initialize_velocities 1 4.0 0.000 0.000 0.000 0.000 init_orb_basis_set 2 5.0 0.000 0.000 0.000 0.000 mp_sum_lv 28 2.9 0.000 0.000 0.000 0.000 topology_connectivity_pack_2 1 4.0 0.000 0.000 0.000 0.000 transport_current 11 9.9 0.000 0.000 0.000 0.000 atom2d_build 11 7.9 0.000 0.000 0.000 0.000 dbcsr_filter_anytype 160 9.6 0.000 0.000 0.000 0.000 mp_max_r 1 2.0 0.000 0.000 0.000 0.000 ------------------------------------------------------------------------------- The number of warnings for this run is : 2 ------------------------------------------------------------------------------- Running env OMP_NUM_THREADS=4 mpiexec -np 2 ../../../exe/local/cp2k.psmp -i H2O-32.inp -o H2O-32-psmp-2x4.out Final total energy: -550.50556087855932 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.018 112.572 112.572 qs_mol_dyn_low 1 2.0 0.005 0.005 112.264 112.267 qs_forces 11 3.9 0.002 0.002 112.208 112.208 qs_energies 11 4.9 0.001 0.001 103.682 103.682 scf_env_do_scf 11 5.9 0.001 0.001 93.406 93.407 scf_env_do_scf_inner_loop 105 6.5 0.011 0.016 87.311 87.312 velocity_verlet 10 3.0 0.001 0.002 65.837 65.858 qs_rho_update_rho 116 7.6 0.001 0.001 51.973 51.974 calculate_rho_elec 116 8.6 42.770 43.623 51.972 51.973 rebuild_ks_matrix 116 8.3 0.001 0.001 39.813 39.816 qs_ks_build_kohn_sham_matrix 116 9.3 0.023 0.024 39.812 39.815 qs_ks_update_qs_env 116 7.6 0.001 0.002 35.573 35.573 sum_up_and_integrate 116 10.3 0.173 0.176 30.597 31.279 integrate_v_rspace 116 11.3 25.158 25.840 30.424 31.103 pw_transfer 1403 11.6 0.119 0.125 12.851 12.867 fft_wrap_pw1pw2 1171 12.6 0.014 0.015 12.522 12.541 fft_wrap_pw1pw2_140 475 13.2 0.741 0.771 11.115 11.127 dbcsr_multiply_generic 2150 12.4 0.134 0.140 9.944 10.638 density_rs2pw 116 9.6 0.010 0.010 9.039 9.887 fft3d_ps 1171 14.6 5.514 5.517 9.205 9.281 qs_scf_new_mos 105 7.5 0.001 0.001 8.367 8.369 qs_scf_loop_do_ot 105 8.5 0.001 0.001 8.366 8.367 ot_scf_mini 105 9.5 0.003 0.003 7.591 7.593 init_scf_loop 11 6.9 0.000 0.000 6.059 6.060 init_scf_run 11 5.9 0.001 0.001 5.789 5.789 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.788 5.788 wfi_extrapolate 11 7.9 0.001 0.001 5.209 5.210 potential_pw2rs 116 12.3 0.034 0.037 5.191 5.192 rs_pw_transfer 950 11.9 0.017 0.018 4.173 5.037 make_m2s 4300 13.4 0.073 0.075 4.619 4.629 ot_mini 105 10.5 0.001 0.001 4.624 4.627 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 4.583 4.584 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 4.248 4.249 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.925 3.926 multiply_cannon 2150 13.4 0.275 0.294 3.164 3.224 mp_waitall_1 61150 16.7 2.352 3.166 2.352 3.166 make_images 4300 14.4 0.664 0.682 3.110 3.130 rs_pw_transfer_RS2PW_140 127 11.5 1.004 1.037 2.241 3.124 qs_ot_get_derivative 105 11.5 0.002 0.002 2.919 2.922 mp_alltoall_z22v 1171 16.6 2.721 2.792 2.721 2.792 multiply_cannon_multrec 4300 14.4 2.396 2.429 2.422 2.445 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 2.142 2.154 prepare_preconditioner 11 7.9 0.000 0.000 2.150 2.154 make_preconditioner 11 8.9 0.000 0.000 2.150 2.154 qs_vxc_create 116 10.3 0.003 0.003 2.099 2.103 xc_vxc_pw_create 116 11.3 0.364 0.365 2.096 2.101 build_core_ppl_forces 11 5.9 1.993 2.015 1.993 2.015 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.956 1.961 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.851 1.920 x_to_yz 580 16.1 0.503 0.504 1.872 1.889 yz_to_x 591 15.1 0.445 0.453 1.798 1.859 pw_poisson_solve 116 10.3 1.570 1.585 1.835 1.835 xc_rho_set_and_dset_create 116 12.3 0.005 0.005 1.700 1.700 ot_diis_step 105 11.5 0.006 0.006 1.698 1.698 xc_functional_eval 116 13.3 1.524 1.526 1.524 1.526 dbcsr_make_dense_low 7309 15.5 0.050 0.051 1.466 1.510 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 1.468 1.478 apply_single 116 13.6 0.001 0.001 1.468 1.478 qs_create_task_list 11 7.9 0.000 0.000 1.427 1.440 generate_qs_task_list 11 8.9 1.304 1.316 1.427 1.440 make_dense_data 7309 16.5 1.182 1.213 1.391 1.436 mp_sum_l 10230 13.5 0.784 1.432 0.784 1.432 pw_gather_p 591 14.1 1.391 1.409 1.391 1.409 dbcsr_make_images_dense 3718 14.7 0.033 0.034 1.289 1.320 rs_pw_transfer_PW2RS_140 127 13.9 0.901 0.902 1.285 1.285 make_images_data 4300 15.4 0.049 0.051 1.279 1.281 hybrid_alltoall_any 4453 16.3 0.664 0.668 1.249 1.250 qs_ot_get_p 116 10.4 0.001 0.001 1.161 1.163 build_core_ppl 11 7.9 1.100 1.114 1.100 1.114 fft_wrap_pw1pw2_50 232 14.0 0.076 0.078 1.091 1.098 qs_ot_get_derivative_diag 49 12.0 0.003 0.003 1.078 1.080 pw_scatter_p 580 15.2 1.069 1.075 1.069 1.075 dbcsr_complete_redistribute 329 12.2 0.402 0.404 0.902 0.957 build_kinetic_matrix 22 6.9 0.833 0.842 0.888 0.897 build_overlap_matrix 22 6.9 0.826 0.833 0.883 0.890 calculate_dm_sparse 116 9.5 0.001 0.001 0.882 0.886 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.838 0.839 copy_dbcsr_to_fm 153 11.3 0.004 0.004 0.712 0.731 pw_copy 928 12.7 0.721 0.725 0.721 0.725 cp_fm_cholesky_invert 11 10.9 0.668 0.668 0.668 0.668 build_core_ppnl_forces 11 5.9 0.625 0.636 0.625 0.636 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.628 0.630 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.616 0.618 dbcsr_special_finalize 6450 15.4 0.019 0.021 0.611 0.616 dbcsr_finalize 5303 13.6 0.073 0.074 0.604 0.612 copy_fm_to_dbcsr 176 11.2 0.002 0.002 0.518 0.587 dbcsr_dot_sd 1166 11.9 0.497 0.499 0.539 0.550 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.495 0.512 calculate_rho_core 11 7.9 0.081 0.082 0.494 0.501 qs_ot_p2m_diag 50 11.0 0.047 0.047 0.476 0.478 dbcsr_merge_single_wm 836 14.5 0.030 0.030 0.474 0.476 dbcsr_merge_all 4695 14.8 0.169 0.175 0.466 0.475 dbcsr_create_new 30356 14.9 0.246 0.248 0.440 0.442 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.411 0.413 cp_fm_upper_to_full 72 14.2 0.339 0.410 0.339 0.410 dbcsr_copy 1998 11.9 0.118 0.119 0.390 0.390 dbcsr_sort_data 836 15.5 0.369 0.369 0.369 0.369 cp_fm_cholesky_decompose 22 10.9 0.351 0.366 0.351 0.366 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.286 0.359 dbcsr_make_dense 1732 13.9 0.010 0.010 0.336 0.347 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.342 0.344 calculate_ptrace_kp 232 9.3 0.001 0.001 0.341 0.343 make_images_pack 4300 15.4 0.284 0.287 0.297 0.300 rs_pw_transfer_RS2PW_50 116 11.6 0.195 0.195 0.268 0.286 dbcsr_make_undense 1732 13.9 0.215 0.217 0.275 0.279 cp_dbcsr_syevd 50 12.0 0.005 0.006 0.277 0.278 build_core_ppnl 11 7.9 0.276 0.278 0.276 0.278 dbcsr_iterator_stop 32884 15.9 0.178 0.260 0.188 0.271 pw_axpy 580 10.6 0.261 0.265 0.261 0.265 qs_init_subsys 1 2.0 0.001 0.001 0.251 0.251 fft_wrap_pw1pw2_20 232 14.0 0.019 0.019 0.241 0.250 dbcsr_copy_into_existing 22 7.9 0.247 0.249 0.248 0.250 qs_env_setup 1 3.0 0.000 0.000 0.245 0.247 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.245 0.247 pw_env_rebuild 1 5.0 0.000 0.000 0.245 0.246 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.001 0.232 0.233 mp_alltoall_d11v 1863 14.0 0.230 0.233 0.230 0.233 pw_zero 116 10.6 0.230 0.232 0.230 0.232 rs_pw_transfer_PW2RS_50 116 14.3 0.168 0.171 0.225 0.226 pw_grid_setup 4 6.0 0.000 0.000 0.222 0.222 pw_grid_setup_internal 4 7.0 0.002 0.002 0.222 0.222 cp_fm_diag_elpa 50 13.0 0.000 0.000 0.221 0.222 cp_fm_diag_elpa_base 50 14.0 0.206 0.207 0.220 0.221 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.126 0.126 0.214 0.214 dbcsr_add_d 1679 12.8 0.003 0.003 0.209 0.209 make_basis_sm 11 9.8 0.000 0.000 0.208 0.208 dbcsr_add_anytype 1679 13.8 0.082 0.085 0.207 0.207 arnoldi_extremal 116 11.4 0.002 0.002 0.193 0.194 arnoldi_normal_ev 116 12.4 0.003 0.003 0.191 0.192 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.189 0.189 calculate_w_matrix_ot 11 6.9 0.001 0.001 0.188 0.189 reorthogonalize_vectors 10 9.0 0.000 0.000 0.189 0.189 mp_sum_d 4054 12.0 0.161 0.174 0.161 0.174 ot_scf_init 11 7.9 0.001 0.001 0.170 0.174 pw_grid_sort 4 8.0 0.123 0.126 0.163 0.167 mp_alltoall_i22 621 13.8 0.098 0.166 0.098 0.166 dbcsr_desymmetrize_deep 153 12.3 0.068 0.069 0.164 0.165 dbcsr_data_copy_aa2 1313 15.0 0.153 0.159 0.153 0.159 dbcsr_make_index_exist 30356 15.9 0.148 0.150 0.157 0.158 dbcsr_sort_indices 12734 16.5 0.151 0.154 0.151 0.154 rs_grid_zero 475 9.6 0.152 0.152 0.152 0.152 integrate_v_core_rspace 11 7.9 0.042 0.044 0.150 0.151 dbcsr_iterator_start 32884 15.9 0.125 0.128 0.144 0.147 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.130 0.133 build_subspace 116 13.4 0.007 0.007 0.132 0.132 dbcsr_destroy 29341 14.1 0.067 0.067 0.129 0.129 distribute_tasks 11 9.9 0.123 0.124 0.123 0.124 dbcsr_reserve_blocks 728 14.3 0.111 0.112 0.121 0.121 dbcsr_make_untransposed_blocks 2581 13.3 0.105 0.107 0.117 0.120 quick_finalize 5906 16.6 0.059 0.060 0.114 0.117 pw_scale 116 10.3 0.112 0.116 0.112 0.116 dbcsr_data_release 165780 16.1 0.097 0.098 0.115 0.116 setup_buffer_matrices 4300 14.4 0.018 0.019 0.116 0.116 tree_to_linear_d 925 14.8 0.104 0.114 0.104 0.114 dbcsr_matrix_vector_mult 1666 14.0 0.013 0.014 0.112 0.114 cp_gemm 81 9.0 0.000 0.000 0.111 0.113 cp_gemm_fm_gemm 81 10.0 0.000 0.000 0.111 0.112 cp_fm_gemm 81 11.0 0.110 0.112 0.110 0.112 mp_allgather_i34 2150 14.4 0.095 0.110 0.095 0.110 make_images_sizes 4300 15.4 0.006 0.006 0.106 0.107 mp_alltoall_i44 4300 16.4 0.100 0.101 0.100 0.101 calculate_first_density_matrix 1 7.0 0.000 0.000 0.098 0.098 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.094 0.095 dbcsr_add_wm_from_matrix 431 12.9 0.025 0.026 0.093 0.094 dbcsr_data_new 96387 15.6 0.075 0.075 0.092 0.093 copy_fm_to_dbcsr_bc 176 12.2 0.041 0.045 0.081 0.085 dbcsr_new_transposed 933 13.3 0.020 0.020 0.079 0.082 setup_rec_index_2d 4300 14.4 0.080 0.081 0.080 0.081 dbcsr_set 4138 14.9 0.005 0.005 0.078 0.079 dbcsr_zero 4236 15.8 0.074 0.075 0.074 0.075 dbcsr_make_index_list 6450 14.4 0.071 0.072 0.071 0.072 fft_wrap_pw1pw2_10 232 14.0 0.006 0.006 0.061 0.067 dbcsr_fill_wm_from_matrix 431 13.9 0.062 0.064 0.064 0.066 dbcsr_mm_multrec_init 2150 14.4 0.005 0.005 0.062 0.064 copy_dbcsr_to_fm_bc 153 12.3 0.059 0.062 0.059 0.062 build_neighbor_lists_sab_all 11 7.9 0.060 0.062 0.060 0.062 dbcsr_mm_csr_init 2150 15.4 0.040 0.041 0.057 0.059 dbcsr_work_destroy_all 11437 15.7 0.038 0.038 0.058 0.058 multiply_cannon_metrocomm1 4300 14.4 0.010 0.010 0.056 0.058 rs_pw_transfer_RS2PW_20 116 11.6 0.042 0.042 0.055 0.056 rs_pw_transfer_PW2RS_20 116 14.3 0.039 0.039 0.053 0.053 mp_sum_dm 460 4.9 0.026 0.048 0.026 0.048 cp_fm_create 225 11.7 0.046 0.048 0.046 0.048 md_write_output 11 3.9 0.021 0.041 0.024 0.047 build_neighbor_lists_sab_orb 11 7.9 0.046 0.046 0.046 0.046 dbcsr_work_create 11437 14.8 0.031 0.032 0.045 0.046 md_output 10 3.0 0.000 0.000 0.024 0.046 pw_grid_assign 4 8.0 0.042 0.044 0.045 0.045 calculate_ecore_overlap 22 5.9 0.001 0.001 0.030 0.043 update_particle_set 20 4.0 0.000 0.000 0.021 0.042 sort_shells 4 9.0 0.040 0.041 0.040 0.041 dbcsr_mm_multrec_finalize 2150 15.4 0.011 0.012 0.027 0.038 dbcsr_make_dists_dense 1859 13.7 0.030 0.030 0.037 0.037 dbcsr_reserve_all_blocks 640 14.1 0.002 0.002 0.035 0.035 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.034 0.035 qs_rho_rebuild 11 8.9 0.000 0.000 0.034 0.035 merge_index 4695 15.8 0.032 0.033 0.032 0.033 create_qs_kind_set 1 2.0 0.000 0.000 0.032 0.033 read_qs_kind 2 3.0 0.012 0.013 0.032 0.033 dbcsr_col_vec_to_rep_row 1666 15.0 0.009 0.009 0.032 0.032 dbcsr_redistribute 139 14.6 0.013 0.014 0.029 0.032 dbcsr_mm_sched_finalize 2150 16.4 0.015 0.027 0.015 0.027 dbcsr_switch_data_area 16577 16.4 0.014 0.014 0.026 0.026 dbcsr_scale_by_vector_anytype 205 11.2 0.023 0.025 0.024 0.025 mp_sum_dv 6489 15.2 0.023 0.024 0.023 0.024 arnoldi_init 116 13.4 0.002 0.003 0.022 0.023 mp_irecv_iv 11758 16.2 0.022 0.023 0.022 0.023 parser_read_line 2733 4.0 0.001 0.001 0.020 0.022 mp_deallocate_d 22825 17.2 0.021 0.021 0.021 0.021 parser_read_line_low 5 5.0 0.007 0.012 0.019 0.021 dbcsr_matrix_vector_mult_local 1666 15.0 0.014 0.015 0.019 0.020 compute_max_radius 1 6.0 0.019 0.020 0.019 0.020 dbcsr_iterator_seek 32884 16.9 0.019 0.020 0.019 0.020 mp_allocate_d 22825 17.3 0.019 0.019 0.019 0.019 mp_bcast_b 1781 13.7 0.011 0.019 0.011 0.019 broadcast_input_information 5 6.0 0.000 0.000 0.013 0.019 multiply_cannon_metrocomm2 2150 14.4 0.009 0.010 0.017 0.019 external_control 115 7.1 0.001 0.001 0.010 0.018 create_fast_row_vec_access 1666 15.0 0.002 0.002 0.018 0.018 dbcsr_distribution_new 11787 14.0 0.017 0.017 0.017 0.017 mp_deallocate_i 33173 16.7 0.016 0.016 0.016 0.016 create_fast_row_vec_access_d 1666 16.0 0.012 0.012 0.016 0.016 rs_pw_transfer_RS2PW_10 116 11.6 0.010 0.011 0.015 0.016 mp_cart_create 158 13.2 0.010 0.015 0.010 0.015 create_fast_col_vec_access 1666 15.0 0.001 0.002 0.015 0.015 compute_evals 116 13.4 0.015 0.015 0.015 0.015 dbcsr_cholesky_invert 11 12.9 0.004 0.004 0.015 0.015 pw_grid_remap 4 8.0 0.007 0.007 0.011 0.014 cp_dbcsr_cholesky_decompose 11 12.9 0.004 0.004 0.014 0.014 mp_isend_iv 11758 16.2 0.014 0.014 0.014 0.014 create_fast_col_vec_access_d 1666 16.0 0.010 0.010 0.014 0.014 mp_bcast_i 105 3.0 0.007 0.014 0.007 0.014 mp_allocate_i 33173 16.9 0.013 0.014 0.013 0.014 rs_pw_transfer_PW2RS_10 116 14.3 0.009 0.010 0.013 0.014 fill_hash_tables 2150 16.4 0.014 0.014 0.014 0.014 mp_alltoall_i11v 1557 13.9 0.011 0.013 0.011 0.013 Gram_Schmidt_ortho_d 1550 14.0 0.004 0.004 0.011 0.013 build_neighbor_lists_sac_ppl 11 7.9 0.012 0.012 0.012 0.012 dbcsr_scale_anytype 1901 14.8 0.009 0.009 0.012 0.012 dbcsr_scale_d 222 13.5 0.000 0.001 0.012 0.012 dbcsr_make_index_local_row 6450 14.4 0.012 0.012 0.012 0.012 make_full_kinetic 11 9.9 0.000 0.000 0.012 0.012 cp_fm_init_random 1 8.0 0.011 0.011 0.011 0.011 mp_isend_dv 3202 15.9 0.011 0.011 0.011 0.011 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.009 0.010 mp_isendrecv_dv 950 13.9 0.010 0.010 0.010 0.010 mp_sum_b 3751 13.7 0.010 0.010 0.010 0.010 transpose_index_local 933 14.3 0.003 0.003 0.010 0.010 dbcsr_make_dbcsr_index 13352 16.4 0.009 0.009 0.009 0.009 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.009 0.009 build_neighbor_lists_sap_ppnl 11 7.9 0.009 0.009 0.009 0.009 dbcsr_get_data_size_used 4987 14.8 0.008 0.009 0.008 0.009 wfs_update 11 5.9 0.000 0.000 0.008 0.008 mp_sum_im3 4 9.0 0.004 0.008 0.004 0.008 dbcsr_hadamard_product 98 13.0 0.005 0.005 0.007 0.007 cp_fm_triangular_multiply 11 10.8 0.007 0.007 0.007 0.007 DGKS_ortho_d 1550 14.0 0.003 0.003 0.007 0.007 mp_sum_iv 262 11.4 0.006 0.007 0.006 0.007 pw_poisson_rebuild 116 11.3 0.006 0.006 0.006 0.006 write_trajectory 44 4.9 0.001 0.002 0.004 0.006 mp_bcast_am 5 7.0 0.004 0.006 0.006 0.006 dbcsr_index_prune_deleted 5577 15.7 0.006 0.006 0.006 0.006 mp_max_l 22 1.8 0.003 0.006 0.003 0.006 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.005 0.005 mp_environ_l 1603 14.2 0.005 0.005 0.005 0.005 get_fft_scratch 1172 15.6 0.005 0.005 0.005 0.005 mp_environ_c 1171 15.6 0.004 0.005 0.004 0.005 mp_rank_compare 1171 15.6 0.004 0.005 0.004 0.005 write_particle_coordinates 11 5.9 0.002 0.005 0.002 0.005 cp_fm_to_fm_matrix 21 7.9 0.004 0.004 0.004 0.004 dbcsr_get_local_rows 3882 14.1 0.004 0.004 0.004 0.004 pw_pool_create_pw 2356 11.8 0.003 0.003 0.004 0.004 create_replicated_row_vec_from 116 13.4 0.000 0.000 0.004 0.004 pw_pool_give_back_pw 2795 12.0 0.004 0.004 0.004 0.004 buffer_matrices_ensure_size 4300 14.4 0.004 0.004 0.004 0.004 mp_comm_compare 1174 15.6 0.004 0.004 0.004 0.004 dbcsr_mm_sched_init 2150 16.4 0.003 0.003 0.003 0.004 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.002 0.004 cp_fm_scale_and_add 24 9.0 0.003 0.003 0.003 0.003 dbcsr_mempool_clear 446 13.4 0.002 0.002 0.003 0.003 create_replicated_col_vec_from 116 13.4 0.001 0.001 0.003 0.003 mp_irecv_dv 3202 15.9 0.003 0.003 0.003 0.003 mp_bcast_av 537 1.0 0.002 0.002 0.003 0.003 mp_bcast_iv 29 3.9 0.002 0.003 0.002 0.003 scf_post_calculation_gpw 11 5.9 0.000 0.001 0.003 0.003 mp_cart_sub 308 13.3 0.003 0.003 0.003 0.003 mp_comm_dup 8 6.5 0.002 0.003 0.002 0.003 write_restart 10 4.0 0.001 0.002 0.002 0.003 qs_scf_loop_print 105 7.5 0.002 0.003 0.002 0.003 dbcsr_gershgorin_norm 46 11.0 0.001 0.001 0.002 0.003 build_neighbor_lists_sab_core 11 7.9 0.002 0.003 0.002 0.003 cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.002 dbcsr_get_local_cols 3882 14.1 0.002 0.002 0.002 0.002 topology_control 1 2.0 0.000 0.000 0.002 0.002 write_mo_set_to_restart 105 7.5 0.002 0.002 0.002 0.002 write_qs_control 1 3.0 0.002 0.002 0.002 0.002 write_available_results 11 6.9 0.000 0.000 0.002 0.002 scf_c_write_parameters 1 3.0 0.001 0.002 0.001 0.002 read_qs_section 1 3.0 0.002 0.002 0.002 0.002 rs_grid_create_descriptor 4 6.0 0.000 0.000 0.001 0.002 mp_maxloc_dv 1075 1.0 0.002 0.002 0.002 0.002 mp_sync 4 7.0 0.001 0.002 0.001 0.002 release_fast_vec_access 3332 15.0 0.002 0.002 0.002 0.002 calculate_atom 2 9.0 0.000 0.000 0.001 0.001 calculate_atom_restricted 2 10.0 0.001 0.001 0.001 0.001 dbcsr_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 ot_scf_read_input 11 7.9 0.000 0.000 0.001 0.001 dbcsr_get_global_row_map 2150 13.4 0.001 0.001 0.001 0.001 mp_comm_free 472 13.0 0.001 0.001 0.001 0.001 write_mo_free_results 11 7.9 0.001 0.001 0.001 0.001 ot_readwrite_input 11 8.9 0.001 0.001 0.001 0.001 connectivity_control 1 3.0 0.000 0.000 0.001 0.001 qs_scf_print_scf_summary 11 7.9 0.001 0.001 0.001 0.001 multiply_cannon_metrocomm3 4300 14.4 0.001 0.001 0.001 0.001 pw_grid_distribute 4 8.0 0.001 0.001 0.001 0.001 pw_create 373 12.8 0.001 0.001 0.001 0.001 qs_efield_local_operator 116 10.3 0.001 0.001 0.001 0.001 topology_generate_bond 1 4.0 0.000 0.000 0.001 0.001 qs_efield_berry_phase 116 10.3 0.001 0.001 0.001 0.001 mp_bcast_dv 1666 16.0 0.001 0.001 0.001 0.001 mp_max_i 380 1.6 0.001 0.001 0.001 0.001 update_input 1 5.0 0.000 0.000 0.001 0.001 dump_info_core_hamiltonian 22 6.9 0.001 0.001 0.001 0.001 init_cube_info 4 6.0 0.001 0.001 0.001 0.001 dbcsr_mm_hostdrv_init 2150 17.4 0.001 0.001 0.001 0.001 restraint_control 11 3.9 0.000 0.000 0.001 0.001 coordinate_control 1 3.0 0.000 0.000 0.001 0.001 coordinate_control_READ_COORDI 1 4.0 0.000 0.000 0.001 0.001 read_atoms_input 1 5.0 0.001 0.001 0.001 0.001 write_mo_dependent_results 11 7.9 0.000 0.001 0.001 0.001 update_subsys 1 6.0 0.000 0.000 0.001 0.001 cp_fm_scale 10 9.0 0.001 0.001 0.001 0.001 mp_bcast_im 117 14.3 0.001 0.001 0.001 0.001 section_coord_val_set 1 7.0 0.001 0.001 0.001 0.001 cp_fm_release 230 11.4 0.001 0.001 0.001 0.001 topology_generate_bond_3 1 5.0 0.000 0.000 0.001 0.001 build_fist_neighbor_lists 1 6.0 0.000 0.000 0.000 0.001 rot_ana 1 3.0 0.000 0.000 0.000 0.000 calculate_atom_vxc_lda 10 11.0 0.000 0.000 0.000 0.000 build_neighbor_lists 1 7.0 0.000 0.000 0.000 0.000 qs_ks_did_change 127 7.7 0.000 0.000 0.000 0.000 diamat_all 1 4.0 0.000 0.000 0.000 0.000 set_mo_occupation_1 117 9.4 0.000 0.000 0.000 0.000 fix_atom_control 11 3.9 0.000 0.000 0.000 0.000 fft3d_s 1 2.0 0.000 0.000 0.000 0.000 qs_scf_ensure_mos 11 5.9 0.000 0.000 0.000 0.000 atom_int_setup 2 9.0 0.000 0.000 0.000 0.000 topology_connectivity_pack 1 3.0 0.000 0.000 0.000 0.000 create_local_fixd_list 11 4.9 0.000 0.000 0.000 0.000 write_structure_data 12 4.8 0.000 0.000 0.000 0.000 qs_energies_properties 11 5.9 0.000 0.000 0.000 0.000 temperature_control 10 3.0 0.000 0.000 0.000 0.000 create_grid_atom 2 9.0 0.000 0.000 0.000 0.000 init_qs_kind_set 1 3.0 0.000 0.000 0.000 0.000 cp_fm_redistribute_start 50 14.0 0.000 0.000 0.000 0.000 init_qs_kind 2 4.0 0.000 0.000 0.000 0.000 *** WARNING in input/input_keyword_types.F:288 :: keyword XC_FUNCTIONALS *** *** assumed undefined type by default *** SIRIUS 6.3.0, git hash: 5d8320d5e3def38771a2d4b31fadb8b31e6e4d47 qs_scf_post_charges 11 6.9 0.000 0.000 0.000 0.000 mp_sum_im 5 6.8 0.000 0.000 0.000 0.000 topology_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000 calculate_ecore_self 22 5.9 0.000 0.000 0.000 0.000 qs_scf_post_ps_implicit 11 8.9 0.000 0.000 0.000 0.000 mp_sum_i 12 4.6 0.000 0.000 0.000 0.000 mp_sum_lm3 1 2.0 0.000 0.000 0.000 0.000 init_orb_basis_set 2 5.0 0.000 0.000 0.000 0.000 atom2d_build 11 7.9 0.000 0.000 0.000 0.000 cp_fm_set_all 1 8.0 0.000 0.000 0.000 0.000 init_interaction_radii 1 3.0 0.000 0.000 0.000 0.000 dbcsr_filter_anytype 160 9.6 0.000 0.000 0.000 0.000 setup_velocities 1 3.0 0.000 0.000 0.000 0.000 qs_scf_post_transport 11 8.9 0.000 0.000 0.000 0.000 atom_ppint_setup 2 9.0 0.000 0.000 0.000 0.000 initialize_velocities 1 4.0 0.000 0.000 0.000 0.000 topology_connectivity_pack_2 1 4.0 0.000 0.000 0.000 0.000 init_cphi_and_sphi 2 6.0 0.000 0.000 0.000 0.000 ------------------------------------------------------------------------------- The number of warnings for this run is : 3 ------------------------------------------------------------------------------- Running env OMP_NUM_THREADS=8 mpiexec -np 1 ../../../exe/local/cp2k.psmp -i H2O-32.inp -o H2O-32-psmp-1x8.out Final total energy: -550.50556087855614 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.029 0.029 115.314 115.314 qs_mol_dyn_low 1 2.0 0.005 0.005 114.757 114.757 qs_forces 11 3.9 0.002 0.002 114.701 114.701 qs_energies 11 4.9 0.001 0.001 104.237 104.237 scf_env_do_scf 11 5.9 0.001 0.001 91.224 91.224 scf_env_do_scf_inner_loop 105 6.5 0.016 0.016 83.562 83.562 velocity_verlet 10 3.0 0.001 0.001 70.086 70.086 qs_rho_update_rho 116 7.6 0.001 0.001 48.980 48.980 calculate_rho_elec 116 8.6 43.133 43.133 48.979 48.979 rebuild_ks_matrix 116 8.3 0.001 0.001 38.101 38.101 qs_ks_build_kohn_sham_matrix 116 9.3 0.023 0.023 38.100 38.100 qs_ks_update_qs_env 116 7.6 0.002 0.002 34.290 34.290 sum_up_and_integrate 116 10.3 0.314 0.314 28.332 28.332 integrate_v_rspace 116 11.3 24.437 24.437 28.017 28.017 pw_transfer 1403 11.6 0.119 0.119 10.078 10.078 fft_wrap_pw1pw2 1171 12.6 0.013 0.013 9.750 9.750 dbcsr_multiply_generic 2150 12.4 0.131 0.131 8.859 8.859 fft_wrap_pw1pw2_140 475 13.2 0.398 0.398 8.800 8.800 qs_scf_new_mos 105 7.5 0.001 0.001 8.523 8.523 qs_scf_loop_do_ot 105 8.5 0.001 0.001 8.522 8.522 ot_scf_mini 105 9.5 0.003 0.003 7.760 7.760 init_scf_loop 11 6.9 0.000 0.000 7.595 7.595 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 6.984 6.984 fft3d_s 1172 14.6 6.038 6.038 6.043 6.043 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 6.016 6.016 density_rs2pw 116 9.6 0.009 0.009 5.773 5.773 init_scf_run 11 5.9 0.001 0.001 5.690 5.690 scf_env_initial_rho_setup 11 6.9 0.000 0.000 5.689 5.689 wfi_extrapolate 11 7.9 0.001 0.001 5.115 5.115 ot_mini 105 10.5 0.001 0.001 4.887 4.887 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 4.446 4.446 make_m2s 4300 13.4 0.061 0.061 4.157 4.157 prepare_preconditioner 11 7.9 0.000 0.000 3.760 3.760 make_preconditioner 11 8.9 0.000 0.000 3.760 3.760 potential_pw2rs 116 12.3 0.050 0.050 3.471 3.471 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.417 3.417 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.339 3.339 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.326 3.326 pw_poisson_solve 116 10.3 2.929 2.929 3.169 3.169 multiply_cannon 2150 13.4 0.232 0.232 2.958 2.958 qs_ot_get_derivative 105 11.5 0.002 0.002 2.940 2.940 qs_create_task_list 11 7.9 0.000 0.000 2.863 2.863 generate_qs_task_list 11 8.9 2.600 2.600 2.863 2.863 build_core_ppl_forces 11 5.9 2.809 2.809 2.809 2.809 qs_vxc_create 116 10.3 0.003 0.003 2.742 2.742 xc_vxc_pw_create 116 11.3 0.728 0.728 2.739 2.739 make_images 4300 14.4 0.835 0.835 2.467 2.467 multiply_cannon_multrec 2150 14.4 2.422 2.422 2.439 2.439 xc_rho_set_and_dset_create 116 12.3 0.005 0.005 2.011 2.011 ot_diis_step 105 11.5 0.005 0.005 1.944 1.944 pw_scatter_s 580 15.2 1.849 1.849 1.849 1.849 dbcsr_make_dense_low 5450 15.5 0.061 0.061 1.773 1.773 xc_functional_eval 116 13.3 1.697 1.697 1.697 1.697 make_dense_data 5450 16.5 1.491 1.491 1.694 1.694 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 1.557 1.557 apply_single 116 13.6 0.001 0.001 1.557 1.557 dbcsr_complete_redistribute 329 12.2 0.765 0.765 1.518 1.518 build_core_ppl 11 7.9 1.501 1.501 1.501 1.501 dbcsr_make_images_dense 3718 14.7 0.024 0.024 1.471 1.471 pw_gather_s 591 14.1 1.392 1.392 1.392 1.392 build_kinetic_matrix 22 6.9 1.246 1.246 1.353 1.353 build_overlap_matrix 22 6.9 1.242 1.242 1.352 1.352 copy_dbcsr_to_fm 153 11.3 0.004 0.004 1.280 1.280 qs_ot_get_p 116 10.4 0.001 0.001 1.182 1.182 build_core_ppnl_forces 11 5.9 1.097 1.097 1.097 1.097 cp_fm_cholesky_invert 11 10.9 1.049 1.049 1.049 1.049 qs_ot_get_derivative_diag 49 12.0 0.002 0.002 1.037 1.037 hybrid_alltoall_any 4453 16.3 0.841 0.841 1.008 1.008 pw_copy 928 12.7 1.001 1.001 1.001 1.001 make_images_data 4300 15.4 0.044 0.044 0.949 0.949 dbcsr_finalize 5303 13.6 0.095 0.095 0.940 0.940 dbcsr_dot_sd 1166 11.9 0.933 0.933 0.937 0.937 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.926 0.926 cp_fm_cholesky_decompose 22 10.9 0.906 0.906 0.906 0.906 calculate_dm_sparse 116 9.5 0.001 0.001 0.890 0.890 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.890 0.890 rs_pw_transfer 950 11.9 0.012 0.012 0.806 0.806 dbcsr_copy 1998 11.9 0.131 0.131 0.782 0.782 copy_fm_to_dbcsr 176 11.2 0.002 0.002 0.775 0.775 dbcsr_merge_all 4695 14.8 0.271 0.271 0.744 0.744 fft_wrap_pw1pw2_50 232 14.0 0.041 0.041 0.699 0.699 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.693 0.693 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.669 0.669 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.633 0.633 calculate_ptrace_kp 232 9.3 0.001 0.001 0.632 0.632 dbcsr_copy_into_existing 22 7.9 0.623 0.623 0.624 0.624 build_core_ppnl 11 7.9 0.590 0.590 0.590 0.590 qs_ot_p2m_diag 50 11.0 0.093 0.093 0.521 0.521 qs_init_subsys 1 2.0 0.001 0.001 0.498 0.498 qs_env_setup 1 3.0 0.000 0.000 0.491 0.491 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.491 0.491 pw_env_rebuild 1 5.0 0.000 0.000 0.491 0.491 pw_grid_setup 4 6.0 0.000 0.000 0.470 0.470 pw_grid_setup_internal 4 7.0 0.004 0.004 0.470 0.470 mp_alltoall_d11v 1863 14.0 0.449 0.449 0.449 0.449 cp_fm_upper_to_full 72 14.2 0.440 0.440 0.440 0.440 dbcsr_make_dense 1732 13.9 0.009 0.009 0.440 0.440 dbcsr_create_new 24197 14.8 0.245 0.245 0.427 0.427 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.248 0.248 0.416 0.416 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.408 0.408 calculate_rho_core 11 7.9 0.148 0.148 0.399 0.399 dbcsr_make_undense 1732 13.9 0.318 0.318 0.399 0.399 pw_zero 116 10.6 0.399 0.399 0.399 0.399 pw_grid_sort 4 8.0 0.297 0.297 0.377 0.377 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.354 0.354 rs_pw_transfer_RS2PW_140 127 11.5 0.321 0.321 0.321 0.321 rs_pw_transfer_PW2RS_140 127 13.9 0.319 0.319 0.319 0.319 dbcsr_desymmetrize_deep 153 12.3 0.127 0.127 0.302 0.302 dbcsr_add_d 1679 12.8 0.002 0.002 0.298 0.298 dbcsr_add_anytype 1679 13.8 0.098 0.098 0.295 0.295 dbcsr_special_finalize 4300 15.4 0.010 0.010 0.289 0.289 pw_axpy 580 10.6 0.288 0.288 0.288 0.288 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 0.288 0.288 cp_dbcsr_syevd 50 12.0 0.004 0.004 0.285 0.285 quick_finalize 4592 16.4 0.062 0.062 0.284 0.284 dbcsr_sort_indices 10595 16.4 0.282 0.282 0.282 0.282 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.267 0.267 calculate_w_matrix_ot 11 6.9 0.002 0.002 0.267 0.267 distribute_tasks 11 9.9 0.263 0.263 0.263 0.263 make_basis_sm 11 9.8 0.000 0.000 0.247 0.247 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.240 0.240 dbcsr_data_copy_aa2 1313 15.0 0.239 0.239 0.239 0.239 dbcsr_reserve_blocks 728 14.3 0.211 0.211 0.229 0.229 reorthogonalize_vectors 10 9.0 0.000 0.000 0.228 0.228 dbcsr_iterator_start 31025 15.8 0.206 0.206 0.226 0.226 make_images_pack 4300 15.4 0.200 0.200 0.224 0.224 cp_fm_diag_elpa 50 13.0 0.000 0.000 0.221 0.221 cp_fm_diag_elpa_base 50 14.0 0.206 0.206 0.220 0.220 cp_gemm 81 9.0 0.000 0.000 0.196 0.196 cp_gemm_fm_gemm 81 10.0 0.000 0.000 0.196 0.196 cp_fm_gemm 81 11.0 0.196 0.196 0.196 0.196 arnoldi_extremal 116 11.4 0.002 0.002 0.191 0.191 tree_to_linear_d 925 14.8 0.190 0.190 0.190 0.190 arnoldi_normal_ev 116 12.4 0.003 0.003 0.189 0.189 fft_wrap_pw1pw2_20 232 14.0 0.011 0.011 0.188 0.188 pw_scale 116 10.3 0.185 0.185 0.185 0.185 dbcsr_iterator_stop 31025 15.8 0.158 0.158 0.168 0.168 ot_scf_init 11 7.9 0.001 0.001 0.163 0.163 dbcsr_make_index_exist 24197 15.8 0.146 0.146 0.152 0.152 dbcsr_make_untransposed_blocks 2581 13.3 0.126 0.126 0.150 0.150 build_subspace 116 13.4 0.007 0.007 0.126 0.126 dbcsr_matrix_vector_mult 1666 14.0 0.014 0.014 0.122 0.122 build_neighbor_lists_sab_all 11 7.9 0.121 0.121 0.121 0.121 dbcsr_data_release 163492 15.9 0.106 0.106 0.120 0.120 dbcsr_add_wm_from_matrix 431 12.9 0.059 0.059 0.117 0.117 copy_fm_to_dbcsr_bc 176 12.2 0.048 0.048 0.116 0.116 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.113 0.113 dbcsr_destroy 23182 14.0 0.056 0.056 0.112 0.112 integrate_v_core_rspace 11 7.9 0.077 0.077 0.105 0.105 calculate_first_density_matrix 1 7.0 0.000 0.000 0.104 0.104 dbcsr_data_new 103140 15.3 0.090 0.090 0.103 0.103 setup_buffer_matrices 4300 14.4 0.016 0.016 0.094 0.094 dbcsr_new_transposed 933 13.3 0.024 0.024 0.094 0.094 setup_rec_index_2d 4300 14.4 0.090 0.090 0.090 0.090 copy_dbcsr_to_fm_bc 153 12.3 0.089 0.089 0.090 0.090 dbcsr_work_destroy_all 9287 15.6 0.055 0.055 0.088 0.088 pw_grid_assign 4 8.0 0.088 0.088 0.088 0.088 cp_fm_create 225 11.7 0.087 0.087 0.087 0.087 dbcsr_set 4138 14.9 0.005 0.005 0.087 0.087 build_neighbor_lists_sab_orb 11 7.9 0.085 0.085 0.085 0.085 dbcsr_zero 4236 15.8 0.083 0.083 0.083 0.083 sort_shells 4 9.0 0.080 0.080 0.080 0.080 rs_grid_zero 475 9.6 0.078 0.078 0.078 0.078 dbcsr_make_index_list 4300 14.4 0.077 0.077 0.077 0.077 dbcsr_work_create 9287 14.6 0.051 0.051 0.076 0.076 dbcsr_mm_multrec_init 2150 14.4 0.004 0.004 0.069 0.069 dbcsr_mm_csr_init 2150 15.4 0.044 0.044 0.065 0.065 dbcsr_reserve_all_blocks 640 14.1 0.003 0.003 0.064 0.064 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.063 0.063 rs_pw_transfer_RS2PW_50 116 11.6 0.063 0.063 0.063 0.063 qs_rho_rebuild 11 8.9 0.000 0.000 0.063 0.063 rs_pw_transfer_PW2RS_50 116 14.3 0.058 0.058 0.058 0.058 dbcsr_fill_wm_from_matrix 431 13.9 0.047 0.047 0.051 0.051 fft_wrap_pw1pw2_10 232 14.0 0.004 0.004 0.050 0.050 md_write_output 11 3.9 0.040 0.040 0.044 0.044 md_output 10 3.0 0.000 0.000 0.043 0.043 dbcsr_make_dists_dense 1859 13.7 0.034 0.034 0.041 0.041 dbcsr_scale_by_vector_anytype 205 11.2 0.039 0.039 0.040 0.040 mp_irecv_iv 8556 16.4 0.038 0.038 0.038 0.038 merge_index 4695 15.8 0.035 0.035 0.035 0.035 dbcsr_redistribute 139 14.6 0.022 0.022 0.032 0.032 dbcsr_matrix_vector_mult_local 1666 15.0 0.018 0.018 0.029 0.029 dbcsr_col_vec_to_rep_row 1666 15.0 0.011 0.011 0.027 0.027 create_qs_kind_set 1 2.0 0.000 0.000 0.026 0.026 read_qs_kind 2 3.0 0.014 0.014 0.026 0.026 dbcsr_switch_data_area 13404 16.2 0.012 0.012 0.023 0.023 make_images_sizes 4300 15.4 0.005 0.005 0.022 0.022 arnoldi_init 116 13.4 0.003 0.003 0.022 0.022 build_neighbor_lists_sac_ppl 11 7.9 0.021 0.021 0.021 0.021 compute_max_radius 1 6.0 0.020 0.020 0.020 0.020 dbcsr_iterator_seek 31025 16.8 0.020 0.020 0.020 0.020 mp_waitall_1 51600 16.9 0.019 0.019 0.019 0.019 dbcsr_cholesky_invert 11 12.9 0.004 0.004 0.019 0.019 cp_dbcsr_cholesky_decompose 11 12.9 0.003 0.003 0.018 0.018 fill_hash_tables 2150 16.4 0.018 0.018 0.018 0.018 create_fast_row_vec_access 1666 15.0 0.002 0.002 0.018 0.018 create_fast_col_vec_access 1666 15.0 0.002 0.002 0.017 0.017 dbcsr_mm_multrec_finalize 2150 15.4 0.014 0.014 0.017 0.017 mp_alltoall_i44 4300 16.4 0.017 0.017 0.017 0.017 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.017 0.017 create_fast_row_vec_access_d 1666 16.0 0.012 0.012 0.016 0.016 dbcsr_distribution_new 11787 14.0 0.016 0.016 0.016 0.016 create_fast_col_vec_access_d 1666 16.0 0.012 0.012 0.016 0.016 mp_deallocate_d 16386 17.3 0.016 0.016 0.016 0.016 rs_pw_transfer_RS2PW_20 116 11.6 0.015 0.015 0.015 0.015 dbcsr_scale_anytype 1901 14.8 0.010 0.010 0.015 0.015 compute_evals 116 13.4 0.015 0.015 0.015 0.015 dbcsr_scale_d 222 13.5 0.000 0.000 0.014 0.014 cp_fm_triangular_multiply 11 10.8 0.014 0.014 0.014 0.014 make_full_kinetic 11 9.9 0.000 0.000 0.013 0.013 transpose_index_local 933 14.3 0.003 0.003 0.013 0.013 mp_allocate_d 16386 17.3 0.013 0.013 0.013 0.013 mp_deallocate_i 24024 16.6 0.013 0.013 0.013 0.013 rs_pw_transfer_PW2RS_20 116 14.3 0.013 0.013 0.013 0.013 parser_read_line 2733 4.0 0.001 0.001 0.012 0.012 cp_fm_init_random 1 8.0 0.011 0.011 0.011 0.011 parser_read_line_low 5 5.0 0.011 0.011 0.011 0.011 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.011 0.011 wfs_update 11 5.9 0.000 0.000 0.010 0.010 dbcsr_hadamard_product 98 13.0 0.008 0.008 0.010 0.010 mp_allocate_i 24024 16.8 0.009 0.009 0.009 0.009 dbcsr_make_dbcsr_index 11202 16.3 0.009 0.009 0.009 0.009 build_neighbor_lists_sap_ppnl 11 7.9 0.009 0.009 0.009 0.009 mp_alltoall_i11v 1557 13.9 0.008 0.008 0.008 0.008 dbcsr_get_data_size_used 4987 14.8 0.008 0.008 0.008 0.008 mp_sum_l 10222 13.5 0.008 0.008 0.008 0.008 cp_fm_to_fm_matrix 21 7.9 0.008 0.008 0.008 0.008 mp_isend_iv 8556 16.4 0.008 0.008 0.008 0.008 cp_fm_scale_and_add 24 9.0 0.006 0.006 0.006 0.006 calculate_atomic_block_dm 1 8.0 0.002 0.002 0.006 0.006 get_fft_scratch 1172 15.6 0.005 0.005 0.005 0.005 mp_sum_d 3589 12.1 0.005 0.005 0.005 0.005 dbcsr_index_prune_deleted 3718 15.7 0.005 0.005 0.005 0.005 mp_allgather_i34 2150 14.4 0.005 0.005 0.005 0.005 Gram_Schmidt_ortho_d 1550 14.0 0.004 0.004 0.005 0.005 create_replicated_row_vec_from 116 13.4 0.000 0.000 0.004 0.004 dbcsr_make_index_local_row 4300 14.4 0.004 0.004 0.004 0.004 pw_poisson_rebuild 116 11.3 0.004 0.004 0.004 0.004 write_trajectory 44 4.9 0.001 0.001 0.004 0.004 create_replicated_col_vec_from 116 13.4 0.000 0.000 0.004 0.004 pw_pool_give_back_pw 2795 12.0 0.004 0.004 0.004 0.004 mp_alltoall_i22 621 13.8 0.004 0.004 0.004 0.004 DGKS_ortho_d 1550 14.0 0.003 0.003 0.004 0.004 pw_pool_create_pw 2356 11.8 0.003 0.003 0.004 0.004 dbcsr_get_local_rows 3882 14.1 0.003 0.003 0.003 0.003 dbcsr_mm_sched_finalize 2150 16.4 0.003 0.003 0.003 0.003 dbcsr_mm_sched_init 2150 16.4 0.003 0.003 0.003 0.003 build_neighbor_lists_sab_core 11 7.9 0.003 0.003 0.003 0.003 write_particle_coordinates 11 5.9 0.003 0.003 0.003 0.003 scf_post_calculation_gpw 11 5.9 0.000 0.000 0.003 0.003 buffer_matrices_ensure_size 4300 14.4 0.003 0.003 0.003 0.003 write_restart 10 4.0 0.002 0.002 0.003 0.003 rs_pw_transfer_PW2RS_10 116 14.3 0.003 0.003 0.003 0.003 qs_scf_loop_print 105 7.5 0.003 0.003 0.003 0.003 mp_sum_dv 6489 15.2 0.003 0.003 0.003 0.003 mp_cart_create 158 13.2 0.002 0.002 0.002 0.002 topology_control 1 2.0 0.000 0.000 0.002 0.002 rs_pw_transfer_RS2PW_10 116 11.6 0.002 0.002 0.002 0.002 dbcsr_mempool_clear 446 13.4 0.001 0.001 0.002 0.002 dbcsr_get_local_cols 3882 14.1 0.002 0.002 0.002 0.002 cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.002 scf_c_write_parameters 1 3.0 0.002 0.002 0.002 0.002 write_available_results 11 6.9 0.000 0.000 0.002 0.002 read_qs_section 1 3.0 0.002 0.002 0.002 0.002 write_mo_set_to_restart 105 7.5 0.002 0.002 0.002 0.002 mp_sum_b 3751 13.7 0.002 0.002 0.002 0.002 calculate_ecore_overlap 22 5.9 0.002 0.002 0.002 0.002 write_qs_control 1 3.0 0.002 0.002 0.002 0.002 cp_fm_scale 10 9.0 0.002 0.002 0.002 0.002 mp_cart_sub 308 13.3 0.001 0.001 0.001 0.001 dbcsr_get_global_row_map 2150 13.4 0.001 0.001 0.001 0.001 calculate_atom 2 9.0 0.000 0.000 0.001 0.001 calculate_atom_restricted 2 10.0 0.001 0.001 0.001 0.001 ot_scf_read_input 11 7.9 0.000 0.000 0.001 0.001 dbcsr_gershgorin_norm 46 11.0 0.001 0.001 0.001 0.001 dbcsr_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 mp_comm_free 468 13.1 0.001 0.001 0.001 0.001 write_mo_free_results 11 7.9 0.001 0.001 0.001 0.001 external_control 115 7.1 0.001 0.001 0.001 0.001 connectivity_control 1 3.0 0.000 0.000 0.001 0.001 release_fast_vec_access 3332 15.0 0.001 0.001 0.001 0.001 mp_bcast_b 1781 13.7 0.001 0.001 0.001 0.001 mp_bcast_av 518 1.0 0.001 0.001 0.001 0.001 scf_env_release 3 4.0 0.000 0.000 0.001 0.001 ot_readwrite_input 11 8.9 0.001 0.001 0.001 0.001 destroy_preconditioner 1 3.0 0.001 0.001 0.001 0.001 qs_scf_print_scf_summary 11 7.9 0.001 0.001 0.001 0.001 topology_generate_bond 1 4.0 0.000 0.000 0.001 0.001 mp_bcast_dv 1666 16.0 0.001 0.001 0.001 0.001 rot_ana 1 3.0 0.000 0.000 0.001 0.001 qs_efield_local_operator 116 10.3 0.001 0.001 0.001 0.001 init_cube_info 4 6.0 0.001 0.001 0.001 0.001 multiply_cannon_metrocomm1 2150 14.4 0.001 0.001 0.001 0.001 pw_create 373 12.8 0.001 0.001 0.001 0.001 dump_info_core_hamiltonian 22 6.9 0.001 0.001 0.001 0.001 mp_environ_l 453 9.9 0.001 0.001 0.001 0.001 update_input 1 5.0 0.000 0.000 0.001 0.001 qs_efield_berry_phase 116 10.3 0.001 0.001 0.001 0.001 coordinate_control 1 3.0 0.000 0.000 0.001 0.001 coordinate_control_READ_COORDI 1 4.0 0.000 0.000 0.001 0.001 dbcsr_mm_hostdrv_init 2150 17.4 0.001 0.001 0.001 0.001 write_mo_dependent_results 11 7.9 0.001 0.001 0.001 0.001 read_atoms_input 1 5.0 0.001 0.001 0.001 0.001 diamat_all 1 4.0 0.001 0.001 0.001 0.001 topology_generate_bond_3 1 5.0 0.000 0.000 0.001 0.001 update_subsys 1 6.0 0.000 0.000 0.001 0.001 build_fist_neighbor_lists 1 6.0 0.000 0.000 0.001 0.001 restraint_control 11 3.9 0.000 0.000 0.001 0.001 cp_fm_release 230 11.4 0.001 0.001 0.001 0.001 build_neighbor_lists 1 7.0 0.001 0.001 0.001 0.001 section_coord_val_set 1 7.0 0.001 0.001 0.001 0.001 calculate_atom_vxc_lda 10 11.0 0.000 0.000 0.000 0.000 multiply_cannon_metrocomm3 2150 14.4 0.000 0.000 0.000 0.000 qs_ks_did_change 127 7.7 0.000 0.000 0.000 0.000 mp_sum_iv 258 11.4 0.000 0.000 0.000 0.000 qs_scf_ensure_mos 11 5.9 0.000 0.000 0.000 0.000 mp_maxloc_dv 1039 1.0 0.000 0.000 0.000 0.000 set_mo_occupation_1 117 9.4 0.000 0.000 0.000 0.000 fix_atom_control 11 3.9 0.000 0.000 0.000 0.000 topology_connectivity_pack 1 3.0 0.000 0.000 0.000 0.000 mp_sum_dm 460 4.9 0.000 0.000 0.000 0.000 qs_energies_properties 11 5.9 0.000 0.000 0.000 0.000 create_local_fixd_list 11 4.9 0.000 0.000 0.000 0.000 atom_int_setup 2 9.0 0.000 0.000 0.000 0.000 pw_grid_distribute 4 8.0 0.000 0.000 0.000 0.000 temperature_control 10 3.0 0.000 0.000 0.000 0.000 cp_fm_set_all 1 8.0 0.000 0.000 0.000 0.000 calculate_ecore_self 22 5.9 0.000 0.000 0.000 0.000 init_qs_kind_set 1 3.0 0.000 0.000 0.000 0.000 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.000 0.000 topology_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000 init_qs_kind 2 4.0 0.000 0.000 0.000 0.000 setup_velocities 1 3.0 0.000 0.000 0.000 0.000 cp_fm_redistribute_start 50 14.0 0.000 0.000 0.000 0.000 qs_scf_post_ps_implicit 11 8.9 0.000 0.000 0.000 0.000 qs_scf_post_charges 11 6.9 0.000 0.000 0.000 0.000 init_orb_basis_set 2 5.0 0.000 0.000 0.000 0.000 write_structure_data 12 4.8 0.000 0.000 0.000 0.000 init_interaction_radii 1 3.0 0.000 0.000 0.000 0.000 atom2d_build 11 7.9 0.000 0.000 0.000 0.000 initialize_velocities 1 4.0 0.000 0.000 0.000 0.000 dbcsr_filter_anytype 160 9.6 0.000 0.000 0.000 0.000 create_grid_atom 2 9.0 0.000 0.000 0.000 0.000 topology_connectivity_pack_2 1 4.0 0.000 0.000 0.000 0.000 qs_scf_post_transport 11 8.9 0.000 0.000 0.000 0.000 ------------------------------------------------------------------------------- The number of warnings for this run is : 2 ------------------------------------------------------------------------------- Running env OMP_NUM_THREADS=8 mpiexec -np 1 ../../../exe/local/cp2k.ssmp -i H2O-32.inp -o H2O-32-ssmp-1x8.out Final total energy: -550.50556087855887 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.031 0.031 113.989 113.989 qs_mol_dyn_low 1 2.0 0.005 0.005 113.445 113.445 qs_forces 11 3.9 0.002 0.002 113.388 113.388 qs_energies 11 4.9 0.001 0.001 103.023 103.023 scf_env_do_scf 11 5.9 0.001 0.001 90.089 90.089 scf_env_do_scf_inner_loop 105 6.5 0.017 0.017 84.061 84.061 velocity_verlet 10 3.0 0.002 0.002 68.684 68.684 qs_rho_update_rho 116 7.6 0.001 0.001 49.261 49.261 calculate_rho_elec 116 8.6 43.198 43.198 49.260 49.260 rebuild_ks_matrix 116 8.3 0.001 0.001 38.565 38.565 qs_ks_build_kohn_sham_matrix 116 9.3 0.024 0.024 38.564 38.564 qs_ks_update_qs_env 116 7.6 0.002 0.002 34.728 34.728 sum_up_and_integrate 116 10.3 0.320 0.320 28.676 28.676 integrate_v_rspace 116 11.3 24.627 24.627 28.356 28.356 pw_transfer 1403 11.6 0.121 0.121 10.496 10.496 fft_wrap_pw1pw2 1171 12.6 0.013 0.013 10.159 10.159 fft_wrap_pw1pw2_140 475 13.2 0.396 0.396 9.147 9.147 dbcsr_multiply_generic 2150 12.4 0.128 0.128 8.624 8.624 qs_scf_new_mos 105 7.5 0.001 0.001 8.354 8.354 qs_scf_loop_do_ot 105 8.5 0.001 0.001 8.353 8.353 ot_scf_mini 105 9.5 0.003 0.003 7.548 7.548 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 6.946 6.946 fft3d_s 1172 14.6 6.266 6.266 6.272 6.272 density_rs2pw 116 9.6 0.008 0.008 5.992 5.992 init_scf_loop 11 6.9 0.001 0.001 5.963 5.963 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 5.884 5.884 init_scf_run 11 5.9 0.001 0.001 5.665 5.665 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.665 5.665 wfi_extrapolate 11 7.9 0.001 0.001 5.085 5.085 ot_mini 105 10.5 0.001 0.001 4.787 4.787 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 4.478 4.478 make_m2s 4300 13.4 0.061 0.061 3.878 3.878 potential_pw2rs 116 12.3 0.049 0.049 3.618 3.618 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.368 3.368 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.335 3.335 pw_poisson_solve 116 10.3 2.996 2.996 3.243 3.243 multiply_cannon 2150 13.4 0.238 0.238 2.988 2.988 qs_create_task_list 11 7.9 0.000 0.000 2.871 2.871 generate_qs_task_list 11 8.9 2.604 2.604 2.871 2.871 qs_ot_get_derivative 105 11.5 0.001 0.001 2.852 2.852 qs_vxc_create 116 10.3 0.003 0.003 2.776 2.776 xc_vxc_pw_create 116 11.3 0.723 0.723 2.773 2.773 build_core_ppl_forces 11 5.9 2.698 2.698 2.698 2.698 multiply_cannon_multrec 2150 14.4 2.455 2.455 2.469 2.469 make_images 4300 14.4 0.854 0.854 2.131 2.131 prepare_preconditioner 11 7.9 0.000 0.000 2.125 2.125 make_preconditioner 11 8.9 0.000 0.000 2.125 2.125 xc_rho_set_and_dset_create 116 12.3 0.005 0.005 2.049 2.049 ot_diis_step 105 11.5 0.006 0.006 1.933 1.933 pw_scatter_s 580 15.2 1.925 1.925 1.925 1.925 dbcsr_complete_redistribute 329 12.2 1.344 1.344 1.857 1.857 dbcsr_make_dense_low 5450 15.5 0.063 0.063 1.842 1.842 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.774 1.774 make_dense_data 5450 16.5 1.565 1.565 1.762 1.762 copy_dbcsr_to_fm 153 11.3 0.004 0.004 1.737 1.737 xc_functional_eval 116 13.3 1.730 1.730 1.730 1.730 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 1.557 1.557 apply_single 116 13.6 0.000 0.000 1.557 1.557 dbcsr_make_images_dense 3718 14.7 0.024 0.024 1.530 1.530 pw_gather_s 591 14.1 1.496 1.496 1.496 1.496 build_core_ppl 11 7.9 1.452 1.452 1.452 1.452 build_overlap_matrix 22 6.9 1.253 1.253 1.365 1.365 build_kinetic_matrix 22 6.9 1.252 1.252 1.360 1.360 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 1.338 1.338 qs_ot_get_p 116 10.4 0.001 0.001 1.155 1.155 build_core_ppnl_forces 11 5.9 1.063 1.063 1.063 1.063 pw_copy 928 12.7 1.025 1.025 1.025 1.025 qs_ot_get_derivative_diag 49 12.0 0.002 0.002 1.019 1.019 dbcsr_dot_sd 1166 11.9 0.944 0.944 0.945 0.945 dbcsr_finalize 5303 13.6 0.083 0.083 0.939 0.939 calculate_dm_sparse 116 9.5 0.001 0.001 0.932 0.932 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.847 0.847 rs_pw_transfer 950 11.9 0.012 0.012 0.818 0.818 dbcsr_copy 1998 11.9 0.133 0.133 0.798 0.798 dbcsr_merge_all 4695 14.8 0.261 0.261 0.756 0.756 fft_wrap_pw1pw2_50 232 14.0 0.042 0.042 0.741 0.741 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.725 0.725 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.724 0.724 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.662 0.662 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.639 0.639 calculate_ptrace_kp 232 9.3 0.001 0.001 0.638 0.638 dbcsr_copy_into_existing 22 7.9 0.636 0.636 0.636 0.636 make_images_data 4300 15.4 0.017 0.017 0.614 0.614 mp_alltoall_d11v 4921 17.0 0.608 0.608 0.608 0.608 hybrid_alltoall_any 4453 16.3 0.010 0.010 0.575 0.575 build_core_ppnl 11 7.9 0.567 0.567 0.567 0.567 qs_ot_p2m_diag 50 11.0 0.092 0.092 0.513 0.513 qs_init_subsys 1 2.0 0.002 0.002 0.487 0.487 qs_env_setup 1 3.0 0.000 0.000 0.479 0.479 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.479 0.479 pw_env_rebuild 1 5.0 0.000 0.000 0.479 0.479 pw_grid_setup 4 6.0 0.000 0.000 0.458 0.458 pw_grid_setup_internal 4 7.0 0.005 0.005 0.458 0.458 dbcsr_make_dense 1732 13.9 0.009 0.009 0.451 0.451 dbcsr_create_new 24197 14.8 0.255 0.255 0.440 0.440 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.255 0.255 0.424 0.424 pw_zero 116 10.6 0.409 0.409 0.409 0.409 dbcsr_make_undense 1732 13.9 0.328 0.328 0.405 0.405 calculate_rho_core 11 7.9 0.148 0.148 0.400 0.400 pw_grid_sort 4 8.0 0.286 0.286 0.367 0.367 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.345 0.345 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.337 0.337 rs_pw_transfer_RS2PW_140 127 11.5 0.326 0.326 0.326 0.326 rs_pw_transfer_PW2RS_140 127 13.9 0.323 0.323 0.323 0.323 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 0.294 0.294 pw_axpy 580 10.6 0.289 0.289 0.289 0.289 dbcsr_special_finalize 4300 15.4 0.010 0.010 0.286 0.286 cp_dbcsr_syevd 50 12.0 0.003 0.003 0.284 0.284 dbcsr_sort_indices 10595 16.4 0.282 0.282 0.282 0.282 quick_finalize 4592 16.4 0.061 0.061 0.281 0.281 dbcsr_add_d 1679 12.8 0.002 0.002 0.272 0.272 dbcsr_add_anytype 1679 13.8 0.099 0.099 0.269 0.269 distribute_tasks 11 9.9 0.267 0.267 0.267 0.267 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.249 0.249 calculate_w_matrix_ot 11 6.9 0.002 0.002 0.249 0.249 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.241 0.241 dbcsr_data_copy_aa2 1313 15.0 0.233 0.233 0.233 0.233 dbcsr_reserve_blocks 728 14.3 0.217 0.217 0.232 0.232 make_basis_sm 11 9.8 0.000 0.000 0.227 0.227 cp_fm_cholesky_invert 11 10.9 0.224 0.224 0.224 0.224 make_images_pack 4300 15.4 0.201 0.201 0.224 0.224 tree_to_linear_d 925 14.8 0.220 0.220 0.220 0.220 cp_fm_syevd 50 13.0 0.218 0.218 0.219 0.219 copy_fm_to_dbcsr_bc 176 12.2 0.149 0.149 0.215 0.215 fft_wrap_pw1pw2_20 232 14.0 0.013 0.013 0.207 0.207 dbcsr_iterator_start 31025 15.8 0.184 0.184 0.204 0.204 reorthogonalize_vectors 10 9.0 0.000 0.000 0.203 0.203 copy_dbcsr_to_fm_bc 153 12.3 0.192 0.192 0.193 0.193 pw_scale 116 10.3 0.192 0.192 0.192 0.192 arnoldi_extremal 116 11.4 0.002 0.002 0.190 0.190 arnoldi_normal_ev 116 12.4 0.004 0.004 0.189 0.189 dbcsr_desymmetrize_deep 153 12.3 0.129 0.129 0.166 0.166 dbcsr_iterator_stop 31025 15.8 0.155 0.155 0.165 0.165 dbcsr_make_index_exist 24197 15.8 0.155 0.155 0.159 0.159 ot_scf_init 11 7.9 0.001 0.001 0.154 0.154 dbcsr_make_untransposed_blocks 2581 13.3 0.130 0.130 0.153 0.153 build_subspace 116 13.4 0.007 0.007 0.125 0.125 build_neighbor_lists_sab_all 11 7.9 0.123 0.123 0.123 0.123 dbcsr_matrix_vector_mult 1666 14.0 0.014 0.014 0.121 0.121 dbcsr_add_wm_from_matrix 431 12.9 0.066 0.066 0.120 0.120 calculate_first_density_matrix 1 7.0 0.000 0.000 0.118 0.118 cp_fm_cholesky_decompose 22 10.9 0.118 0.118 0.118 0.118 dbcsr_data_release 163492 15.9 0.106 0.106 0.118 0.118 integrate_v_core_rspace 11 7.9 0.080 0.080 0.107 0.107 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.107 0.107 dbcsr_destroy 23182 14.0 0.056 0.056 0.106 0.106 dbcsr_data_new 103140 15.3 0.089 0.089 0.100 0.100 setup_buffer_matrices 4300 14.4 0.015 0.015 0.095 0.095 cp_fm_create 225 11.7 0.092 0.092 0.092 0.092 dbcsr_new_transposed 933 13.3 0.024 0.024 0.092 0.092 setup_rec_index_2d 4300 14.4 0.090 0.090 0.090 0.090 dbcsr_set 4138 14.9 0.005 0.005 0.088 0.088 dbcsr_work_destroy_all 9287 15.6 0.053 0.053 0.087 0.087 pw_grid_assign 4 8.0 0.086 0.086 0.086 0.086 dbcsr_zero 4236 15.8 0.085 0.085 0.085 0.085 build_neighbor_lists_sab_orb 11 7.9 0.084 0.084 0.084 0.084 sort_shells 4 9.0 0.081 0.081 0.081 0.081 rs_grid_zero 475 9.6 0.076 0.076 0.076 0.076 dbcsr_work_create 9287 14.6 0.050 0.050 0.075 0.075 dbcsr_make_index_list 4300 14.4 0.074 0.074 0.074 0.074 dbcsr_mm_multrec_init 2150 14.4 0.004 0.004 0.068 0.068 cp_gemm 81 9.0 0.000 0.000 0.068 0.068 cp_gemm_fm_gemm 81 10.0 0.000 0.000 0.067 0.067 cp_fm_gemm 81 11.0 0.067 0.067 0.067 0.067 dbcsr_reserve_all_blocks 640 14.1 0.002 0.002 0.065 0.065 rs_pw_transfer_RS2PW_50 116 11.6 0.064 0.064 0.064 0.064 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.064 0.064 qs_rho_rebuild 11 8.9 0.000 0.000 0.064 0.064 dbcsr_mm_csr_init 2150 15.4 0.043 0.043 0.064 0.064 rs_pw_transfer_PW2RS_50 116 14.3 0.060 0.060 0.060 0.060 cp_fm_upper_to_full 22 12.4 0.058 0.058 0.058 0.058 fft_wrap_pw1pw2_10 232 14.0 0.004 0.004 0.051 0.051 mp_alltoall_i11v 4921 16.1 0.050 0.050 0.050 0.050 dbcsr_fill_wm_from_matrix 431 13.9 0.044 0.044 0.047 0.047 md_write_output 11 3.9 0.040 0.040 0.045 0.045 md_output 10 3.0 0.000 0.000 0.044 0.044 dbcsr_scale_by_vector_anytype 205 11.2 0.040 0.040 0.041 0.041 dbcsr_make_dists_dense 1859 13.7 0.032 0.032 0.038 0.038 merge_index 4695 15.8 0.034 0.034 0.034 0.034 dbcsr_redistribute 139 14.6 0.022 0.022 0.030 0.030 dbcsr_matrix_vector_mult_local 1666 15.0 0.019 0.019 0.029 0.029 dbcsr_col_vec_to_rep_row 1666 15.0 0.011 0.011 0.026 0.026 create_qs_kind_set 1 2.0 0.000 0.000 0.023 0.023 read_qs_kind 2 3.0 0.012 0.012 0.023 0.023 build_neighbor_lists_sac_ppl 11 7.9 0.021 0.021 0.021 0.021 dbcsr_switch_data_area 13404 16.2 0.012 0.012 0.021 0.021 dbcsr_iterator_seek 31025 16.8 0.020 0.020 0.020 0.020 arnoldi_init 116 13.4 0.003 0.003 0.020 0.020 compute_max_radius 1 6.0 0.019 0.019 0.019 0.019 create_fast_row_vec_access 1666 15.0 0.002 0.002 0.018 0.018 create_fast_col_vec_access 1666 15.0 0.002 0.002 0.018 0.018 fill_hash_tables 2150 16.4 0.017 0.017 0.017 0.017 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.017 0.017 create_fast_row_vec_access_d 1666 16.0 0.013 0.013 0.017 0.017 create_fast_col_vec_access_d 1666 16.0 0.013 0.013 0.017 0.017 dbcsr_distribution_new 11787 14.0 0.016 0.016 0.016 0.016 dbcsr_cholesky_invert 11 12.9 0.006 0.006 0.016 0.016 cp_dbcsr_cholesky_decompose 11 12.9 0.002 0.002 0.015 0.015 compute_evals 116 13.4 0.015 0.015 0.015 0.015 dbcsr_mm_multrec_finalize 2150 15.4 0.013 0.013 0.015 0.015 rs_pw_transfer_RS2PW_20 116 11.6 0.014 0.014 0.014 0.014 dbcsr_scale_anytype 1901 14.8 0.010 0.010 0.014 0.014 dbcsr_scale_d 222 13.5 0.000 0.000 0.014 0.014 make_full_kinetic 11 9.9 0.000 0.000 0.013 0.013 transpose_index_local 933 14.3 0.004 0.004 0.013 0.013 mp_deallocate_d 16386 17.3 0.013 0.013 0.013 0.013 rs_pw_transfer_PW2RS_20 116 14.3 0.013 0.013 0.013 0.013 cp_fm_init_random 1 8.0 0.011 0.011 0.011 0.011 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.011 0.011 wfs_update 11 5.9 0.000 0.000 0.011 0.011 dbcsr_hadamard_product 98 13.0 0.008 0.008 0.010 0.010 mp_allocate_d 16386 17.3 0.010 0.010 0.010 0.010 parser_read_line 2733 4.0 0.001 0.001 0.010 0.010 parser_read_line_low 5 5.0 0.009 0.009 0.009 0.009 cp_fm_to_fm_matrix 71 12.2 0.009 0.009 0.009 0.009 build_neighbor_lists_sap_ppnl 11 7.9 0.009 0.009 0.009 0.009 dbcsr_make_dbcsr_index 11202 16.3 0.009 0.009 0.009 0.009 dbcsr_get_data_size_used 4987 14.8 0.008 0.008 0.008 0.008 mp_deallocate_i 24024 16.6 0.008 0.008 0.008 0.008 calculate_atomic_block_dm 1 8.0 0.002 0.002 0.007 0.007 mp_allocate_i 24024 16.8 0.007 0.007 0.007 0.007 make_images_sizes 4300 15.4 0.006 0.006 0.007 0.007 get_fft_scratch 1172 15.6 0.005 0.005 0.005 0.005 dbcsr_index_prune_deleted 3718 15.7 0.005 0.005 0.005 0.005 pw_poisson_rebuild 116 11.3 0.005 0.005 0.005 0.005 create_replicated_row_vec_from 116 13.4 0.000 0.000 0.005 0.005 Gram_Schmidt_ortho_d 1550 14.0 0.004 0.004 0.005 0.005 create_replicated_col_vec_from 116 13.4 0.001 0.001 0.005 0.005 cp_fm_triangular_multiply 11 10.8 0.004 0.004 0.004 0.004 pw_pool_give_back_pw 2795 12.0 0.004 0.004 0.004 0.004 write_trajectory 44 4.9 0.001 0.001 0.004 0.004 dbcsr_make_index_local_row 4300 14.4 0.004 0.004 0.004 0.004 pw_pool_create_pw 2356 11.8 0.003 0.003 0.004 0.004 DGKS_ortho_d 1550 14.0 0.003 0.003 0.003 0.003 dbcsr_get_local_rows 3882 14.1 0.003 0.003 0.003 0.003 topology_control 1 2.0 0.001 0.001 0.003 0.003 build_neighbor_lists_sab_core 11 7.9 0.003 0.003 0.003 0.003 scf_post_calculation_gpw 11 5.9 0.001 0.001 0.003 0.003 write_particle_coordinates 11 5.9 0.003 0.003 0.003 0.003 write_restart 10 4.0 0.002 0.002 0.003 0.003 dbcsr_mm_sched_init 2150 16.4 0.002 0.002 0.003 0.003 rs_pw_transfer_RS2PW_10 116 11.6 0.003 0.003 0.003 0.003 buffer_matrices_ensure_size 4300 14.4 0.003 0.003 0.003 0.003 rs_pw_transfer_PW2RS_10 116 14.3 0.003 0.003 0.003 0.003 cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.002 mp_sum_l 10222 13.5 0.002 0.002 0.002 0.002 qs_scf_loop_print 105 7.5 0.002 0.002 0.002 0.002 dbcsr_get_local_cols 3882 14.1 0.002 0.002 0.002 0.002 dbcsr_mm_sched_finalize 2150 16.4 0.002 0.002 0.002 0.002 dbcsr_mempool_clear 446 13.4 0.001 0.001 0.002 0.002 write_mo_set_to_restart 105 7.5 0.002 0.002 0.002 0.002 write_available_results 11 6.9 0.000 0.000 0.002 0.002 scf_c_write_parameters 1 3.0 0.002 0.002 0.002 0.002 cp_fm_scale_and_add 24 9.0 0.002 0.002 0.002 0.002 read_qs_section 1 3.0 0.002 0.002 0.002 0.002 mp_sum_d 3587 12.1 0.002 0.002 0.002 0.002 calculate_ecore_overlap 22 5.9 0.002 0.002 0.002 0.002 cp_fm_scale 10 9.0 0.002 0.002 0.002 0.002 calculate_atom 2 9.0 0.000 0.000 0.002 0.002 calculate_atom_restricted 2 10.0 0.001 0.001 0.002 0.002 write_qs_control 1 3.0 0.002 0.002 0.002 0.002 dbcsr_get_global_row_map 2150 13.4 0.002 0.002 0.002 0.002 connectivity_control 1 3.0 0.000 0.000 0.001 0.001 dbcsr_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 dbcsr_gershgorin_norm 46 11.0 0.001 0.001 0.001 0.001 ot_scf_read_input 11 7.9 0.000 0.000 0.001 0.001 release_fast_vec_access 3332 15.0 0.001 0.001 0.001 0.001 mp_sum_dv 6489 15.2 0.001 0.001 0.001 0.001 write_mo_free_results 11 7.9 0.001 0.001 0.001 0.001 mp_alltoall_i44 4300 16.4 0.001 0.001 0.001 0.001 topology_generate_bond 1 4.0 0.000 0.000 0.001 0.001 ot_readwrite_input 11 8.9 0.001 0.001 0.001 0.001 qs_scf_print_scf_summary 11 7.9 0.001 0.001 0.001 0.001 qs_efield_local_operator 116 10.3 0.001 0.001 0.001 0.001 pw_create 373 12.8 0.001 0.001 0.001 0.001 update_input 1 5.0 0.000 0.000 0.001 0.001 mp_sum_b 3751 13.7 0.001 0.001 0.001 0.001 external_control 115 7.1 0.001 0.001 0.001 0.001 qs_efield_berry_phase 116 10.3 0.001 0.001 0.001 0.001 topology_generate_bond_3 1 5.0 0.000 0.000 0.001 0.001 init_cube_info 4 6.0 0.001 0.001 0.001 0.001 dump_info_core_hamiltonian 22 6.9 0.001 0.001 0.001 0.001 multiply_cannon_metrocomm1 2150 14.4 0.001 0.001 0.001 0.001 build_fist_neighbor_lists 1 6.0 0.000 0.000 0.001 0.001 update_subsys 1 6.0 0.000 0.000 0.001 0.001 coordinate_control 1 3.0 0.000 0.000 0.001 0.001 coordinate_control_READ_COORDI 1 4.0 0.000 0.000 0.001 0.001 section_coord_val_set 1 7.0 0.001 0.001 0.001 0.001 write_mo_dependent_results 11 7.9 0.000 0.000 0.001 0.001 read_atoms_input 1 5.0 0.001 0.001 0.001 0.001 restraint_control 11 3.9 0.000 0.000 0.001 0.001 mp_allgather_i34 2150 14.4 0.001 0.001 0.001 0.001 multiply_cannon_metrocomm3 2150 14.4 0.001 0.001 0.001 0.001 build_neighbor_lists 1 7.0 0.001 0.001 0.001 0.001 rot_ana 1 3.0 0.000 0.000 0.001 0.001 cp_fm_release 230 11.4 0.001 0.001 0.001 0.001 dbcsr_mm_hostdrv_init 2150 17.4 0.001 0.001 0.001 0.001 calculate_atom_vxc_lda 10 11.0 0.000 0.000 0.000 0.000 qs_scf_ensure_mos 11 5.9 0.000 0.000 0.000 0.000 set_mo_occupation_1 117 9.4 0.000 0.000 0.000 0.000 qs_ks_did_change 127 7.7 0.000 0.000 0.000 0.000 topology_connectivity_pack 1 3.0 0.000 0.000 0.000 0.000 fix_atom_control 11 3.9 0.000 0.000 0.000 0.000 mp_bcast_b 1731 13.6 0.000 0.000 0.000 0.000 diamat_all 1 4.0 0.000 0.000 0.000 0.000 mp_bcast_dv 1666 16.0 0.000 0.000 0.000 0.000 mp_environ_l 335 12.6 0.000 0.000 0.000 0.000 cp_fm_set_all 1 8.0 0.000 0.000 0.000 0.000 setup_velocities 1 3.0 0.000 0.000 0.000 0.000 create_local_fixd_list 11 4.9 0.000 0.000 0.000 0.000 atom_int_setup 2 9.0 0.000 0.000 0.000 0.000 initialize_velocities 1 4.0 0.000 0.000 0.000 0.000 qs_energies_properties 11 5.9 0.000 0.000 0.000 0.000 atom2d_build 11 7.9 0.000 0.000 0.000 0.000 mp_alltoall_i22 621 13.8 0.000 0.000 0.000 0.000 calculate_ecore_self 22 5.9 0.000 0.000 0.000 0.000 temperature_control 10 3.0 0.000 0.000 0.000 0.000 init_interaction_radii 1 3.0 0.000 0.000 0.000 0.000 write_structure_data 12 4.8 0.000 0.000 0.000 0.000 create_grid_atom 2 9.0 0.000 0.000 0.000 0.000 topology_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000 qs_scf_post_charges 11 6.9 0.000 0.000 0.000 0.000 qs_scf_post_transport 11 8.9 0.000 0.000 0.000 0.000 topology_connectivity_pack_2 1 4.0 0.000 0.000 0.000 0.000 distribute_molecules_2d 1 4.0 0.000 0.000 0.000 0.000 mp_maxloc_dv 1023 1.0 0.000 0.000 0.000 0.000 qs_scf_post_ps_implicit 11 8.9 0.000 0.000 0.000 0.000 init_qs_kind_set 1 3.0 0.000 0.000 0.000 0.000 init_qs_kind 2 4.0 0.000 0.000 0.000 0.000 distribute_molecules_1d 1 3.0 0.000 0.000 0.000 0.000 mp_comm_free 468 13.1 0.000 0.000 0.000 0.000 mp_cart_create 158 13.2 0.000 0.000 0.000 0.000 comvel_control 10 3.0 0.000 0.000 0.000 0.000 init_orb_basis_set 2 5.0 0.000 0.000 0.000 0.000 ------------------------------------------------------------------------------- The number of warnings for this run is : 1 ------------------------------------------------------------------------------- Plot: name="perf", title="H2O-32.inp", ylabel="time [s]" PlotPoint: name="popt-8x1", plot="perf", label="popt-8x1", y=99.886000, yerr=0.0 PlotPoint: name="psmp-8x1", plot="perf", label="psmp-8x1", y=102.476000, yerr=0.0 PlotPoint: name="psmp-4x2", plot="perf", label="psmp-4x2", y=110.773000, yerr=0.0 PlotPoint: name="psmp-2x4", plot="perf", label="psmp-2x4", y=112.572000, yerr=0.0 PlotPoint: name="psmp-1x8", plot="perf", label="psmp-1x8", y=115.314000, yerr=0.0 PlotPoint: name="ssmp-1x8", plot="perf", label="ssmp-1x8", y=113.989000, yerr=0.0 Timings for H2O-32.inp popt-8x1: runtime 100 sec psmp-8x1: runtime 102 sec psmp-4x2: runtime 111 sec psmp-2x4: runtime 113 sec psmp-1x8: runtime 115 sec ssmp-1x8: runtime 114 sec Mean runtime: 109.2 sec Max deviation: 9.3 sec (8.5%) Summary: Runtime varied by 8.5% (threshold: 15.0%) Status: OK EndDate: 2019-08-23 19:40:53+00:00