StartDate: 2020-04-08 19:17:55+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: 3265c5692bbd1adbb187f80ab95abbf9202b6582 CommitTime: 2020-04-08 18:54:46 +0200 CommitAuthor: Patrick Seewald CommitSubject: DBCSR update: changes in tensor API (#842) Trying to pull image cp2k-toolchain-mpich... success :-) Trying to pull image cp2k-scaling... success :-) #################### Running Image cp2k-scaling #################### ========== Fetching Git Commit ========== Submodule path 'exts/dbcsr': checked out '3c72df65e29be25fd3b000d59df65d28a6089974' CommitSHA: 3265c5692bbd1adbb187f80ab95abbf9202b6582 CommitTime: 2020-04-08 18:54:46 +0200 CommitAuthor: Patrick Seewald CommitSubject: DBCSR update: changes in tensor API (#842) ========== 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: -550.50556087855614 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.102 0.103 81.766 81.767 qs_mol_dyn_low 1 2.0 0.060 0.060 81.255 81.259 qs_forces 11 3.9 0.001 0.001 81.077 81.077 qs_energies 11 4.9 0.059 0.060 74.232 74.234 scf_env_do_scf 11 5.9 0.034 0.034 67.303 67.304 scf_env_do_scf_inner_loop 105 6.5 0.006 0.013 63.548 63.548 velocity_verlet 10 3.0 0.008 0.009 47.614 47.618 qs_rho_update_rho 116 7.6 0.001 0.001 38.601 38.602 calculate_rho_elec 116 8.6 33.470 34.304 38.600 38.601 rebuild_ks_matrix 116 8.3 0.001 0.001 30.490 30.493 qs_ks_build_kohn_sham_matrix 116 9.3 0.096 0.096 30.490 30.493 qs_ks_update_qs_env 116 7.6 0.001 0.001 26.760 26.762 sum_up_and_integrate 116 10.3 0.030 0.031 25.925 25.936 integrate_v_rspace_low 116 11.3 22.439 22.708 25.894 25.906 pw_transfer 1403 11.6 0.082 0.084 5.595 5.657 dbcsr_multiply_generic 2150 12.4 0.095 0.098 5.554 5.575 fft_wrap_pw1pw2 1171 12.6 0.010 0.010 5.406 5.467 density_rs2pw 116 9.6 0.007 0.007 4.408 5.464 fft_wrap_pw1pw2_140 475 13.2 0.389 0.397 4.808 4.890 qs_scf_new_mos 105 7.5 0.001 0.001 4.607 4.618 qs_scf_loop_do_ot 105 8.5 0.001 0.001 4.607 4.617 init_scf_run 11 5.9 0.000 0.001 4.257 4.257 scf_env_initial_rho_setup 11 6.9 0.001 0.002 4.257 4.257 ot_scf_mini 105 9.5 0.004 0.004 4.171 4.173 rs_pw_transfer 950 11.9 0.013 0.013 2.719 3.818 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.800 3.800 fft3d_ps 1171 14.6 2.628 2.733 3.696 3.738 wfi_extrapolate 11 7.9 0.001 0.001 3.730 3.730 init_scf_loop 11 6.9 0.002 0.002 3.712 3.712 multiply_cannon 2150 13.4 0.157 0.160 3.258 3.378 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.886 3.037 multiply_cannon_loop 2150 14.4 0.044 0.045 2.876 2.907 rs_pw_transfer_RS2PW_140 127 11.5 0.360 0.397 1.550 2.646 mp_waitany 3048 13.7 1.402 2.552 1.402 2.552 qs_energies_init_hamiltonians 11 5.9 0.021 0.021 2.462 2.463 ot_mini 105 10.5 0.001 0.001 2.431 2.433 potential_pw2rs 116 12.3 0.008 0.009 2.409 2.415 multiply_cannon_multrec 8600 15.4 1.859 1.918 1.870 1.930 build_core_ppl_forces 11 5.9 1.574 1.665 1.574 1.665 make_m2s 4300 13.4 0.054 0.055 1.594 1.644 mp_waitall_1 91634 16.6 1.435 1.565 1.435 1.565 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 1.496 1.549 qs_vxc_create 116 10.3 0.002 0.002 1.493 1.523 xc_vxc_pw_create 116 11.3 0.092 0.096 1.491 1.521 rs_distribute_matrix 243 10.9 0.326 0.350 1.181 1.447 qs_ot_get_derivative 105 11.5 0.001 0.001 1.444 1.446 xc_rho_set_and_dset_create 116 12.3 0.004 0.004 1.285 1.352 xc_functional_eval 116 13.3 1.254 1.322 1.254 1.322 make_images 4300 14.4 0.128 0.129 1.182 1.230 build_core_ppl 11 7.9 0.944 0.989 0.944 0.989 ot_diis_step 105 11.5 0.004 0.004 0.980 0.980 mp_alltoall_d11v 2106 13.8 0.715 0.972 0.715 0.972 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 0.939 0.943 qs_env_update_s_mstruct 11 6.9 0.046 0.047 0.880 0.943 apply_single 116 13.6 0.000 0.000 0.939 0.943 prepare_preconditioner 11 7.9 0.000 0.000 0.778 0.781 make_preconditioner 11 8.9 0.000 0.000 0.778 0.781 dbcsr_finalize 5430 13.5 0.022 0.022 0.657 0.777 multiply_cannon_metrocomm3 8600 15.4 0.021 0.022 0.700 0.775 rs_pw_transfer_PW2RS_140 127 13.9 0.351 0.371 0.729 0.743 dbcsr_merge_all 2989 14.6 0.221 0.298 0.608 0.729 pw_scatter_p 580 15.2 0.693 0.701 0.693 0.701 build_kinetic_matrix_low 22 6.9 0.641 0.681 0.651 0.691 build_overlap_matrix_low 22 6.9 0.629 0.668 0.639 0.678 mp_alltoall_z22v 1171 16.6 0.567 0.641 0.567 0.641 mp_sum_d 4062 12.0 0.400 0.638 0.400 0.638 make_full_inverse_cholesky 11 9.9 0.000 0.000 0.625 0.636 qs_ot_get_p 116 10.4 0.001 0.001 0.620 0.624 pw_gather_p 591 14.1 0.572 0.577 0.572 0.577 x_to_yz 580 16.1 0.287 0.305 0.555 0.563 make_images_data 4300 15.4 0.041 0.044 0.514 0.561 qs_create_task_list 11 7.9 0.000 0.000 0.547 0.556 generate_qs_task_list 11 8.9 0.329 0.357 0.547 0.556 yz_to_x 591 15.1 0.199 0.219 0.498 0.535 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 0.526 0.528 hybrid_alltoall_any 4453 16.3 0.139 0.221 0.476 0.524 calculate_dm_sparse 116 9.5 0.001 0.001 0.491 0.506 pw_poisson_solve 116 10.3 0.143 0.146 0.470 0.470 build_core_ppnl_forces 11 5.9 0.421 0.459 0.421 0.459 fft_wrap_pw1pw2_50 232 14.0 0.036 0.037 0.426 0.430 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.413 0.415 dbcsr_make_dense_low 7309 15.5 0.038 0.039 0.354 0.359 dbcsr_complete_redistribute 329 12.2 0.210 0.220 0.335 0.356 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.355 0.356 calculate_rho_core 11 7.9 0.017 0.018 0.280 0.348 dbcsr_make_images_dense 3718 14.7 0.029 0.029 0.328 0.331 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.313 0.315 calculate_ecore_overlap 22 5.9 0.000 0.000 0.165 0.312 make_dense_data 7309 16.5 0.279 0.283 0.299 0.304 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.291 0.293 make_images_pack 4300 15.4 0.269 0.277 0.278 0.286 cp_fm_cholesky_invert 11 10.9 0.246 0.267 0.246 0.267 copy_dbcsr_to_fm 153 11.3 0.002 0.002 0.262 0.266 pw_copy 928 12.7 0.258 0.260 0.258 0.260 rs_grid_zero 602 10.7 0.253 0.258 0.253 0.258 qs_ot_p2m_diag 50 11.0 0.009 0.009 0.248 0.249 multiply_cannon_metrocomm1 8600 15.4 0.009 0.009 0.194 0.242 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.218 0.240 distribute_tasks 11 9.9 0.071 0.078 0.218 0.239 pw_integral_ab 116 11.3 0.182 0.183 0.201 0.204 mp_sum_l 10230 13.5 0.186 0.202 0.186 0.202 tree_to_linear_d 1052 14.6 0.179 0.199 0.179 0.199 rs_pw_transfer_PW2RS_50 116 14.3 0.096 0.097 0.176 0.192 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.182 0.185 calculate_first_density_matrix 1 7.0 0.002 0.002 0.176 0.177 mp_allgather_i34 2150 14.4 0.091 0.175 0.091 0.175 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.148 0.170 dbcsr_data_copy_aa2 1195 14.0 0.145 0.168 0.145 0.168 cp_dbcsr_syevd 50 12.0 0.003 0.003 0.161 0.161 rs_pw_transfer_RS2PW_50 116 11.6 0.082 0.084 0.148 0.159 make_images_sizes 4300 15.4 0.004 0.004 0.125 0.158 mp_alltoall_i44 4300 16.4 0.121 0.154 0.121 0.154 qs_init_subsys 1 2.0 0.024 0.025 0.150 0.150 build_core_ppnl 11 7.9 0.136 0.147 0.136 0.147 fft_wrap_pw1pw2_20 232 14.0 0.009 0.009 0.135 0.146 cp_fm_cholesky_decompose 22 10.9 0.134 0.143 0.134 0.143 dbcsr_dot_sd 1166 11.9 0.093 0.096 0.137 0.142 pw_axpy 580 10.6 0.139 0.140 0.139 0.140 get_fft_scratch 1172 15.6 0.135 0.136 0.135 0.136 cp_fm_diag_elpa 50 13.0 0.000 0.000 0.134 0.135 cp_fm_diag_elpa_base 50 14.0 0.129 0.131 0.134 0.134 arnoldi_extremal 116 11.4 0.001 0.001 0.133 0.134 arnoldi_normal_ev 116 12.4 0.002 0.002 0.132 0.132 fft3d_s 1 2.0 0.000 0.000 0.131 0.131 calculate_atomic_block_dm 1 8.0 0.012 0.012 0.130 0.130 make_basis_sm 11 9.8 0.000 0.000 0.123 0.127 ot_scf_init 11 7.9 0.001 0.001 0.116 0.120 qs_env_setup 1 3.0 0.000 0.000 0.118 0.118 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 0.112 0.116 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.115 0.116 pw_env_rebuild 1 5.0 0.010 0.010 0.115 0.115 reorthogonalize_vectors 10 9.0 0.000 0.000 0.110 0.113 dbcsr_destroy 29584 14.1 0.037 0.038 0.093 0.111 dbcsr_create_new 30599 14.9 0.071 0.072 0.106 0.107 dbcsr_make_dense 1732 13.9 0.008 0.008 0.099 0.102 dbcsr_data_release 153936 16.1 0.083 0.100 0.083 0.100 dbcsr_desymmetrize_deep 153 12.3 0.015 0.017 0.090 0.096 dbcsr_special_finalize 6450 15.4 0.013 0.013 0.090 0.094 dbcsr_copy 2125 11.8 0.072 0.074 0.088 0.090 build_subspace 116 13.4 0.006 0.006 0.090 0.090 create_qs_kind_set 1 2.0 0.001 0.001 0.089 0.090 read_qs_kind 2 3.0 0.030 0.032 0.088 0.089 load_balance_distributed 11 10.9 0.000 0.000 0.062 0.088 compute_load_list 22 11.9 0.026 0.027 0.061 0.086 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.084 0.086 calculate_w_matrix_ot 11 6.9 0.000 0.000 0.084 0.086 pw_grid_setup 4 6.0 0.036 0.036 0.082 0.082 cp_fm_upper_to_full 72 14.2 0.063 0.082 0.063 0.082 get_current_loads 110 11.7 0.020 0.021 0.054 0.080 mp_alltoall_i22 621 13.8 0.058 0.079 0.058 0.079 dbcsr_matrix_vector_mult 1666 14.0 0.011 0.011 0.077 0.078 integrate_v_core_rspace 11 7.9 0.010 0.011 0.074 0.076 dbcsr_add_d 1679 12.8 0.002 0.002 0.069 0.072 quick_finalize 7759 16.2 0.023 0.024 0.067 0.070 rot_ana 1 3.0 0.000 0.000 0.070 0.070 dbcsr_add_anytype 1679 13.8 0.030 0.031 0.068 0.070 calculate_atom 2 9.0 0.000 0.000 0.070 0.070 calculate_atom_restricted 2 10.0 0.069 0.069 0.070 0.070 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.069 0.070 diamat_all 1 4.0 0.070 0.070 0.070 0.070 dbcsr_make_undense 1732 13.9 0.050 0.051 0.068 0.069 calculate_ptrace_kp 232 9.3 0.001 0.001 0.068 0.069 dbcsr_make_untransposed_blocks 2581 13.3 0.049 0.057 0.056 0.064 create_local_tasks 11 10.9 0.034 0.039 0.061 0.063 cp_gemm 81 9.0 0.000 0.000 0.061 0.062 cp_gemm_fm_gemm 81 10.0 0.000 0.000 0.060 0.062 mp_alltoall_l 121 12.6 0.035 0.061 0.035 0.061 cp_fm_gemm 81 11.0 0.060 0.061 0.060 0.061 parser_read_line 2733 4.0 0.001 0.001 0.058 0.058 parser_read_line_low 5 5.0 0.008 0.052 0.057 0.057 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.054 0.056 dbcsr_sort_indices 13314 16.4 0.051 0.055 0.051 0.055 merge_index 2989 15.6 0.054 0.055 0.054 0.055 broadcast_input_information 5 6.0 0.000 0.000 0.048 0.055 scf_post_calculation_gpw 11 5.9 0.024 0.024 0.051 0.052 mp_bcast_i 105 3.0 0.044 0.051 0.044 0.051 dbcsr_mm_multrec_init 2150 14.4 0.003 0.004 0.050 0.051 dbcsr_mm_csr_init 2150 15.4 0.033 0.033 0.047 0.047 pw_grid_setup_internal 4 7.0 0.001 0.001 0.046 0.046 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.044 0.044 pw_zero 116 10.6 0.043 0.044 0.043 0.044 multiply_cannon_metrocomm4 6450 15.4 0.021 0.021 0.043 0.043 dbcsr_data_new 82683 15.7 0.042 0.043 0.042 0.043 md_write_output 11 3.9 0.005 0.037 0.007 0.042 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.023 0.025 0.038 0.041 md_output 10 3.0 0.000 0.000 0.007 0.040 dbcsr_iterator_start 32895 15.9 0.031 0.032 0.039 0.040 rs_pw_transfer_PW2RS_20 116 14.3 0.022 0.023 0.038 0.039 rs_pw_transfer_RS2PW_20 116 11.6 0.020 0.021 0.038 0.039 mp_isend_dv 18259 16.3 0.034 0.039 0.034 0.039 mp_sum_dm 460 4.9 0.034 0.038 0.034 0.038 dbcsr_add_wm_from_matrix 431 12.9 0.001 0.001 0.036 0.037 dbcsr_fill_wm_from_matrix 431 13.9 0.033 0.034 0.034 0.035 setup_buffer_matrices 4300 14.4 0.013 0.013 0.034 0.035 dbcsr_new_transposed 933 13.3 0.009 0.009 0.034 0.035 update_particle_set 20 4.0 0.000 0.000 0.029 0.034 dbcsr_iterator_stop 32895 15.9 0.027 0.028 0.032 0.033 setup_rec_index_2d 4300 14.4 0.032 0.032 0.032 0.032 mp_bcast_b 1781 13.7 0.024 0.032 0.024 0.032 pw_grid_sort 4 8.0 0.022 0.022 0.032 0.032 atom_ppint_setup 2 9.0 0.031 0.031 0.031 0.031 fft_wrap_pw1pw2_10 232 14.0 0.003 0.003 0.028 0.031 mp_alltoall_l11v 11 11.9 0.026 0.029 0.026 0.029 dbcsr_set 4138 14.9 0.004 0.004 0.027 0.028 external_control 115 7.1 0.000 0.001 0.020 0.028 write_available_results 11 6.9 0.016 0.016 0.027 0.028 multiply_cannon_metrocomm2 4300 15.4 0.012 0.012 0.026 0.027 scf_env_release 3 4.0 0.026 0.026 0.026 0.026 mp_sum_dv 6489 15.2 0.024 0.026 0.024 0.026 dbcsr_zero 4236 15.8 0.023 0.024 0.023 0.024 dbcsr_reserve_blocks 728 14.3 0.018 0.020 0.022 0.024 dbcsr_col_vec_to_rep_row 1666 15.0 0.006 0.007 0.021 0.023 compute_max_radius 1 6.0 0.022 0.022 0.022 0.022 mp_isendrecv_dv 4872 14.0 0.021 0.022 0.021 0.022 dbcsr_switch_data_area 18430 16.4 0.014 0.015 0.021 0.021 dbcsr_make_index_exist 30599 15.9 0.020 0.021 0.020 0.021 copy_fm_to_dbcsr_bc 176 12.2 0.011 0.012 0.018 0.020 dbcsr_work_create 11564 14.7 0.015 0.015 0.019 0.020 dbcsr_make_dists_dense 1859 13.7 0.015 0.015 0.019 0.019 mp_isend_iv 22059 16.4 0.017 0.019 0.017 0.019 arnoldi_init 116 13.4 0.001 0.002 0.016 0.017 dbcsr_merge_single_wm 836 14.5 0.005 0.005 0.017 0.017 mp_sum_b 3751 13.7 0.017 0.017 0.017 0.017 atom_int_setup 2 9.0 0.017 0.017 0.017 0.017 compute_evals 116 13.4 0.016 0.017 0.016 0.017 pw_pool_give_back_pw 2795 12.0 0.016 0.017 0.016 0.017 build_neighbor_lists_sab_all 11 7.9 0.016 0.017 0.016 0.017 dbcsr_redistribute 139 14.6 0.006 0.006 0.016 0.016 dbcsr_matrix_vector_mult_local 1666 15.0 0.012 0.013 0.015 0.016 rs_pw_transfer_PW2RS_10 116 14.3 0.008 0.008 0.014 0.016 copy_dbcsr_to_fm_bc 153 12.3 0.015 0.015 0.015 0.016 dbcsr_work_destroy_all 11564 15.7 0.012 0.013 0.015 0.015 build_neighbor_lists_sac_ppl 11 7.9 0.014 0.015 0.014 0.015 build_neighbor_lists_sab_orb 11 7.9 0.014 0.014 0.014 0.014 load_balance_replicated 11 10.9 0.004 0.005 0.014 0.014 mp_irecv_dv 18766 16.3 0.012 0.014 0.012 0.014 rs_pw_transfer_RS2PW_10 116 11.6 0.007 0.008 0.013 0.014 cp_fm_create 225 11.7 0.012 0.013 0.012 0.013 multiply_cannon_multrec_finali 2150 16.4 0.003 0.003 0.011 0.012 dbcsr_distribution_new 11787 14.0 0.011 0.012 0.011 0.012 pw_scale 116 10.3 0.011 0.012 0.011 0.012 fill_hash_tables 2150 16.4 0.011 0.011 0.011 0.011 write_mo_free_results 11 7.9 0.011 0.011 0.011 0.011 topology_control 1 2.0 0.003 0.003 0.011 0.011 dbcsr_sort_data 836 15.5 0.010 0.011 0.010 0.011 mp_irecv_iv 22070 16.4 0.008 0.010 0.008 0.010 sort_shells 4 9.0 0.010 0.010 0.010 0.010 mp_alltoall_i11v 1557 13.9 0.007 0.010 0.007 0.010 pw_grid_assign 4 8.0 0.009 0.009 0.009 0.010 cp_fm_triangular_multiply 11 10.8 0.005 0.009 0.005 0.009 dbcsr_make_index_list 6450 14.4 0.009 0.009 0.009 0.009 dbcsr_mm_multrec_finalize 2150 17.4 0.008 0.008 0.008 0.009 dbcsr_reserve_all_blocks 640 14.1 0.001 0.001 0.008 0.009 dbcsr_make_dbcsr_index 13479 16.4 0.008 0.009 0.008 0.009 build_neighbor_lists_sap_ppnl 11 7.9 0.007 0.009 0.007 0.009 mp_sum_iv 262 11.4 0.007 0.008 0.007 0.008 cp_dbcsr_cholesky_decompose 11 12.9 0.003 0.003 0.008 0.008 dbcsr_iterator_seek 32895 16.9 0.008 0.008 0.008 0.008 dbcsr_cholesky_invert 11 12.9 0.003 0.003 0.008 0.008 create_fast_row_vec_access 1666 15.0 0.001 0.001 0.007 0.007 mp_bcast_dv 1666 16.0 0.005 0.007 0.005 0.007 create_fast_col_vec_access 1666 15.0 0.001 0.001 0.007 0.007 Gram_Schmidt_ortho_d 1550 14.0 0.002 0.003 0.006 0.007 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.006 0.007 qs_rho_rebuild 11 8.9 0.000 0.001 0.006 0.007 create_fast_row_vec_access_d 1666 16.0 0.003 0.003 0.006 0.006 make_full_kinetic 11 9.9 0.000 0.000 0.006 0.006 create_fast_col_vec_access_d 1666 16.0 0.003 0.003 0.006 0.006 mp_cart_create 158 13.2 0.005 0.006 0.005 0.006 DGKS_ortho_d 1550 14.0 0.002 0.003 0.004 0.005 connectivity_control 1 3.0 0.000 0.000 0.005 0.005 mp_bcast_am 5 7.0 0.003 0.004 0.005 0.005 dbcsr_get_data_size_used 5114 14.7 0.005 0.005 0.005 0.005 dbcsr_index_prune_deleted 5577 15.7 0.004 0.005 0.004 0.005 dbcsr_copy_into_existing 22 7.9 0.004 0.005 0.004 0.005 dbcsr_scale_d 222 13.5 0.000 0.000 0.004 0.004 dbcsr_scale_anytype 1901 14.8 0.003 0.004 0.004 0.004 init_qs_kind_set 1 3.0 0.000 0.000 0.004 0.004 init_qs_kind 2 4.0 0.000 0.000 0.004 0.004 write_trajectory 44 4.9 0.001 0.001 0.001 0.004 init_orb_basis_set 2 5.0 0.000 0.000 0.004 0.004 init_cphi_and_sphi 2 6.0 0.004 0.004 0.004 0.004 mp_cart_sub 308 13.3 0.004 0.004 0.004 0.004 dbcsr_scale_by_vector_anytype 205 11.2 0.004 0.004 0.004 0.004 transpose_index_local 933 14.3 0.002 0.003 0.004 0.004 mp_bcast_av 557 1.0 0.002 0.002 0.004 0.004 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.003 0.004 topology_generate_bond 1 4.0 0.000 0.000 0.004 0.004 mp_maxloc_dv 1115 1.0 0.004 0.004 0.004 0.004 wfs_update 11 5.9 0.000 0.000 0.004 0.004 mp_irecv_dm3 1016 13.7 0.002 0.004 0.002 0.004 dbcsr_make_index_local_row 6450 14.4 0.003 0.004 0.003 0.004 dbcsr_get_local_cols 3882 14.1 0.003 0.003 0.003 0.003 dbcsr_mm_sched_init 2150 16.4 0.003 0.003 0.003 0.003 mp_isend_dm3 1016 13.7 0.003 0.003 0.003 0.003 dbcsr_get_local_rows 3882 14.1 0.003 0.003 0.003 0.003 mp_environ_l 1272 14.6 0.003 0.003 0.003 0.003 pw_grid_remap 4 8.0 0.002 0.002 0.003 0.003 write_particle_coordinates 11 5.9 0.000 0.003 0.000 0.003 mp_environ_c 1171 15.6 0.003 0.003 0.003 0.003 mp_rank_compare 1171 15.6 0.003 0.003 0.003 0.003 cp_fm_init_random 1 8.0 0.003 0.003 0.003 0.003 write_restart 10 4.0 0.000 0.002 0.001 0.003 dbcsr_hadamard_product 98 13.0 0.001 0.002 0.003 0.003 scf_c_create 1 3.0 0.003 0.003 0.003 0.003 mp_comm_compare 1174 15.6 0.002 0.003 0.002 0.003 pw_pool_create_pw 2356 11.8 0.002 0.002 0.002 0.003 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.002 0.002 dbcsr_gershgorin_norm 46 11.0 0.000 0.000 0.002 0.002 topology_generate_bond_3 1 5.0 0.001 0.001 0.002 0.002 scf_c_write_parameters 1 3.0 0.000 0.002 0.000 0.002 qs_scf_loop_print 105 7.5 0.002 0.002 0.002 0.002 buffer_matrices_ensure_size 4300 14.4 0.002 0.002 0.002 0.002 distribute_molecules_2d 1 4.0 0.002 0.002 0.002 0.002 mp_max_i 396 1.6 0.002 0.002 0.002 0.002 mp_bcast_iv 25 4.2 0.002 0.002 0.002 0.002 cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.002 write_mo_set_to_restart 105 7.5 0.002 0.002 0.002 0.002 build_neighbor_lists_sab_core 11 7.9 0.002 0.002 0.002 0.002 ot_scf_read_input 11 7.9 0.000 0.000 0.001 0.002 coordinate_control 1 3.0 0.000 0.000 0.002 0.002 coordinate_control_READ_COORDI 1 4.0 0.001 0.001 0.002 0.002 optimize_load_list 11 11.9 0.000 0.000 0.001 0.002 create_replicated_col_vec_from 116 13.4 0.000 0.000 0.002 0.002 create_replicated_row_vec_from 116 13.4 0.000 0.001 0.001 0.002 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.001 0.001 ot_readwrite_input 11 8.9 0.000 0.001 0.000 0.001 pw_poisson_rebuild 116 11.3 0.001 0.001 0.001 0.001 build_fist_neighbor_lists 1 6.0 0.000 0.000 0.001 0.001 mp_bcast_im 117 14.3 0.001 0.001 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 mp_bcast_i3 11 12.9 0.001 0.001 0.001 0.001 dbcsr_get_global_row_map 2150 13.4 0.001 0.001 0.001 0.001 topology_connectivity_pack 1 3.0 0.000 0.000 0.001 0.001 connectivity_control_check_ele 1 4.0 0.001 0.001 0.001 0.001 topology_generate_bond_1 1 5.0 0.001 0.001 0.001 0.001 mp_allgather_l 121 12.6 0.001 0.001 0.001 0.001 destroy_preconditioner 1 3.0 0.000 0.001 0.000 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 dbcsr_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 init_cube_info 4 6.0 0.001 0.001 0.001 0.001 mp_sum_im3 4 9.0 0.001 0.001 0.001 0.001 external_read_density 11 6.9 0.001 0.001 0.001 0.001 update_input 1 5.0 0.000 0.000 0.001 0.001 pw_grid_distribute 4 8.0 0.001 0.001 0.001 0.001 read_atoms_input 1 5.0 0.001 0.001 0.001 0.001 cp_fm_to_fm_matrix 21 7.9 0.001 0.001 0.001 0.001 topology_connectivity_pack_5 1 4.0 0.001 0.001 0.001 0.001 write_mo_dependent_results 11 7.9 0.001 0.001 0.001 0.001 mp_sum_root_iv 11 12.9 0.000 0.001 0.000 0.001 update_subsys 1 6.0 0.000 0.000 0.001 0.001 release_fast_vec_access 3332 15.0 0.001 0.001 0.001 0.001 restraint_control 11 3.9 0.000 0.000 0.001 0.001 dbcsr_mm_sched_finalize 2150 18.4 0.000 0.001 0.000 0.001 section_coord_val_set 1 7.0 0.001 0.001 0.001 0.001 dump_info_core_hamiltonian 22 6.9 0.001 0.001 0.001 0.001 cp_fm_scale_and_add 24 9.0 0.001 0.001 0.001 0.001 calculate_atom_vxc_lda 10 11.0 0.000 0.001 0.000 0.001 dbcsr_mm_hostdrv_init 2150 17.4 0.000 0.001 0.000 0.001 qs_efield_local_operator 116 10.3 0.000 0.001 0.000 0.001 pw_create 373 12.8 0.000 0.000 0.000 0.000 rs_grid_create_descriptor 4 6.0 0.000 0.000 0.000 0.000 qs_efield_berry_phase 116 10.3 0.000 0.000 0.000 0.000 topology_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000 mp_sync 4 7.0 0.000 0.000 0.000 0.000 mp_max_l 22 1.8 0.000 0.000 0.000 0.000 init_interaction_radii 1 3.0 0.000 0.000 0.000 0.000 setup_velocities 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 qs_scf_ensure_mos 11 5.9 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 mp_sum_im 5 6.8 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 mp_sum_lv 20 3.2 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 write_structure_data 12 4.8 0.000 0.000 0.000 0.000 qs_scf_post_charges 11 6.9 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 mp_sum_partial_im 11 12.9 0.000 0.000 0.000 0.000 create_destination_list 11 11.9 0.000 0.000 0.000 0.000 sg_erf 5 10.0 0.000 0.000 0.000 0.000 update_motion 1 6.0 0.000 0.000 0.000 0.000 topology_coordinate_pack 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 create_grid_atom 2 9.0 0.000 0.000 0.000 0.000 remove_restart_info 1 2.0 0.000 0.000 0.000 0.000 dbcsr_finalize_lib 1 2.0 0.000 0.000 0.000 0.000 mp_comm_dup 8 6.5 0.000 0.000 0.000 0.000 dbcsr_filter_anytype 160 9.6 0.000 0.000 0.000 0.000 rs_grid_create *** WARNING in input/input_keyword_types.F:286 :: keyword MEMORY_USAGE *** *** assumed undefined type by default *** *** WARNING in input/input_keyword_types.F:286 :: keyword XC_FUNCTIONALS *** *** assumed undefined type by default *** SIRIUS 6.4.4, git hash: 69706293412751fc66298bef2305ad62bbe6ffd6 15 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 qs_scf_post_transport 11 8.9 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_local_stress 11 8.9 0.000 0.000 0.000 0.000 topology_connectivity_pack_9 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 check_generate_mol 1 6.0 0.000 0.000 0.000 0.000 balance_global_list 11 12.9 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: -550.50556087855773 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.006 0.007 81.526 81.526 qs_mol_dyn_low 1 2.0 0.005 0.005 81.348 81.352 qs_forces 11 3.9 0.001 0.001 81.175 81.175 qs_energies 11 4.9 0.001 0.001 74.355 74.356 scf_env_do_scf 11 5.9 0.001 0.001 67.716 67.717 scf_env_do_scf_inner_loop 105 6.5 0.006 0.013 63.936 63.937 velocity_verlet 10 3.0 0.001 0.001 47.860 47.867 qs_rho_update_rho 116 7.6 0.001 0.001 38.135 38.136 calculate_rho_elec 116 8.6 33.340 33.623 38.134 38.135 rebuild_ks_matrix 116 8.3 0.001 0.001 30.797 30.804 qs_ks_build_kohn_sham_matrix 116 9.3 0.017 0.018 30.796 30.804 qs_ks_update_qs_env 116 7.6 0.001 0.001 27.095 27.102 sum_up_and_integrate 116 10.3 0.029 0.030 26.268 26.286 integrate_v_rspace_low 116 11.3 22.768 22.995 26.239 26.256 dbcsr_multiply_generic 2150 12.4 0.101 0.103 6.025 6.038 pw_transfer 1403 11.6 0.081 0.082 5.736 5.797 fft_wrap_pw1pw2 1171 12.6 0.010 0.010 5.547 5.606 qs_scf_new_mos 105 7.5 0.001 0.001 5.157 5.168 qs_scf_loop_do_ot 105 8.5 0.001 0.001 5.156 5.167 density_rs2pw 116 9.6 0.007 0.007 4.057 5.067 fft_wrap_pw1pw2_140 475 13.2 0.391 0.402 4.907 5.000 ot_scf_mini 105 9.5 0.002 0.002 4.705 4.709 init_scf_run 11 5.9 0.000 0.001 4.128 4.128 scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.128 4.128 fft3d_ps 1171 14.6 2.676 2.784 3.777 3.828 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.770 3.771 init_scf_loop 11 6.9 0.000 0.000 3.769 3.770 wfi_extrapolate 11 7.9 0.001 0.001 3.718 3.718 multiply_cannon 2150 13.4 0.167 0.170 3.394 3.460 rs_pw_transfer 950 11.9 0.013 0.014 2.318 3.401 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.904 3.042 multiply_cannon_loop 2150 14.4 0.071 0.075 2.966 3.002 ot_mini 105 10.5 0.001 0.001 2.787 2.791 potential_pw2rs 116 12.3 0.009 0.009 2.437 2.442 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 2.406 2.406 rs_pw_transfer_RS2PW_140 127 11.5 0.357 0.390 1.142 2.223 mp_waitany 3048 13.7 0.997 2.120 0.997 2.120 multiply_cannon_multrec 8600 15.4 1.903 1.955 1.915 1.968 make_m2s 4300 13.4 0.057 0.059 1.823 1.871 qs_ot_get_derivative 105 11.5 0.001 0.001 1.731 1.735 build_core_ppl_forces 11 5.9 1.588 1.690 1.588 1.690 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 1.498 1.569 mp_waitall_1 91634 16.6 1.435 1.545 1.435 1.545 qs_vxc_create 116 10.3 0.002 0.002 1.496 1.523 xc_vxc_pw_create 116 11.3 0.092 0.096 1.494 1.521 rs_distribute_matrix 243 10.9 0.349 0.376 1.174 1.376 xc_rho_set_and_dset_create 116 12.3 0.003 0.004 1.284 1.349 make_images 4300 14.4 0.182 0.186 1.309 1.349 xc_functional_eval 116 13.3 1.252 1.319 1.252 1.319 ot_diis_step 105 11.5 0.004 0.004 1.049 1.049 build_core_ppl 11 7.9 0.956 1.007 0.956 1.007 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 0.986 0.993 apply_single 116 13.6 0.000 0.000 0.986 0.993 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.843 0.916 mp_alltoall_d11v 2106 13.8 0.685 0.835 0.685 0.835 dbcsr_finalize 5430 13.5 0.044 0.045 0.684 0.780 prepare_preconditioner 11 7.9 0.000 0.000 0.777 0.779 make_preconditioner 11 8.9 0.000 0.000 0.777 0.779 rs_pw_transfer_PW2RS_140 127 13.9 0.340 0.354 0.734 0.749 qs_ot_get_p 116 10.4 0.001 0.001 0.737 0.744 pw_scatter_p 580 15.2 0.736 0.742 0.736 0.742 multiply_cannon_metrocomm3 8600 15.4 0.024 0.025 0.694 0.738 dbcsr_merge_all 2989 14.6 0.221 0.287 0.607 0.704 build_kinetic_matrix_low 22 6.9 0.641 0.679 0.653 0.690 build_overlap_matrix_low 22 6.9 0.631 0.667 0.642 0.678 mp_alltoall_z22v 1171 16.6 0.588 0.659 0.588 0.659 make_full_inverse_cholesky 11 9.9 0.000 0.000 0.619 0.636 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 0.630 0.633 mp_sum_d 4062 12.0 0.379 0.615 0.379 0.615 pw_gather_p 591 14.1 0.581 0.591 0.581 0.591 x_to_yz 580 16.1 0.293 0.310 0.564 0.572 make_images_data 4300 15.4 0.044 0.046 0.518 0.564 yz_to_x 591 15.1 0.204 0.228 0.521 0.558 qs_create_task_list 11 7.9 0.000 0.000 0.530 0.534 generate_qs_task_list 11 8.9 0.320 0.347 0.530 0.534 hybrid_alltoall_any 4453 16.3 0.146 0.234 0.476 0.520 calculate_dm_sparse 116 9.5 0.001 0.001 0.506 0.517 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.508 0.511 pw_poisson_solve 116 10.3 0.143 0.145 0.468 0.468 fft_wrap_pw1pw2_50 232 14.0 0.038 0.040 0.457 0.466 build_core_ppnl_forces 11 5.9 0.421 0.461 0.421 0.461 dbcsr_make_dense_low 7309 15.5 0.042 0.043 0.413 0.430 dbcsr_make_images_dense 3718 14.7 0.032 0.032 0.391 0.408 calculate_rho_core 11 7.9 0.017 0.018 0.305 0.382 make_dense_data 7309 16.5 0.289 0.304 0.354 0.370 dbcsr_complete_redistribute 329 12.2 0.209 0.220 0.337 0.359 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.357 0.357 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.352 0.352 rs_grid_zero 602 10.7 0.298 0.307 0.298 0.307 make_images_pack 4300 15.4 0.284 0.293 0.295 0.305 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.293 0.295 qs_ot_p2m_diag 50 11.0 0.009 0.009 0.287 0.288 calculate_ecore_overlap 22 5.9 0.000 0.000 0.145 0.285 cp_fm_cholesky_invert 11 10.9 0.248 0.271 0.248 0.271 pw_copy 928 12.7 0.262 0.265 0.262 0.265 copy_dbcsr_to_fm 153 11.3 0.002 0.003 0.256 0.259 multiply_cannon_metrocomm1 8600 15.4 0.010 0.011 0.213 0.249 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.225 0.248 distribute_tasks 11 9.9 0.069 0.072 0.210 0.234 mp_sum_l 10230 13.5 0.190 0.221 0.190 0.221 dbcsr_create_new 30599 14.9 0.144 0.146 0.215 0.219 tree_to_linear_d 1052 14.6 0.178 0.210 0.178 0.210 pw_integral_ab 116 11.3 0.183 0.184 0.198 0.200 rs_pw_transfer_PW2RS_50 116 14.3 0.095 0.095 0.174 0.189 mp_allgather_i34 2150 14.4 0.095 0.181 0.095 0.181 cp_dbcsr_syevd 50 12.0 0.003 0.004 0.178 0.178 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.152 0.177 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.175 0.177 make_images_sizes 4300 15.4 0.005 0.005 0.135 0.170 dbcsr_data_copy_aa2 1195 14.0 0.142 0.168 0.142 0.168 mp_alltoall_i44 4300 16.4 0.130 0.165 0.130 0.165 arnoldi_extremal 116 11.4 0.001 0.001 0.162 0.163 arnoldi_normal_ev 116 12.4 0.002 0.003 0.161 0.162 rs_pw_transfer_RS2PW_50 116 11.6 0.083 0.084 0.149 0.150 cp_fm_diag_elpa 50 13.0 0.000 0.000 0.150 0.150 cp_fm_diag_elpa_base 50 14.0 0.144 0.146 0.149 0.150 fft_wrap_pw1pw2_20 232 14.0 0.010 0.010 0.140 0.148 dbcsr_dot_sd 1166 11.9 0.093 0.095 0.136 0.142 pw_axpy 580 10.6 0.138 0.141 0.138 0.141 ot_scf_init 11 7.9 0.001 0.001 0.131 0.135 cp_fm_cholesky_decompose 22 10.9 0.129 0.134 0.129 0.134 make_basis_sm 11 9.8 0.000 0.000 0.121 0.124 dbcsr_make_dense 1732 13.9 0.008 0.008 0.122 0.123 dbcsr_add_d 1679 12.8 0.002 0.002 0.121 0.123 build_core_ppnl 11 7.9 0.111 0.122 0.111 0.122 dbcsr_add_anytype 1679 13.8 0.037 0.038 0.119 0.121 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 0.114 0.116 build_subspace 116 13.4 0.007 0.007 0.112 0.113 reorthogonalize_vectors 10 9.0 0.000 0.000 0.110 0.112 dbcsr_destroy 29584 14.1 0.040 0.041 0.095 0.111 dbcsr_copy 2125 11.8 0.073 0.075 0.108 0.110 rot_ana 1 3.0 0.000 0.001 0.109 0.109 diamat_all 1 4.0 0.109 0.109 0.109 0.109 dbcsr_special_finalize 6450 15.4 0.016 0.016 0.105 0.107 dbcsr_data_release 153936 16.1 0.088 0.104 0.088 0.104 dbcsr_matrix_vector_mult 1666 14.0 0.012 0.012 0.099 0.100 dbcsr_make_undense 1732 13.9 0.058 0.059 0.095 0.097 qs_init_subsys 1 2.0 0.001 0.001 0.096 0.096 cp_fm_upper_to_full 72 14.2 0.067 0.091 0.067 0.091 dbcsr_iterator_start 32895 15.9 0.076 0.076 0.088 0.089 dbcsr_desymmetrize_deep 153 12.3 0.014 0.015 0.084 0.089 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.086 0.087 calculate_w_matrix_ot 11 6.9 0.000 0.000 0.086 0.087 load_balance_distributed 11 10.9 0.000 0.000 0.060 0.087 compute_load_list 22 11.9 0.026 0.027 0.058 0.085 mp_alltoall_i22 621 13.8 0.058 0.081 0.058 0.081 dbcsr_make_untransposed_blocks 2581 13.3 0.064 0.072 0.073 0.080 quick_finalize 7759 16.2 0.031 0.031 0.077 0.079 get_current_loads 110 11.7 0.020 0.021 0.052 0.079 integrate_v_core_rspace 11 7.9 0.009 0.010 0.073 0.075 qs_env_setup 1 3.0 0.000 0.000 0.071 0.071 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.070 0.071 pw_env_rebuild 1 5.0 0.000 0.000 0.070 0.071 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.068 0.068 calculate_first_density_matrix 1 7.0 0.000 0.000 0.068 0.068 calculate_ptrace_kp 232 9.3 0.001 0.001 0.067 0.068 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.062 0.063 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.060 0.063 mp_alltoall_l 121 12.6 0.032 0.060 0.032 0.060 mp_sum_dm 460 4.9 0.052 0.060 0.052 0.060 cp_gemm 81 9.0 0.000 0.000 0.059 0.060 cp_gemm_fm_gemm 81 10.0 0.000 0.000 0.059 0.060 cp_fm_gemm 81 11.0 0.059 0.060 0.059 0.060 create_local_tasks 11 10.9 0.033 0.038 0.058 0.059 md_write_output 11 3.9 0.005 0.036 0.008 0.059 dbcsr_iterator_stop 32895 15.9 0.050 0.051 0.057 0.058 md_output 10 3.0 0.000 0.000 0.009 0.058 merge_index 2989 15.6 0.056 0.057 0.056 0.057 dbcsr_make_index_exist 30599 15.9 0.055 0.057 0.055 0.057 dbcsr_sort_indices 13314 16.4 0.053 0.056 0.053 0.056 update_particle_set 20 4.0 0.000 0.000 0.048 0.054 dbcsr_mm_multrec_init 2150 14.4 0.003 0.004 0.051 0.052 setup_buffer_matrices 4300 14.4 0.013 0.013 0.050 0.051 dbcsr_mm_csr_init 2150 15.4 0.033 0.033 0.047 0.049 multiply_cannon_metrocomm4 6450 15.4 0.023 0.023 0.047 0.048 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.028 0.028 0.044 0.046 dbcsr_data_new 82683 15.7 0.045 0.046 0.045 0.046 setup_rec_index_2d 4300 14.4 0.045 0.046 0.045 0.046 pw_grid_setup 4 6.0 0.000 0.000 0.046 0.046 pw_grid_setup_internal 4 7.0 0.001 0.001 0.046 0.046 pw_zero 116 10.6 0.044 0.045 0.044 0.045 get_fft_scratch 1172 15.6 0.044 0.045 0.044 0.045 dbcsr_new_transposed 933 13.3 0.010 0.010 0.044 0.044 rs_pw_transfer_PW2RS_20 116 14.3 0.023 0.024 0.039 0.042 rs_pw_transfer_RS2PW_20 116 11.6 0.021 0.021 0.038 0.040 dbcsr_add_wm_from_matrix 431 12.9 0.003 0.003 0.038 0.039 fft3d_s 1 2.0 0.000 0.000 0.039 0.039 mp_isend_dv 18259 16.3 0.035 0.038 0.035 0.038 fft_wrap_pw1pw2_10 232 14.0 0.004 0.004 0.033 0.036 dbcsr_fill_wm_from_matrix 431 13.9 0.033 0.034 0.035 0.035 dbcsr_set 4138 14.9 0.004 0.004 0.033 0.034 pw_grid_sort 4 8.0 0.022 0.023 0.032 0.032 mp_sum_dv 6489 15.2 0.029 0.032 0.029 0.032 dbcsr_zero 4236 15.8 0.030 0.030 0.030 0.030 dbcsr_col_vec_to_rep_row 1666 15.0 0.007 0.007 0.025 0.029 multiply_cannon_metrocomm2 4300 15.4 0.013 0.013 0.027 0.028 create_qs_kind_set 1 2.0 0.000 0.000 0.027 0.028 read_qs_kind 2 3.0 0.015 0.016 0.027 0.028 dbcsr_make_dists_dense 1859 13.7 0.020 0.021 0.026 0.027 mp_bcast_b 1781 13.7 0.017 0.026 0.017 0.026 mp_alltoall_l11v 11 11.9 0.024 0.026 0.024 0.026 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.026 0.026 dbcsr_reserve_blocks 728 14.3 0.019 0.021 0.023 0.025 dbcsr_switch_data_area 18430 16.4 0.016 0.017 0.024 0.025 init_qs_kind_set 1 3.0 0.000 0.000 0.024 0.024 init_qs_kind 2 4.0 0.000 0.000 0.024 0.024 init_orb_basis_set 2 5.0 0.000 0.000 0.024 0.024 init_cphi_and_sphi 2 6.0 0.024 0.024 0.024 0.024 dbcsr_make_index_list 6450 14.4 0.023 0.023 0.023 0.023 write_trajectory 44 4.9 0.001 0.001 0.003 0.022 copy_fm_to_dbcsr_bc 176 12.2 0.011 0.013 0.021 0.022 dbcsr_work_create 11564 14.7 0.016 0.017 0.022 0.022 mp_isendrecv_dv 4872 14.0 0.021 0.022 0.021 0.022 compute_max_radius 1 6.0 0.021 0.021 0.021 0.021 dbcsr_merge_single_wm 836 14.5 0.008 0.008 0.021 0.021 write_particle_coordinates 11 5.9 0.003 0.021 0.003 0.021 calculate_atom 2 9.0 0.000 0.000 0.021 0.021 calculate_atom_restricted 2 10.0 0.020 0.020 0.021 0.021 external_control 115 7.1 0.000 0.000 0.013 0.020 mp_isend_iv 22059 16.4 0.018 0.020 0.018 0.020 build_neighbor_lists_sab_all 11 7.9 0.019 0.019 0.019 0.019 arnoldi_init 116 13.4 0.001 0.002 0.019 0.019 dbcsr_matrix_vector_mult_local 1666 15.0 0.015 0.015 0.019 0.019 dbcsr_copy_into_existing 22 7.9 0.017 0.018 0.017 0.018 dbcsr_redistribute 139 14.6 0.006 0.006 0.017 0.018 mp_sum_b 3751 13.7 0.018 0.018 0.018 0.018 dbcsr_work_destroy_all 11564 15.7 0.013 0.013 0.017 0.017 build_neighbor_lists_sac_ppl 11 7.9 0.016 0.017 0.016 0.017 compute_evals 116 13.4 0.016 0.017 0.016 0.017 copy_dbcsr_to_fm_bc 153 12.3 0.016 0.016 0.016 0.016 rs_pw_transfer_PW2RS_10 116 14.3 0.008 0.008 0.015 0.016 mp_irecv_dv 18766 16.3 0.012 0.015 0.012 0.015 rs_pw_transfer_RS2PW_10 116 11.6 0.007 0.008 0.014 0.014 load_balance_replicated 11 10.9 0.004 0.005 0.014 0.014 build_neighbor_lists_sab_orb 11 7.9 0.014 0.014 0.014 0.014 dbcsr_distribution_new 11787 14.0 0.013 0.014 0.013 0.014 cp_fm_create 225 11.7 0.012 0.013 0.012 0.013 dbcsr_iterator_seek 32895 16.9 0.013 0.013 0.013 0.013 multiply_cannon_multrec_finali 2150 16.4 0.003 0.004 0.012 0.013 pw_scale 116 10.3 0.012 0.013 0.012 0.013 parser_read_line 2733 4.0 0.001 0.001 0.012 0.013 mp_alltoall_i11v 1557 13.9 0.007 0.012 0.007 0.012 fill_hash_tables 2150 16.4 0.011 0.012 0.011 0.012 dbcsr_sort_data 836 15.5 0.012 0.012 0.012 0.012 parser_read_line_low 5 5.0 0.003 0.008 0.012 0.012 create_fast_row_vec_access 1666 15.0 0.002 0.002 0.011 0.011 create_fast_col_vec_access 1666 15.0 0.002 0.002 0.010 0.011 mp_irecv_iv 22070 16.4 0.009 0.010 0.009 0.010 build_neighbor_lists_sap_ppnl 11 7.9 0.008 0.010 0.008 0.010 broadcast_input_information 5 6.0 0.000 0.000 0.009 0.010 cp_dbcsr_cholesky_decompose 11 12.9 0.003 0.003 0.010 0.010 create_fast_row_vec_access_d 1666 16.0 0.006 0.006 0.009 0.010 sort_shells 4 9.0 0.009 0.010 0.009 0.010 dbcsr_mm_multrec_finalize 2150 17.4 0.008 0.008 0.009 0.009 dbcsr_cholesky_invert 11 12.9 0.003 0.004 0.009 0.009 create_fast_col_vec_access_d 1666 16.0 0.005 0.005 0.009 0.009 pw_grid_assign 4 8.0 0.009 0.009 0.009 0.009 mp_bcast_dv 1666 16.0 0.005 0.009 0.005 0.009 dbcsr_reserve_all_blocks 640 14.1 0.001 0.001 0.008 0.009 dbcsr_make_dbcsr_index 13479 16.4 0.009 0.009 0.009 0.009 mp_sum_iv 262 11.4 0.007 0.008 0.007 0.008 Gram_Schmidt_ortho_d 1550 14.0 0.002 0.003 0.007 0.008 dbcsr_get_data_size_used 5114 14.7 0.007 0.007 0.007 0.007 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.007 0.007 qs_rho_rebuild 11 8.9 0.000 0.000 0.007 0.007 cp_fm_triangular_multiply 11 10.8 0.005 0.007 0.005 0.007 mp_bcast_i 105 3.0 0.006 0.007 0.006 0.007 dbcsr_scale_anytype 1901 14.8 0.004 0.005 0.005 0.006 dbcsr_scale_d 222 13.5 0.000 0.000 0.005 0.006 make_full_kinetic 11 9.9 0.000 0.000 0.006 0.006 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.005 0.006 mp_max_l 22 1.8 0.005 0.006 0.005 0.006 dbcsr_index_prune_deleted 5577 15.7 0.005 0.006 0.005 0.006 DGKS_ortho_d 1550 14.0 0.002 0.003 0.005 0.005 mp_cart_create 158 13.2 0.005 0.005 0.005 0.005 dbcsr_scale_by_vector_anytype 205 11.2 0.004 0.004 0.004 0.005 transpose_index_local 933 14.3 0.003 0.003 0.004 0.005 mp_maxloc_dv 1115 1.0 0.004 0.005 0.004 0.005 mp_bcast_av 557 1.0 0.002 0.002 0.004 0.004 mp_cart_sub 308 13.3 0.004 0.004 0.004 0.004 dbcsr_make_index_local_row 6450 14.4 0.004 0.004 0.004 0.004 dbcsr_get_local_cols 3882 14.1 0.004 0.004 0.004 0.004 dbcsr_mm_sched_init 2150 16.4 0.003 0.003 0.004 0.004 dbcsr_get_local_rows 3882 14.1 0.004 0.004 0.004 0.004 wfs_update 11 5.9 0.000 0.000 0.004 0.004 mp_bcast_am 5 7.0 0.003 0.003 0.004 0.004 mp_isend_dm3 1016 13.7 0.003 0.003 0.003 0.003 pw_grid_remap 4 8.0 0.002 0.002 0.003 0.003 mp_environ_l 1272 14.6 0.003 0.003 0.003 0.003 mp_rank_compare 1171 15.6 0.003 0.003 0.003 0.003 cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.003 mp_environ_c 1171 15.6 0.003 0.003 0.003 0.003 pw_pool_create_pw 2356 11.8 0.002 0.003 0.003 0.003 mp_irecv_dm3 1016 13.7 0.002 0.003 0.002 0.003 dbcsr_hadamard_product 98 13.0 0.002 0.002 0.003 0.003 cp_fm_init_random 1 8.0 0.003 0.003 0.003 0.003 write_restart 10 4.0 0.000 0.002 0.001 0.003 topology_control 1 2.0 0.000 0.000 0.003 0.003 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.002 0.003 atom_int_setup 2 9.0 0.003 0.003 0.003 0.003 create_replicated_col_vec_from 116 13.4 0.000 0.000 0.002 0.003 mp_comm_compare 1174 15.6 0.002 0.003 0.002 0.003 pw_pool_give_back_pw 2795 12.0 0.002 0.002 0.002 0.002 scf_post_calculation_gpw 11 5.9 0.000 0.000 0.002 0.002 buffer_matrices_ensure_size 4300 14.4 0.002 0.002 0.002 0.002 dbcsr_gershgorin_norm 46 11.0 0.000 0.000 0.002 0.002 create_replicated_row_vec_from 116 13.4 0.000 0.001 0.002 0.002 mp_comm_dup 8 6.5 0.002 0.002 0.002 0.002 mp_max_i 396 1.6 0.002 0.002 0.002 0.002 scf_c_write_parameters 1 3.0 0.000 0.002 0.000 0.002 qs_scf_loop_print 105 7.5 0.002 0.002 0.002 0.002 optimize_load_list 11 11.9 0.000 0.000 0.001 0.002 write_mo_set_to_restart 105 7.5 0.002 0.002 0.002 0.002 build_neighbor_lists_sab_core 11 7.9 0.002 0.002 0.002 0.002 write_available_results 11 6.9 0.000 0.000 0.002 0.002 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.001 0.002 pw_poisson_rebuild 116 11.3 0.001 0.001 0.001 0.001 dbcsr_get_global_row_map 2150 13.4 0.001 0.001 0.001 0.001 mp_bcast_i3 11 12.9 0.001 0.001 0.001 0.001 connectivity_control 1 3.0 0.000 0.000 0.001 0.001 mp_bcast_im 117 14.3 0.001 0.001 0.001 0.001 mp_bcast_iv 25 4.2 0.001 0.001 0.001 0.001 cp_fm_release 230 11.4 0.000 0.001 0.000 0.001 dbcsr_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 mp_sum_im3 4 9.0 0.001 0.001 0.001 0.001 ot_scf_read_input 11 7.9 0.000 0.000 0.001 0.001 topology_generate_bond 1 4.0 0.000 0.000 0.001 0.001 write_mo_free_results 11 7.9 0.001 0.001 0.001 0.001 dbcsr_mm_sched_finalize 2150 18.4 0.001 0.001 0.001 0.001 mp_allgather_l 121 12.6 0.001 0.001 0.001 0.001 mp_comm_free 472 13.0 0.001 0.001 0.001 0.001 ot_readwrite_input 11 8.9 0.000 0.001 0.000 0.001 update_input 1 5.0 0.000 0.000 0.001 0.001 qs_scf_print_scf_summary 11 7.9 0.000 0.001 0.000 0.001 init_cube_info 4 6.0 0.001 0.001 0.001 0.001 release_fast_vec_access 3332 15.0 0.001 0.001 0.001 0.001 mp_sum_root_iv 11 12.9 0.000 0.001 0.000 0.001 pw_grid_distribute 4 8.0 0.001 0.001 0.001 0.001 cp_fm_to_fm_matrix 21 7.9 0.001 0.001 0.001 0.001 dbcsr_mm_hostdrv_init 2150 17.4 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 update_subsys 1 6.0 0.000 0.000 0.001 0.001 read_atoms_input 1 5.0 0.001 0.001 0.001 0.001 topology_generate_bond_3 1 5.0 0.000 0.000 0.001 0.001 scf_env_release 3 4.0 0.000 0.000 0.000 0.001 dump_info_core_hamiltonian 22 6.9 0.001 0.001 0.001 0.001 section_coord_val_set 1 7.0 0.001 0.001 0.001 0.001 destroy_preconditioner 1 3.0 0.000 0.001 0.000 0.001 build_fist_neighbor_lists 1 6.0 0.000 0.000 0.001 0.001 rs_grid_create_descriptor 4 6.0 0.000 0.000 0.000 0.001 cp_fm_scale_and_add 24 9.0 0.001 0.001 0.001 0.001 write_mo_dependent_results 11 7.9 0.000 0.000 0.000 0.001 pw_create 373 12.8 0.000 0.001 0.000 0.001 build_neighbor_lists 1 7.0 0.000 0.001 0.001 0.001 calculate_atom_vxc_lda 10 11.0 0.000 0.000 0.000 0.000 restraint_control 11 3.9 0.000 0.000 0.000 0.000 mp_sync 4 7.0 0.000 0.000 0.000 0.000 qs_efield_berry_phase 116 10.3 0.000 0.000 0.000 0.000 qs_efield_local_operator 116 10.3 0.000 0.000 0.000 0.000 qs_scf_ensure_mos 11 5.9 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 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 fix_atom_control 11 3.9 0.000 0.000 0.000 0.000 initialize_velocities 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_sum_im 5 6.8 0.000 0.000 0.000 0.000 mp_sum_i 12 4.6 0.000 0.000 0.000 0.000 create_local_fixd_list 11 4.9 0.000 0.000 0.000 0.000 create_grid_atom 2 9.0 0.000 0.000 0.000 0.000 qs_energies_properties 11 5.9 0.000 0.000 0.000 0.000 update_motion 1 6.0 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 connectivity_control_check_ele 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 mp_sum_partial_im 11 12.9 0.000 0.000 0.000 0.000 qs_scf_post_transport 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 qs_scf_post_ps_implicit 11 8.9 0.000 0.000 0.000 0.000 atom2d_build 11 7.9 0.000 0.000 0.000 0.000 calculate_ecore_self *** WARNING in input/input_keyword_types.F:286 :: keyword MEMORY_USAGE *** *** assumed undefined type by default *** *** WARNING in input/input_keyword_types.F:286 :: keyword XC_FUNCTIONALS *** *** assumed undefined type by default *** SIRIUS 6.4.4, git hash: 69706293412751fc66298bef2305ad62bbe6ffd6 22 5.9 0.000 0.000 0.000 0.000 topology_connectivity_pack_2 1 4.0 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 cp_fm_redistribute_start 50 14.0 0.000 0.000 0.000 0.000 atom_ppint_setup 2 9.0 0.000 0.000 0.000 0.000 rs_grid_create 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 mp_max_r 1 2.0 0.000 0.000 0.000 0.000 distribute_molecules_2d 1 4.0 0.000 0.000 0.000 0.000 ------------------------------------------------------------------------------- The number of warnings for this run is : 4 ------------------------------------------------------------------------------- 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: -550.50556087855864 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.012 86.026 86.026 qs_mol_dyn_low 1 2.0 0.005 0.005 85.856 85.860 qs_forces 11 3.9 0.001 0.001 85.808 85.808 qs_energies 11 4.9 0.001 0.001 78.261 78.261 scf_env_do_scf 11 5.9 0.001 0.001 70.915 70.915 scf_env_do_scf_inner_loop 105 6.5 0.007 0.013 66.476 66.476 velocity_verlet 10 3.0 0.001 0.001 50.991 51.000 qs_rho_update_rho 116 7.6 0.001 0.001 40.157 40.158 calculate_rho_elec 116 8.6 34.920 36.019 40.156 40.157 rebuild_ks_matrix 116 8.3 0.001 0.001 31.495 31.500 qs_ks_build_kohn_sham_matrix 116 9.3 0.017 0.018 31.494 31.499 qs_ks_update_qs_env 116 7.6 0.001 0.001 27.807 27.813 sum_up_and_integrate 116 10.3 0.047 0.047 25.877 26.616 integrate_v_rspace_low 116 11.3 23.348 24.090 25.830 26.568 dbcsr_multiply_generic 2150 12.4 0.098 0.101 6.779 8.069 density_rs2pw 116 9.6 0.007 0.007 5.075 7.040 pw_transfer 1403 11.6 0.085 0.087 6.083 6.092 fft_wrap_pw1pw2 1171 12.6 0.010 0.010 5.891 5.898 qs_scf_new_mos 105 7.5 0.001 0.001 5.212 5.220 qs_scf_loop_do_ot 105 8.5 0.001 0.001 5.212 5.219 fft_wrap_pw1pw2_140 475 13.2 0.363 0.366 5.200 5.204 rs_pw_transfer 950 11.9 0.013 0.014 3.005 5.015 ot_scf_mini 105 9.5 0.002 0.002 4.742 4.746 mp_waitall_1 71650 16.7 2.546 4.545 2.546 4.545 init_scf_loop 11 6.9 0.000 0.000 4.421 4.421 init_scf_run 11 5.9 0.000 0.001 4.355 4.356 scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.355 4.355 fft3d_ps 1171 14.6 2.733 2.753 4.097 4.117 rs_pw_transfer_RS2PW_140 127 11.5 0.514 0.537 1.950 3.958 wfi_extrapolate 11 7.9 0.001 0.001 3.937 3.937 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.809 3.809 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.661 3.719 multiply_cannon 2150 13.4 0.167 0.169 3.057 3.358 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 2.860 2.860 ot_mini 105 10.5 0.001 0.001 2.798 2.801 multiply_cannon_loop 2150 14.4 0.041 0.042 2.541 2.544 potential_pw2rs 116 12.3 0.012 0.012 2.443 2.444 make_m2s 4300 13.4 0.051 0.052 2.104 2.263 multiply_cannon_multrec 4300 15.4 2.189 2.211 2.202 2.224 mp_sum_l 10230 13.5 0.871 2.165 0.871 2.165 build_core_ppl_forces 11 5.9 1.925 2.002 1.925 2.002 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 1.779 1.812 qs_ot_get_derivative 105 11.5 0.001 0.001 1.712 1.717 make_images 4300 14.4 0.332 0.364 1.546 1.700 qs_vxc_create 116 10.3 0.002 0.002 1.543 1.545 xc_vxc_pw_create 116 11.3 0.181 0.181 1.541 1.543 prepare_preconditioner 11 7.9 0.000 0.000 1.362 1.363 make_preconditioner 11 8.9 0.000 0.000 1.362 1.363 xc_rho_set_and_dset_create 116 12.3 0.004 0.004 1.326 1.332 xc_functional_eval 116 13.3 1.291 1.298 1.291 1.298 build_core_ppl 11 7.9 1.080 1.110 1.080 1.110 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.030 1.096 ot_diis_step 105 11.5 0.004 0.005 1.080 1.080 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.971 0.998 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 0.983 0.984 apply_single 116 13.6 0.000 0.000 0.982 0.984 hybrid_alltoall_any 4453 16.3 0.245 0.390 0.746 0.940 make_images_data 4300 15.4 0.042 0.044 0.718 0.916 build_kinetic_matrix_low 22 6.9 0.856 0.861 0.877 0.883 build_overlap_matrix_low 22 6.9 0.851 0.862 0.870 0.882 mp_alltoall_z22v 1171 16.6 0.796 0.818 0.796 0.818 pw_scatter_p 580 15.2 0.752 0.755 0.752 0.755 dbcsr_complete_redistribute 329 12.2 0.419 0.441 0.674 0.753 qs_ot_get_p 116 10.4 0.001 0.001 0.743 0.750 x_to_yz 580 16.1 0.303 0.305 0.707 0.723 qs_create_task_list 11 7.9 0.000 0.000 0.702 0.717 generate_qs_task_list 11 8.9 0.613 0.627 0.702 0.717 rs_pw_transfer_PW2RS_140 127 13.9 0.446 0.447 0.683 0.683 pw_poisson_solve 116 10.3 0.210 0.210 0.662 0.663 yz_to_x 591 15.1 0.249 0.251 0.640 0.651 pw_gather_p 591 14.1 0.615 0.622 0.615 0.622 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 0.617 0.619 calculate_dm_sparse 116 9.5 0.001 0.001 0.533 0.537 build_core_ppnl_forces 11 5.9 0.493 0.524 0.493 0.524 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.439 0.515 fft_wrap_pw1pw2_50 232 14.0 0.039 0.040 0.502 0.506 qs_ot_get_derivative_taylor 56 13.0 0.001 0.002 0.503 0.505 mp_allgather_i34 2150 14.4 0.188 0.493 0.188 0.493 dbcsr_make_dense_low 5450 15.5 0.033 0.034 0.478 0.484 copy_dbcsr_to_fm 153 11.3 0.003 0.003 0.480 0.481 cp_fm_cholesky_invert 11 10.9 0.392 0.443 0.392 0.443 dbcsr_make_images_dense 3718 14.7 0.023 0.023 0.430 0.438 make_dense_data 5450 16.5 0.374 0.380 0.432 0.436 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.410 0.410 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.325 0.402 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.353 0.354 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.346 0.348 pw_integral_ab 116 11.3 0.312 0.313 0.324 0.325 mp_sum_d 4054 12.0 0.196 0.308 0.196 0.308 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.306 0.308 calculate_rho_core 11 7.9 0.032 0.033 0.257 0.304 dbcsr_finalize 5303 13.6 0.053 0.054 0.295 0.300 qs_ot_p2m_diag 50 11.0 0.015 0.016 0.290 0.292 pw_copy 928 12.7 0.270 0.271 0.270 0.271 multiply_cannon_metrocomm1 4300 15.4 0.009 0.009 0.192 0.232 make_images_pack 4300 15.4 0.204 0.219 0.215 0.230 dbcsr_create_new 24197 14.8 0.142 0.145 0.221 0.225 dbcsr_merge_all 4695 14.8 0.092 0.094 0.214 0.217 dbcsr_dot_sd 1166 11.9 0.175 0.177 0.205 0.210 calculate_ecore_overlap 22 5.9 0.001 0.001 0.089 0.206 cp_dbcsr_syevd 50 12.0 0.003 0.003 0.184 0.184 cp_fm_upper_to_full 72 14.2 0.116 0.182 0.116 0.182 dbcsr_desymmetrize_deep 153 12.3 0.034 0.037 0.171 0.177 make_images_sizes 4300 15.4 0.005 0.005 0.114 0.171 cp_fm_cholesky_decompose 22 10.9 0.170 0.171 0.170 0.171 mp_alltoall_i22 621 13.8 0.092 0.169 0.092 0.169 mp_alltoall_i44 4300 16.4 0.110 0.167 0.110 0.167 arnoldi_extremal 116 11.4 0.001 0.001 0.164 0.164 arnoldi_normal_ev 116 12.4 0.002 0.002 0.162 0.163 rs_grid_zero 475 9.6 0.155 0.156 0.155 0.156 rs_pw_transfer_RS2PW_50 116 11.6 0.088 0.088 0.145 0.154 cp_fm_diag_elpa 50 13.0 0.000 0.000 0.151 0.151 cp_fm_diag_elpa_base 50 14.0 0.145 0.147 0.151 0.151 fft_wrap_pw1pw2_20 232 14.0 0.011 0.011 0.145 0.147 pw_axpy 580 10.6 0.144 0.146 0.144 0.146 make_basis_sm 11 9.8 0.000 0.000 0.138 0.139 dbcsr_copy 1998 11.9 0.058 0.058 0.135 0.138 dbcsr_make_dense 1732 13.9 0.008 0.008 0.134 0.137 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 0.135 0.136 dbcsr_add_d 1679 12.8 0.002 0.002 0.133 0.135 dbcsr_add_anytype 1679 13.8 0.044 0.046 0.131 0.133 dbcsr_make_undense 1732 13.9 0.087 0.088 0.126 0.128 reorthogonalize_vectors 10 9.0 0.000 0.000 0.126 0.127 rs_pw_transfer_PW2RS_50 116 14.3 0.084 0.085 0.125 0.126 mp_alltoall_d11v 1863 14.0 0.099 0.125 0.099 0.125 qs_init_subsys 1 2.0 0.001 0.001 0.122 0.122 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.120 0.121 build_core_ppnl 11 7.9 0.111 0.121 0.111 0.121 qs_env_setup 1 3.0 0.000 0.000 0.120 0.121 calculate_ptrace_kp 232 9.3 0.001 0.001 0.119 0.120 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.120 0.120 pw_env_rebuild 1 5.0 0.000 0.000 0.120 0.120 ot_scf_init 11 7.9 0.001 0.001 0.119 0.120 build_subspace 116 13.4 0.007 0.007 0.114 0.114 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.107 0.107 calculate_w_matrix_ot 11 6.9 0.001 0.001 0.107 0.107 dbcsr_special_finalize 4300 15.4 0.010 0.010 0.101 0.103 dbcsr_matrix_vector_mult 1666 14.0 0.012 0.012 0.100 0.102 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.094 0.097 pw_grid_setup 4 6.0 0.000 0.000 0.095 0.095 pw_grid_setup_internal 4 7.0 0.001 0.001 0.094 0.095 quick_finalize 4592 16.4 0.036 0.038 0.091 0.092 distribute_tasks 11 9.9 0.089 0.090 0.089 0.090 dbcsr_make_untransposed_blocks 2581 13.3 0.079 0.080 0.088 0.089 dbcsr_iterator_start 31025 15.8 0.070 0.072 0.084 0.086 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.051 0.052 0.080 0.081 multiply_cannon_metrocomm3 4300 15.4 0.007 0.008 0.071 0.078 dbcsr_sort_indices 10595 16.4 0.074 0.076 0.074 0.076 integrate_v_core_rspace 11 7.9 0.017 0.017 0.076 0.076 dbcsr_data_release 135322 15.9 0.066 0.069 0.066 0.069 dbcsr_data_copy_aa2 2400 15.2 0.067 0.068 0.067 0.068 dbcsr_make_index_exist 24197 15.8 0.066 0.068 0.066 0.068 cp_gemm 81 9.0 0.000 0.000 0.067 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 pw_grid_sort 4 8.0 0.047 0.047 0.066 0.067 dbcsr_iterator_stop 31025 15.8 0.054 0.057 0.061 0.064 dbcsr_destroy 23182 14.0 0.034 0.035 0.062 0.063 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.061 0.062 dbcsr_copy_into_existing 22 7.9 0.059 0.060 0.059 0.060 calculate_first_density_matrix 1 7.0 0.000 0.000 0.058 0.058 pw_zero 116 10.6 0.046 0.052 0.046 0.052 setup_rec_index_2d 4300 14.4 0.050 0.052 0.050 0.052 dbcsr_add_wm_from_matrix 431 12.9 0.011 0.013 0.047 0.050 dbcsr_new_transposed 933 13.3 0.010 0.011 0.048 0.049 dbcsr_mm_multrec_init 2150 14.4 0.004 0.004 0.049 0.049 setup_buffer_matrices 4300 14.4 0.010 0.011 0.046 0.046 dbcsr_mm_csr_init 2150 15.4 0.032 0.033 0.045 0.046 dbcsr_data_new 74970 15.5 0.043 0.044 0.043 0.044 md_write_output 11 3.9 0.010 0.038 0.011 0.042 md_output 10 3.0 0.000 0.000 0.012 0.041 mp_sum_dm 460 4.9 0.031 0.041 0.031 0.041 dbcsr_reserve_blocks 728 14.3 0.034 0.035 0.040 0.040 build_neighbor_lists_sab_all 11 7.9 0.039 0.039 0.039 0.039 dbcsr_set 4138 14.9 0.004 0.004 0.038 0.038 update_particle_set 20 4.0 0.000 0.000 0.028 0.038 dbcsr_fill_wm_from_matrix 431 13.9 0.033 0.035 0.034 0.036 dbcsr_zero 4236 15.8 0.034 0.035 0.034 0.035 fft_wrap_pw1pw2_10 232 14.0 0.004 0.004 0.033 0.034 rs_pw_transfer_RS2PW_20 116 11.6 0.021 0.021 0.033 0.034 rs_pw_transfer_PW2RS_20 116 14.3 0.021 0.021 0.033 0.034 copy_fm_to_dbcsr_bc 176 12.2 0.016 0.017 0.031 0.033 merge_index 4695 15.8 0.030 0.032 0.030 0.032 dbcsr_col_vec_to_rep_row 1666 15.0 0.007 0.008 0.026 0.030 create_qs_kind_set 1 2.0 0.000 0.000 0.028 0.029 read_qs_kind 2 3.0 0.016 0.016 0.028 0.029 dbcsr_make_dists_dense 1859 13.7 0.022 0.022 0.027 0.027 dbcsr_make_index_list 4300 14.4 0.026 0.027 0.026 0.027 mp_isend_dv 8578 16.8 0.021 0.027 0.021 0.027 build_neighbor_lists_sab_orb 11 7.9 0.026 0.026 0.026 0.026 dbcsr_work_destroy_all 9287 15.6 0.016 0.016 0.023 0.024 dbcsr_work_create 9287 14.6 0.017 0.017 0.023 0.024 compute_max_radius 1 6.0 0.022 0.023 0.022 0.023 copy_dbcsr_to_fm_bc 153 12.3 0.021 0.021 0.021 0.021 dbcsr_matrix_vector_mult_local 1666 15.0 0.017 0.017 0.021 0.021 mp_sum_dv 6489 15.2 0.020 0.021 0.020 0.021 pw_grid_assign 4 8.0 0.020 0.021 0.021 0.021 multiply_cannon_metrocomm2 2150 15.4 0.008 0.009 0.019 0.021 sort_shells 4 9.0 0.020 0.020 0.020 0.020 arnoldi_init 116 13.4 0.002 0.002 0.018 0.019 dbcsr_redistribute 139 14.6 0.009 0.009 0.017 0.019 mp_isendrecv_dv 2850 13.9 0.014 0.018 0.014 0.018 mp_bcast_b 1781 13.7 0.011 0.018 0.011 0.018 tree_to_linear_d 925 14.8 0.018 0.018 0.018 0.018 dbcsr_switch_data_area 13404 16.2 0.012 0.012 0.017 0.017 build_neighbor_lists_sac_ppl 11 7.9 0.016 0.016 0.016 0.016 multiply_cannon_metrocomm4 2150 15.4 0.007 0.007 0.015 0.016 compute_evals 116 13.4 0.015 0.016 0.015 0.016 mp_isend_iv 12856 16.4 0.012 0.015 0.012 0.015 dbcsr_iterator_seek 31025 16.8 0.013 0.014 0.013 0.014 pw_scale 116 10.3 0.013 0.014 0.013 0.014 build_neighbor_lists_sap_ppnl 11 7.9 0.010 0.013 0.010 0.013 dbcsr_reserve_all_blocks 640 14.1 0.001 0.002 0.012 0.013 multiply_cannon_multrec_finali 2150 16.4 0.003 0.003 0.013 0.013 dbcsr_distribution_new 11787 14.0 0.013 0.013 0.013 0.013 parser_read_line 2733 4.0 0.001 0.001 0.013 0.013 create_fast_row_vec_access 1666 15.0 0.002 0.002 0.013 0.013 cp_fm_create 225 11.7 0.013 0.013 0.013 0.013 rs_pw_transfer_PW2RS_10 116 14.3 0.007 0.007 0.012 0.012 create_fast_col_vec_access 1666 15.0 0.001 0.002 0.012 0.012 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.012 0.012 qs_rho_rebuild 11 8.9 0.000 0.000 0.012 0.012 parser_read_line_low 5 5.0 0.003 0.008 0.012 0.012 mp_sum_b 3751 13.7 0.012 0.012 0.012 0.012 rs_pw_transfer_RS2PW_10 116 11.6 0.007 0.007 0.011 0.012 create_fast_row_vec_access_d 1666 16.0 0.007 0.008 0.011 0.011 mp_irecv_iv 12856 16.4 0.007 0.011 0.007 0.011 create_fast_col_vec_access_d 1666 16.0 0.007 0.007 0.010 0.011 cp_dbcsr_cholesky_decompose 11 12.9 0.003 0.003 0.010 0.010 broadcast_input_information 5 6.0 0.000 0.000 0.008 0.010 dbcsr_cholesky_invert 11 12.9 0.003 0.004 0.010 0.010 external_control 115 7.1 0.000 0.000 0.008 0.010 dbcsr_mm_multrec_finalize 2150 17.4 0.009 0.009 0.010 0.010 mp_alltoall_i11v 1557 13.9 0.007 0.010 0.007 0.010 fill_hash_tables 2150 16.4 0.009 0.010 0.009 0.010 dbcsr_scale_by_vector_anytype 205 11.2 0.007 0.008 0.008 0.008 dbcsr_make_index_local_row 4300 14.4 0.006 0.008 0.006 0.008 dbcsr_scale_anytype 1901 14.8 0.005 0.005 0.007 0.008 dbcsr_scale_d 222 13.5 0.000 0.000 0.007 0.008 mp_bcast_i 105 3.0 0.006 0.008 0.006 0.008 cp_fm_triangular_multiply 11 10.8 0.006 0.007 0.006 0.007 mp_bcast_dv 1666 16.0 0.004 0.007 0.004 0.007 Gram_Schmidt_ortho_d 1550 14.0 0.002 0.003 0.006 0.007 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.006 0.007 make_full_kinetic 11 9.9 0.000 0.000 0.006 0.006 dbcsr_get_data_size_used 4987 14.8 0.006 0.006 0.006 0.006 dbcsr_make_dbcsr_index 11202 16.3 0.006 0.006 0.006 0.006 mp_max_l 22 1.8 0.005 0.006 0.005 0.006 transpose_index_local 933 14.3 0.002 0.003 0.006 0.006 pw_grid_remap 4 8.0 0.004 0.004 0.005 0.006 DGKS_ortho_d 1550 14.0 0.002 0.003 0.005 0.005 cp_fm_init_random 1 8.0 0.005 0.005 0.005 0.005 mp_cart_create 158 13.2 0.004 0.005 0.004 0.005 get_fft_scratch 1172 15.6 0.005 0.005 0.005 0.005 mp_irecv_dv 8836 16.8 0.004 0.005 0.004 0.005 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.005 0.005 write_trajectory 44 4.9 0.001 0.001 0.002 0.004 mp_sum_iv 262 11.4 0.004 0.004 0.004 0.004 mp_bcast_av 538 1.0 0.002 0.002 0.004 0.004 wfs_update 11 5.9 0.000 0.000 0.004 0.004 dbcsr_get_local_rows 3882 14.1 0.003 0.004 0.003 0.004 dbcsr_hadamard_product 98 13.0 0.002 0.002 0.003 0.004 dbcsr_mm_sched_init 2150 16.4 0.003 0.003 0.003 0.004 dbcsr_index_prune_deleted 3718 15.7 0.003 0.004 0.003 0.004 mp_bcast_am 5 7.0 0.002 0.003 0.003 0.003 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.003 0.003 mp_rank_compare 1171 15.6 0.003 0.003 0.003 0.003 mp_environ_l 1272 14.6 0.003 0.003 0.003 0.003 write_particle_coordinates 11 5.9 0.001 0.003 0.001 0.003 mp_cart_sub 308 13.3 0.003 0.003 0.003 0.003 mp_environ_c 1171 15.6 0.003 0.003 0.003 0.003 pw_pool_create_pw 2356 11.8 0.003 0.003 0.003 0.003 mp_maxloc_dv 1077 1.0 0.003 0.003 0.003 0.003 write_restart 10 4.0 0.001 0.002 0.001 0.003 pw_poisson_rebuild 116 11.3 0.003 0.003 0.003 0.003 mp_comm_compare 1174 15.6 0.003 0.003 0.003 0.003 create_replicated_col_vec_from 116 13.4 0.000 0.000 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 0.002 0.003 scf_post_calculation_gpw 11 5.9 0.000 0.000 0.002 0.002 pw_pool_give_back_pw 2795 12.0 0.002 0.002 0.002 0.002 topology_control 1 2.0 0.000 0.000 0.002 0.002 qs_scf_loop_print 105 7.5 0.002 0.002 0.002 0.002 mp_comm_dup 8 6.5 0.002 0.002 0.002 0.002 build_neighbor_lists_sab_core 11 7.9 0.002 0.002 0.002 0.002 scf_c_write_parameters 1 3.0 0.001 0.002 0.001 0.002 buffer_matrices_ensure_size 4300 14.4 0.002 0.002 0.002 0.002 dbcsr_gershgorin_norm 46 11.0 0.000 0.000 0.001 0.002 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 mp_max_i 404 1.6 0.001 0.001 0.001 0.001 rs_grid_create_descriptor 4 6.0 0.000 0.000 0.001 0.001 mp_sum_im3 4 9.0 0.001 0.001 0.001 0.001 mp_bcast_iv 33 3.7 0.001 0.001 0.001 0.001 mp_sync 4 7.0 0.001 0.001 0.001 0.001 dbcsr_get_global_row_map 2150 13.4 0.001 0.001 0.001 0.001 cp_fm_to_fm_matrix 21 7.9 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 connectivity_control 1 3.0 0.000 0.000 0.001 0.001 write_mo_free_results 11 7.9 0.001 0.001 0.001 0.001 cp_fm_scale_and_add 24 9.0 0.001 0.001 0.001 0.001 ot_scf_read_input 11 7.9 0.000 0.000 0.001 0.001 mp_bcast_im 117 14.3 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 dbcsr_mm_sched_finalize 2150 18.4 0.001 0.001 0.001 0.001 topology_generate_bond 1 4.0 0.000 0.000 0.001 0.001 init_cube_info 4 6.0 0.001 0.001 0.001 0.001 ot_readwrite_input 11 8.9 0.000 0.001 0.000 0.001 release_fast_vec_access 3332 15.0 0.001 0.001 0.001 0.001 pw_grid_distribute 4 8.0 0.001 0.001 0.001 0.001 qs_scf_print_scf_summary 11 7.9 0.000 0.001 0.000 0.001 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.001 0.001 update_input 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 coordinate_control 1 3.0 0.000 0.000 0.001 0.001 update_subsys 1 6.0 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 section_coord_val_set 1 7.0 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 0.000 0.001 0.000 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 0.001 qs_efield_berry_phase 116 10.3 0.000 0.001 0.000 0.001 write_mo_dependent_results 11 7.9 0.000 0.000 0.000 0.001 restraint_control 11 3.9 0.000 0.000 0.000 0.001 build_neighbor_lists 1 7.0 0.000 0.000 0.000 0.000 calculate_atom_vxc_lda 10 11.0 0.000 0.000 0.000 0.000 rot_ana 1 3.0 0.000 0.000 0.000 0.000 *** WARNING in input/input_keyword_types.F:286 :: keyword MEMORY_USAGE *** *** assumed undefined type by default *** *** WARNING in input/input_keyword_types.F:286 :: keyword XC_FUNCTIONALS *** *** assumed undefined type by default *** SIRIUS 6.4.4, git hash: 69706293412751fc66298bef2305ad62bbe6ffd6 fft3d_s 1 2.0 0.000 0.000 0.000 0.000 cp_fm_release 230 11.4 0.000 0.000 0.000 0.000 diamat_all 1 4.0 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 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 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 atom_int_setup 2 9.0 0.000 0.000 0.000 0.000 qs_energies_properties 11 5.9 0.000 0.000 0.000 0.000 mp_sum_im 5 6.8 0.000 0.000 0.000 0.000 write_structure_data 12 4.8 0.000 0.000 0.000 0.000 create_local_fixd_list 11 4.9 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 temperature_control 10 3.0 0.000 0.000 0.000 0.000 mp_min_rv 1 2.0 0.000 0.000 0.000 0.000 mp_sum_rv 1 2.0 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_lm3 1 2.0 0.000 0.000 0.000 0.000 init_qs_kind_set 1 3.0 0.000 0.000 0.000 0.000 mp_sum_i 12 4.6 0.000 0.000 0.000 0.000 init_qs_kind 2 4.0 0.000 0.000 0.000 0.000 mp_sum_r 1 2.0 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 qs_scf_post_charges 11 6.9 0.000 0.000 0.000 0.000 mp_max_r 1 2.0 0.000 0.000 0.000 0.000 cp_fm_redistribute_start 50 14.0 0.000 0.000 0.000 0.000 mp_sum_lv 28 2.9 0.000 0.000 0.000 0.000 init_orb_basis_set 2 5.0 0.000 0.000 0.000 0.000 initialize_velocities 1 4.0 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 atom2d_build 11 7.9 0.000 0.000 0.000 0.000 atom_ppint_setup 2 9.0 0.000 0.000 0.000 0.000 qs_scf_post_local_energy 11 8.9 0.000 0.000 0.000 0.000 ------------------------------------------------------------------------------- The number of warnings for this run is : 3 ------------------------------------------------------------------------------- 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: -550.50556087855773 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.015 89.261 89.261 qs_mol_dyn_low 1 2.0 0.005 0.005 88.984 88.987 qs_forces 11 3.9 0.001 0.001 88.933 88.933 qs_energies 11 4.9 0.001 0.001 80.722 80.722 scf_env_do_scf 11 5.9 0.001 0.001 71.959 71.959 scf_env_do_scf_inner_loop 105 6.5 0.009 0.013 66.710 66.710 velocity_verlet 10 3.0 0.001 0.001 53.690 53.709 qs_rho_update_rho 116 7.6 0.001 0.001 39.996 39.998 calculate_rho_elec 116 8.6 35.213 35.630 39.995 39.997 rebuild_ks_matrix 116 8.3 0.001 0.001 31.515 31.515 qs_ks_build_kohn_sham_matrix 116 9.3 0.018 0.018 31.514 31.514 qs_ks_update_qs_env 116 7.6 0.001 0.001 27.945 27.947 sum_up_and_integrate 116 10.3 0.096 0.097 25.538 25.847 integrate_v_rspace_low 116 11.3 22.772 23.080 25.442 25.750 dbcsr_multiply_generic 2150 12.4 0.104 0.104 6.423 6.724 pw_transfer 1403 11.6 0.096 0.096 6.718 6.723 fft_wrap_pw1pw2 1171 12.6 0.011 0.011 6.510 6.515 fft_wrap_pw1pw2_140 475 13.2 0.387 0.387 5.749 5.756 qs_scf_new_mos 105 7.5 0.001 0.001 5.520 5.520 qs_scf_loop_do_ot 105 8.5 0.001 0.001 5.519 5.519 init_scf_loop 11 6.9 0.000 0.000 5.213 5.213 density_rs2pw 116 9.6 0.008 0.008 4.698 5.118 ot_scf_mini 105 9.5 0.002 0.002 4.987 4.987 fft3d_ps 1171 14.6 2.805 2.808 4.527 4.531 init_scf_run 11 5.9 0.000 0.001 4.526 4.526 scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.525 4.526 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 4.393 4.393 wfi_extrapolate 11 7.9 0.001 0.001 4.057 4.057 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 4.046 4.046 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.799 3.799 ot_mini 105 10.5 0.001 0.001 2.929 2.930 rs_pw_transfer 950 11.9 0.014 0.014 2.290 2.725 make_m2s 4300 13.4 0.056 0.057 2.694 2.705 potential_pw2rs 116 12.3 0.019 0.020 2.624 2.626 multiply_cannon 2150 13.4 0.183 0.184 2.463 2.467 build_core_ppl_forces 11 5.9 2.225 2.233 2.225 2.233 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 2.117 2.128 prepare_preconditioner 11 7.9 0.000 0.000 2.097 2.099 make_preconditioner 11 8.9 0.000 0.000 2.097 2.099 multiply_cannon_loop 2150 14.4 0.038 0.038 2.036 2.039 multiply_cannon_multrec 4300 15.4 1.953 1.956 1.965 1.969 qs_ot_get_derivative 105 11.5 0.001 0.001 1.887 1.887 make_images 4300 14.4 0.463 0.465 1.820 1.823 qs_vxc_create 116 10.3 0.002 0.002 1.779 1.779 xc_vxc_pw_create 116 11.3 0.359 0.359 1.777 1.777 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.721 1.769 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.755 1.762 rs_pw_transfer_RS2PW_140 127 11.5 0.610 0.621 1.238 1.680 mp_waitall_1 61150 16.8 1.179 1.608 1.179 1.608 qs_create_task_list 11 7.9 0.000 0.000 1.433 1.441 generate_qs_task_list 11 8.9 1.238 1.245 1.433 1.441 xc_rho_set_and_dset_create 116 12.3 0.004 0.004 1.399 1.409 xc_functional_eval 116 13.3 1.361 1.371 1.361 1.371 mp_alltoall_z22v 1171 16.6 1.250 1.259 1.250 1.259 build_core_ppl 11 7.9 1.226 1.235 1.226 1.235 pw_poisson_solve 116 10.3 0.412 0.416 1.173 1.173 build_kinetic_matrix_low 22 6.9 1.050 1.052 1.091 1.093 build_overlap_matrix_low 22 6.9 1.050 1.050 1.089 1.089 dbcsr_complete_redistribute 329 12.2 0.727 0.731 1.034 1.079 ot_diis_step 105 11.5 0.004 0.005 1.038 1.038 x_to_yz 580 16.1 0.251 0.252 0.905 0.907 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 0.873 0.874 apply_single 116 13.6 0.000 0.000 0.873 0.874 qs_ot_get_p 116 10.4 0.001 0.001 0.846 0.846 copy_dbcsr_to_fm 153 11.3 0.003 0.003 0.833 0.835 hybrid_alltoall_any 4453 16.3 0.535 0.537 0.821 0.822 dbcsr_make_dense_low 7309 15.5 0.042 0.042 0.797 0.804 yz_to_x 591 15.1 0.202 0.203 0.798 0.803 pw_scatter_p 580 15.2 0.775 0.777 0.775 0.777 pw_gather_p 591 14.1 0.754 0.759 0.754 0.759 make_dense_data 7309 16.5 0.611 0.644 0.738 0.744 dbcsr_make_images_dense 3718 14.7 0.028 0.028 0.716 0.723 make_images_data 4300 15.4 0.044 0.045 0.686 0.686 mp_sum_l 10230 13.5 0.369 0.680 0.369 0.680 rs_pw_transfer_PW2RS_140 127 13.9 0.481 0.483 0.678 0.679 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 0.670 0.670 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.581 0.629 pw_integral_ab 116 11.3 0.611 0.613 0.622 0.626 calculate_dm_sparse 116 9.5 0.001 0.001 0.612 0.613 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.600 0.601 build_core_ppnl_forces 11 5.9 0.587 0.591 0.587 0.591 cp_fm_cholesky_invert 11 10.9 0.582 0.582 0.582 0.582 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.569 0.569 fft_wrap_pw1pw2_50 232 14.0 0.041 0.042 0.556 0.559 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.505 0.505 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.370 0.420 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.398 0.398 dbcsr_finalize 5303 13.6 0.054 0.055 0.377 0.379 dbcsr_dot_sd 1166 11.9 0.345 0.346 0.366 0.367 qs_ot_p2m_diag 50 11.0 0.027 0.027 0.361 0.361 dbcsr_special_finalize 6450 15.4 0.017 0.017 0.355 0.358 calculate_rho_core 11 7.9 0.063 0.064 0.300 0.316 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.303 0.307 cp_fm_upper_to_full 72 14.2 0.255 0.304 0.255 0.304 dbcsr_create_new 30356 14.9 0.179 0.181 0.285 0.288 cp_fm_cholesky_decompose 22 10.9 0.288 0.288 0.288 0.288 pw_copy 928 12.7 0.285 0.286 0.285 0.286 dbcsr_desymmetrize_deep 153 12.3 0.045 0.045 0.283 0.286 dbcsr_merge_all 4695 14.8 0.109 0.110 0.275 0.276 dbcsr_merge_single_wm 836 14.5 0.018 0.018 0.258 0.259 cp_dbcsr_syevd 50 12.0 0.004 0.004 0.232 0.233 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.229 0.231 calculate_ptrace_kp 232 9.3 0.001 0.001 0.228 0.230 qs_init_subsys 1 2.0 0.001 0.001 0.230 0.230 qs_env_setup 1 3.0 0.000 0.000 0.227 0.229 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.227 0.228 pw_env_rebuild 1 5.0 0.000 0.000 0.227 0.228 dbcsr_copy 1998 11.9 0.062 0.062 0.211 0.211 pw_grid_setup 4 6.0 0.000 0.000 0.203 0.203 pw_grid_setup_internal 4 7.0 0.002 0.002 0.203 0.203 distribute_tasks 11 9.9 0.195 0.196 0.195 0.196 dbcsr_make_dense 1732 13.9 0.008 0.008 0.195 0.195 cp_fm_diag_elpa 50 13.0 0.000 0.000 0.190 0.190 cp_fm_diag_elpa_base 50 14.0 0.179 0.180 0.189 0.190 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 0.177 0.178 dbcsr_sort_data 836 15.5 0.174 0.174 0.174 0.174 make_basis_sm 11 9.8 0.000 0.000 0.169 0.169 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.166 0.169 make_images_pack 4300 15.4 0.154 0.156 0.165 0.168 arnoldi_extremal 116 11.4 0.001 0.001 0.167 0.167 arnoldi_normal_ev 116 12.4 0.003 0.003 0.165 0.165 rs_pw_transfer_RS2PW_50 116 11.6 0.114 0.115 0.154 0.160 fft_wrap_pw1pw2_20 232 14.0 0.011 0.011 0.159 0.159 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.158 0.158 calculate_w_matrix_ot 11 6.9 0.001 0.001 0.158 0.158 dbcsr_make_undense 1732 13.9 0.116 0.118 0.157 0.158 dbcsr_iterator_stop 32884 15.9 0.108 0.148 0.116 0.156 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.099 0.100 0.154 0.154 pw_axpy 580 10.6 0.154 0.154 0.154 0.154 reorthogonalize_vectors 10 9.0 0.000 0.000 0.153 0.153 pw_grid_sort 4 8.0 0.110 0.110 0.149 0.149 dbcsr_add_d 1679 12.8 0.002 0.002 0.143 0.145 dbcsr_sort_indices 12734 16.5 0.144 0.145 0.144 0.145 dbcsr_add_anytype 1679 13.8 0.050 0.052 0.141 0.143 mp_alltoall_d11v 1863 14.0 0.137 0.140 0.137 0.140 ot_scf_init 11 7.9 0.001 0.001 0.129 0.132 dbcsr_copy_into_existing 22 7.9 0.130 0.130 0.131 0.131 build_core_ppnl 11 7.9 0.119 0.119 0.119 0.119 rs_pw_transfer_PW2RS_50 116 14.3 0.090 0.091 0.118 0.118 mp_sum_d 4054 12.0 0.094 0.118 0.094 0.118 mp_alltoall_i22 621 13.8 0.067 0.117 0.067 0.117 build_subspace 116 13.4 0.007 0.007 0.116 0.116 dbcsr_iterator_start 32884 15.9 0.086 0.087 0.101 0.102 dbcsr_matrix_vector_mult 1666 14.0 0.012 0.012 0.101 0.101 cp_gemm 81 9.0 0.000 0.000 0.099 0.099 cp_gemm_fm_gemm 81 10.0 0.000 0.000 0.099 0.099 cp_fm_gemm 81 11.0 0.099 0.099 0.099 0.099 dbcsr_data_copy_aa2 1313 15.0 0.095 0.096 0.095 0.096 integrate_v_core_rspace 11 7.9 0.033 0.033 0.092 0.093 dbcsr_make_untransposed_blocks 2581 13.3 0.082 0.083 0.092 0.092 dbcsr_make_index_exist 30356 15.9 0.091 0.092 0.091 0.092 calculate_first_density_matrix 1 7.0 0.000 0.000 0.085 0.085 build_neighbor_lists_sab_all 11 7.9 0.082 0.084 0.082 0.084 rs_grid_zero 475 9.6 0.081 0.081 0.081 0.081 quick_finalize 5906 16.6 0.042 0.042 0.079 0.080 dbcsr_reserve_blocks 728 14.3 0.065 0.066 0.075 0.076 dbcsr_data_release 165780 16.1 0.072 0.074 0.072 0.074 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.071 0.072 dbcsr_destroy 29341 14.1 0.041 0.041 0.069 0.069 setup_buffer_matrices 4300 14.4 0.014 0.014 0.068 0.068 setup_rec_index_2d 4300 14.4 0.065 0.066 0.065 0.066 make_images_sizes 4300 15.4 0.005 0.005 0.059 0.066 mp_alltoall_i44 4300 16.4 0.055 0.061 0.055 0.061 dbcsr_new_transposed 933 13.3 0.013 0.014 0.060 0.060 dbcsr_add_wm_from_matrix 431 12.9 0.019 0.020 0.054 0.054 mp_allgather_i34 2150 14.4 0.043 0.053 0.043 0.053 dbcsr_data_new 96387 15.6 0.051 0.053 0.051 0.053 build_neighbor_lists_sab_orb 11 7.9 0.051 0.052 0.051 0.052 dbcsr_mm_multrec_init 2150 14.4 0.004 0.004 0.049 0.050 pw_zero 116 10.6 0.046 0.046 0.046 0.046 copy_fm_to_dbcsr_bc 176 12.2 0.020 0.021 0.046 0.046 dbcsr_mm_csr_init 2150 15.4 0.032 0.033 0.046 0.046 dbcsr_make_index_list 6450 14.4 0.046 0.046 0.046 0.046 dbcsr_work_destroy_all 11437 15.7 0.028 0.028 0.043 0.044 pw_grid_assign 4 8.0 0.042 0.042 0.042 0.043 md_write_output 11 3.9 0.019 0.038 0.022 0.042 dbcsr_set 4138 14.9 0.004 0.004 0.041 0.042 md_output 10 3.0 0.000 0.000 0.022 0.041 mp_sum_dm 460 4.9 0.021 0.040 0.021 0.040 tree_to_linear_d 925 14.8 0.038 0.039 0.038 0.039 dbcsr_work_create 11437 14.8 0.028 0.028 0.038 0.039 sort_shells 4 9.0 0.039 0.039 0.039 0.039 dbcsr_zero 4236 15.8 0.038 0.038 0.038 0.038 update_particle_set 20 4.0 0.000 0.000 0.019 0.038 rs_pw_transfer_RS2PW_20 116 11.6 0.027 0.028 0.036 0.037 fft_wrap_pw1pw2_10 232 14.0 0.004 0.004 0.036 0.037 dbcsr_fill_wm_from_matrix 431 13.9 0.030 0.031 0.032 0.033 rs_pw_transfer_PW2RS_20 116 14.3 0.024 0.024 0.032 0.032 copy_dbcsr_to_fm_bc 153 12.3 0.031 0.031 0.031 0.032 calculate_ecore_overlap 22 5.9 0.001 0.001 0.024 0.030 dbcsr_make_dists_dense 1859 13.7 0.024 0.024 0.029 0.030 create_qs_kind_set 1 2.0 0.000 0.000 0.026 0.026 read_qs_kind 2 3.0 0.015 0.015 0.026 0.026 cp_fm_create 225 11.7 0.024 0.026 0.024 0.026 merge_index 4695 15.8 0.025 0.026 0.025 0.026 dbcsr_col_vec_to_rep_row 1666 15.0 0.008 0.008 0.025 0.026 dbcsr_matrix_vector_mult_local 1666 15.0 0.022 0.022 0.026 0.026 dbcsr_reserve_all_blocks 640 14.1 0.002 0.002 0.023 0.023 dbcsr_redistribute 139 14.6 0.013 0.013 0.022 0.022 compute_max_radius 1 6.0 0.021 0.022 0.021 0.022 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.021 0.021 qs_rho_rebuild 11 8.9 0.000 0.000 0.021 0.021 dbcsr_switch_data_area 16577 16.4 0.014 0.014 0.019 0.019 arnoldi_init 116 13.4 0.002 0.002 0.017 0.017 multiply_cannon_metrocomm1 4300 15.4 0.008 0.008 0.016 0.017 build_neighbor_lists_sac_ppl 11 7.9 0.016 0.016 0.016 0.016 mp_sum_dv 6489 15.2 0.015 0.016 0.015 0.016 mp_irecv_iv 11758 16.4 0.015 0.015 0.015 0.015 compute_evals 116 13.4 0.015 0.015 0.015 0.015 multiply_cannon_metrocomm2 2150 15.4 0.009 0.009 0.015 0.015 dbcsr_iterator_seek 32884 16.9 0.014 0.015 0.014 0.015 pw_scale 116 10.3 0.015 0.015 0.015 0.015 create_fast_row_vec_access 1666 15.0 0.001 0.001 0.014 0.014 dbcsr_scale_by_vector_anytype 205 11.2 0.013 0.013 0.014 0.014 dbcsr_cholesky_invert 11 12.9 0.004 0.004 0.013 0.013 dbcsr_distribution_new 11787 14.0 0.013 0.013 0.013 0.013 cp_dbcsr_cholesky_decompose 11 12.9 0.004 0.004 0.013 0.013 multiply_cannon_multrec_finali 2150 16.4 0.003 0.003 0.013 0.013 build_neighbor_lists_sap_ppnl 11 7.9 0.012 0.013 0.012 0.013 create_fast_col_vec_access 1666 15.0 0.001 0.001 0.012 0.012 create_fast_row_vec_access_d 1666 16.0 0.009 0.009 0.012 0.012 parser_read_line 2733 4.0 0.001 0.001 0.011 0.011 rs_pw_transfer_RS2PW_10 116 11.6 0.008 0.008 0.011 0.011 create_fast_col_vec_access_d 1666 16.0 0.007 0.007 0.011 0.011 cp_fm_init_random 1 8.0 0.011 0.011 0.011 0.011 parser_read_line_low 5 5.0 0.005 0.008 0.010 0.011 fill_hash_tables 2150 16.4 0.010 0.010 0.010 0.010 mp_isend_iv 11758 16.4 0.010 0.010 0.010 0.010 mp_alltoall_i11v 1557 13.9 0.009 0.010 0.009 0.010 dbcsr_mm_multrec_finalize 2150 17.4 0.009 0.009 0.010 0.010 rs_pw_transfer_PW2RS_10 116 14.3 0.007 0.007 0.009 0.010 pw_grid_remap 4 8.0 0.008 0.008 0.009 0.009 dbcsr_make_index_local_row 6450 14.4 0.009 0.009 0.009 0.009 transpose_index_local 933 14.3 0.003 0.003 0.009 0.009 broadcast_input_information 5 6.0 0.000 0.000 0.006 0.009 mp_bcast_b 1781 13.7 0.005 0.008 0.005 0.008 dbcsr_scale_anytype 1901 14.8 0.006 0.006 0.008 0.008 dbcsr_scale_d 222 13.5 0.000 0.000 0.008 0.008 Gram_Schmidt_ortho_d 1550 14.0 0.003 0.003 0.008 0.008 dbcsr_make_dbcsr_index 13352 16.4 0.008 0.008 0.008 0.008 external_control 115 7.1 0.000 0.001 0.004 0.007 mp_isend_dv 3202 16.6 0.007 0.007 0.007 0.007 mp_sum_b 3751 13.7 0.007 0.007 0.007 0.007 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.007 0.007 mp_isendrecv_dv 950 13.9 0.007 0.007 0.007 0.007 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.006 0.007 make_full_kinetic 11 9.9 0.000 0.000 0.006 0.007 cp_fm_triangular_multiply 11 10.8 0.006 0.006 0.006 0.006 mp_bcast_i 105 3.0 0.003 0.006 0.003 0.006 dbcsr_get_data_size_used 4987 14.8 0.006 0.006 0.006 0.006 pw_poisson_rebuild 116 11.3 0.006 0.006 0.006 0.006 get_fft_scratch 1172 15.6 0.005 0.006 0.005 0.006 mp_max_l 22 1.8 0.003 0.006 0.003 0.006 DGKS_ortho_d 1550 14.0 0.003 0.003 0.005 0.006 dbcsr_index_prune_deleted 5577 15.7 0.005 0.005 0.005 0.005 dbcsr_hadamard_product 98 13.0 0.003 0.003 0.005 0.005 mp_cart_create 158 13.2 0.004 0.005 0.004 0.005 write_trajectory 44 4.9 0.001 0.001 0.003 0.004 wfs_update 11 5.9 0.000 0.000 0.004 0.004 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.004 0.004 mp_rank_compare 1171 15.6 0.004 0.004 0.004 0.004 mp_sum_iv 262 11.4 0.004 0.004 0.004 0.004 dbcsr_get_local_rows 3882 14.1 0.004 0.004 0.004 0.004 mp_environ_c 1171 15.6 0.003 0.004 0.003 0.004 mp_environ_l 1272 14.6 0.003 0.004 0.003 0.004 dbcsr_mm_sched_init 2150 16.4 0.002 0.003 0.003 0.003 mp_comm_compare 1174 15.6 0.003 0.003 0.003 0.003 write_particle_coordinates 11 5.9 0.002 0.003 0.002 0.003 pw_pool_create_pw 2356 11.8 0.003 0.003 0.003 0.003 create_replicated_row_vec_from 116 13.4 0.000 0.000 0.003 0.003 mp_bcast_am 5 7.0 0.002 0.003 0.003 0.003 mp_bcast_av 539 1.0 0.001 0.001 0.003 0.003 build_neighbor_lists_sab_core 11 7.9 0.003 0.003 0.003 0.003 write_restart 10 4.0 0.001 0.002 0.002 0.003 mp_cart_sub 308 13.3 0.003 0.003 0.003 0.003 mp_irecv_dv 3202 16.6 0.003 0.003 0.003 0.003 create_replicated_col_vec_from 116 13.4 0.000 0.000 0.003 0.003 scf_post_calculation_gpw 11 5.9 0.000 0.000 0.002 0.002 pw_pool_give_back_pw 2795 12.0 0.002 0.002 0.002 0.002 topology_control 1 2.0 0.000 0.000 0.002 0.002 mp_comm_dup 8 6.5 0.001 0.002 0.001 0.002 dbcsr_get_local_cols 3882 14.1 0.002 0.002 0.002 0.002 buffer_matrices_ensure_size 4300 14.4 0.002 0.002 0.002 0.002 scf_c_write_parameters 1 3.0 0.001 0.002 0.001 0.002 cp_fm_to_fm_matrix 21 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 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 mp_maxloc_dv 1079 1.0 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 dbcsr_gershgorin_norm 46 11.0 0.001 0.001 0.001 0.002 dbcsr_get_global_row_map 2150 13.4 0.001 0.001 0.001 0.001 mp_sum_im3 4 9.0 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 mp_bcast_iv 29 3.9 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 ot_scf_read_input 11 7.9 0.000 0.000 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_max_i 400 1.6 0.001 0.001 0.001 0.001 topology_generate_bond 1 4.0 0.000 0.000 0.001 0.001 multiply_cannon_metrocomm3 4300 15.4 0.001 0.001 0.001 0.001 dbcsr_mm_sched_finalize 2150 18.4 0.001 0.001 0.001 0.001 ot_readwrite_input 11 8.9 0.001 0.001 0.001 0.001 init_cube_info 4 6.0 0.001 0.001 0.001 0.001 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.001 0.001 release_fast_vec_access 3332 15.0 0.001 0.001 0.001 0.001 qs_scf_print_scf_summary 11 7.9 0.000 0.001 0.000 0.001 coordinate_control 1 3.0 0.000 0.000 0.001 0.001 mp_bcast_dv 1666 16.0 0.001 0.001 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 update_input 1 5.0 0.000 0.000 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 update_subsys 1 6.0 0.000 0.000 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 fft3d_s 1 2.0 0.000 0.000 0.000 0.001 section_coord_val_set 1 7.0 0.001 0.001 0.001 0.001 qs_efield_local_operator 116 10.3 0.000 0.001 0.000 0.001 topology_generate_bond_3 1 5.0 0.000 0.000 0.001 0.001 write_mo_dependent_results 11 7.9 0.000 0.000 0.000 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 0.001 restraint_control 11 3.9 0.000 0.000 0.000 0.000 mp_bcast_im 117 14.3 0.000 0.000 0.000 0.000 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 qs_efield_berry_phase 116 10.3 0.000 0.000 0.000 0.000 build_neighbor_lists 1 7.0 0.000 0.000 0.000 0.000 mp_sync 4 7.0 0.000 0.000 0.000 0.000 cp_fm_scale 10 9.0 0.000 0.000 0.000 0.000 cp_fm_release 230 11.4 0.000 0.000 0.000 0.000 diamat_all 1 4.0 0.000 0.000 0.000 0.000 topology_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000 qs_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 qs_scf_post_charges 11 6.9 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 atom_int_setup 2 9.0 0.000 0.000 0.000 0.000 write_structure_data 12 4.8 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_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_local_fixd_list 11 4.9 0.000 0.000 0.000 0.000 calculate_ecore_self 22 5.9 0.000 0.000 0.000 0.000 mp_sum_lm3 1 2.0 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_redis *** WARNING in input/input_keyword_types.F:286 :: keyword MEMORY_USAGE *** *** assumed undefined type by default *** *** WARNING in input/input_keyword_types.F:286 :: keyword XC_FUNCTIONALS *** *** assumed undefined type by default *** SIRIUS 6.4.4, git hash: 69706293412751fc66298bef2305ad62bbe6ffd6 tribute_start 50 14.0 0.000 0.000 0.000 0.000 init_interaction_radii 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 setup_velocities 1 3.0 0.000 0.000 0.000 0.000 create_grid_atom 2 9.0 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 qs_scf_post_transport 11 8.9 0.000 0.000 0.000 0.000 mp_sum_im 5 6.8 0.000 0.000 0.000 0.000 mp_max_rv 1 2.0 0.000 0.000 0.000 0.000 mp_max_r 1 2.0 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 atom_ppint_setup 2 9.0 0.000 0.000 0.000 0.000 ------------------------------------------------------------------------------- The number of warnings for this run is : 4 ------------------------------------------------------------------------------- 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: -550.50556087855603 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.023 94.082 94.082 qs_mol_dyn_low 1 2.0 0.005 0.005 93.584 93.584 qs_forces 11 3.9 0.001 0.001 93.530 93.530 qs_energies 11 4.9 0.001 0.001 84.445 84.445 scf_env_do_scf 11 5.9 0.001 0.001 73.454 73.454 scf_env_do_scf_inner_loop 105 6.5 0.013 0.013 66.352 66.352 velocity_verlet 10 3.0 0.001 0.001 57.847 57.847 qs_rho_update_rho 116 7.6 0.001 0.001 38.859 38.859 calculate_rho_elec 116 8.6 35.680 35.680 38.858 38.858 rebuild_ks_matrix 116 8.3 0.001 0.001 31.595 31.595 qs_ks_build_kohn_sham_matrix 116 9.3 0.020 0.020 31.594 31.594 qs_ks_update_qs_env 116 7.6 0.001 0.001 28.227 28.227 sum_up_and_integrate 116 10.3 0.190 0.190 24.818 24.818 integrate_v_rspace_low 116 11.3 22.684 22.684 24.629 24.629 init_scf_loop 11 6.9 0.000 0.000 7.035 7.035 dbcsr_multiply_generic 2150 12.4 0.112 0.112 6.181 6.181 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 6.056 6.056 qs_scf_new_mos 105 7.5 0.001 0.001 5.922 5.922 qs_scf_loop_do_ot 105 8.5 0.001 0.001 5.921 5.921 pw_transfer 1403 11.6 0.106 0.106 5.795 5.795 fft_wrap_pw1pw2 1171 12.6 0.011 0.011 5.570 5.570 ot_scf_mini 105 9.5 0.003 0.003 5.381 5.381 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 5.268 5.268 fft_wrap_pw1pw2_140 475 13.2 0.189 0.189 4.957 4.957 init_scf_run 11 5.9 0.001 0.001 4.637 4.637 scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.636 4.636 wfi_extrapolate 11 7.9 0.001 0.001 4.162 4.162 prepare_preconditioner 11 7.9 0.000 0.000 3.853 3.853 make_preconditioner 11 8.9 0.000 0.000 3.853 3.853 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.814 3.814 fft3d_s 1172 14.6 3.487 3.487 3.494 3.494 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.274 3.274 ot_mini 105 10.5 0.001 0.001 3.259 3.259 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.178 3.178 density_rs2pw 116 9.6 0.007 0.007 3.139 3.139 qs_create_task_list 11 7.9 0.000 0.000 2.867 2.867 generate_qs_task_list 11 8.9 2.447 2.447 2.867 2.867 make_m2s 4300 13.4 0.050 0.050 2.629 2.629 build_core_ppl_forces 11 5.9 2.599 2.599 2.599 2.599 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 2.560 2.560 multiply_cannon 2150 13.4 0.187 0.187 2.411 2.411 qs_vxc_create 116 10.3 0.002 0.002 2.242 2.242 xc_vxc_pw_create 116 11.3 0.712 0.712 2.240 2.240 pw_poisson_solve 116 10.3 0.803 0.803 2.149 2.149 multiply_cannon_loop 2150 14.4 0.018 0.018 2.026 2.026 multiply_cannon_multrec 2150 15.4 1.992 1.992 2.007 2.007 qs_ot_get_derivative 105 11.5 0.001 0.001 1.955 1.955 potential_pw2rs 116 12.3 0.035 0.035 1.882 1.882 dbcsr_complete_redistribute 329 12.2 1.428 1.428 1.846 1.846 copy_dbcsr_to_fm 153 11.3 0.003 0.003 1.608 1.608 make_images 4300 14.4 0.583 0.583 1.596 1.596 xc_rho_set_and_dset_create 116 12.3 0.004 0.004 1.527 1.527 xc_functional_eval 116 13.3 1.482 1.482 1.482 1.482 build_core_ppl 11 7.9 1.392 1.392 1.392 1.392 build_kinetic_matrix_low 22 6.9 1.225 1.225 1.306 1.306 build_overlap_matrix_low 22 6.9 1.227 1.227 1.305 1.305 ot_diis_step 105 11.5 0.005 0.005 1.302 1.302 pw_scatter_s 580 15.2 1.203 1.203 1.203 1.203 pw_integral_ab 116 11.3 1.202 1.202 1.202 1.202 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 1.196 1.196 dbcsr_make_dense_low 5450 15.5 0.049 0.049 1.059 1.059 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 1.010 1.010 apply_single 116 13.6 0.000 0.000 1.009 1.009 make_dense_data 5450 16.5 0.894 0.894 0.997 0.997 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.949 0.949 cp_fm_cholesky_invert 11 10.9 0.932 0.932 0.932 0.932 hybrid_alltoall_any 4453 16.3 0.840 0.840 0.924 0.924 qs_ot_get_p 116 10.4 0.001 0.001 0.920 0.920 dbcsr_make_images_dense 3718 14.7 0.021 0.021 0.881 0.881 cp_fm_cholesky_decompose 22 10.9 0.784 0.784 0.784 0.784 build_core_ppnl_forces 11 5.9 0.716 0.716 0.716 0.716 qs_ot_get_derivative_diag 49 12.0 0.002 0.002 0.694 0.694 dbcsr_dot_sd 1166 11.9 0.687 0.687 0.691 0.691 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.649 0.649 pw_gather_s 591 14.1 0.644 0.644 0.644 0.644 calculate_dm_sparse 116 9.5 0.001 0.001 0.641 0.641 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.589 0.589 dbcsr_desymmetrize_deep 153 12.3 0.089 0.089 0.572 0.572 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.569 0.569 dbcsr_finalize 5303 13.6 0.063 0.063 0.551 0.551 make_images_data 4300 15.4 0.041 0.041 0.539 0.539 rs_pw_transfer 950 11.9 0.011 0.011 0.495 0.495 qs_init_subsys 1 2.0 0.001 0.001 0.448 0.448 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.446 0.446 calculate_ptrace_kp 232 9.3 0.001 0.001 0.445 0.445 qs_env_setup 1 3.0 0.000 0.000 0.445 0.445 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.445 0.445 pw_env_rebuild 1 5.0 0.000 0.000 0.445 0.445 qs_ot_p2m_diag 50 11.0 0.051 0.051 0.428 0.428 fft_wrap_pw1pw2_50 232 14.0 0.020 0.020 0.422 0.422 pw_grid_setup 4 6.0 0.000 0.000 0.422 0.422 pw_grid_setup_internal 4 7.0 0.004 0.004 0.422 0.422 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.421 0.421 distribute_tasks 11 9.9 0.420 0.420 0.420 0.420 dbcsr_merge_all 4695 14.8 0.143 0.143 0.407 0.407 dbcsr_copy 1998 11.9 0.072 0.072 0.392 0.392 cp_fm_upper_to_full 72 14.2 0.356 0.356 0.356 0.356 pw_grid_sort 4 8.0 0.257 0.257 0.333 0.333 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.317 0.317 pw_copy 928 12.7 0.308 0.308 0.308 0.308 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.195 0.195 0.306 0.306 dbcsr_copy_into_existing 22 7.9 0.299 0.299 0.299 0.299 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.280 0.280 cp_dbcsr_syevd 50 12.0 0.004 0.004 0.278 0.278 dbcsr_create_new 24197 14.8 0.173 0.173 0.272 0.272 dbcsr_make_dense 1732 13.9 0.008 0.008 0.272 0.272 dbcsr_sort_indices 10595 16.4 0.271 0.271 0.271 0.271 calculate_rho_core 11 7.9 0.122 0.122 0.270 0.270 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.247 0.247 calculate_w_matrix_ot 11 6.9 0.002 0.002 0.247 0.247 dbcsr_special_finalize 4300 15.4 0.010 0.010 0.246 0.246 quick_finalize 4592 16.4 0.045 0.045 0.242 0.242 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 0.241 0.241 mp_alltoall_d11v 1863 14.0 0.232 0.232 0.232 0.232 dbcsr_make_undense 1732 13.9 0.181 0.181 0.230 0.230 make_basis_sm 11 9.8 0.000 0.000 0.224 0.224 cp_fm_diag_elpa 50 13.0 0.000 0.000 0.218 0.218 cp_fm_diag_elpa_base 50 14.0 0.205 0.205 0.218 0.218 reorthogonalize_vectors 10 9.0 0.000 0.000 0.207 0.207 rs_pw_transfer_RS2PW_140 127 11.5 0.198 0.198 0.198 0.198 rs_pw_transfer_PW2RS_140 127 13.9 0.195 0.195 0.195 0.195 dbcsr_add_d 1679 12.8 0.002 0.002 0.184 0.184 dbcsr_add_anytype 1679 13.8 0.057 0.057 0.182 0.182 build_neighbor_lists_sab_all 11 7.9 0.174 0.174 0.174 0.174 arnoldi_extremal 116 11.4 0.001 0.001 0.167 0.167 arnoldi_normal_ev 116 12.4 0.003 0.003 0.165 0.165 pw_axpy 580 10.6 0.163 0.163 0.163 0.163 cp_gemm 81 9.0 0.000 0.000 0.161 0.161 cp_gemm_fm_gemm 81 10.0 0.000 0.000 0.161 0.161 cp_fm_gemm 81 11.0 0.160 0.160 0.160 0.160 dbcsr_reserve_blocks 728 14.3 0.133 0.133 0.151 0.151 fft_wrap_pw1pw2_20 232 14.0 0.007 0.007 0.150 0.150 dbcsr_data_copy_aa2 1313 15.0 0.150 0.150 0.150 0.150 ot_scf_init 11 7.9 0.001 0.001 0.134 0.134 build_core_ppnl 11 7.9 0.128 0.128 0.128 0.128 dbcsr_iterator_start 31025 15.8 0.112 0.112 0.125 0.125 make_images_pack 4300 15.4 0.110 0.110 0.123 0.123 build_subspace 116 13.4 0.007 0.007 0.113 0.113 dbcsr_matrix_vector_mult 1666 14.0 0.013 0.013 0.106 0.106 dbcsr_make_untransposed_blocks 2581 13.3 0.087 0.087 0.100 0.100 build_neighbor_lists_sab_orb 11 7.9 0.097 0.097 0.097 0.097 calculate_first_density_matrix 1 7.0 0.000 0.000 0.096 0.096 dbcsr_iterator_stop 31025 15.8 0.082 0.082 0.089 0.089 dbcsr_make_index_exist 24197 15.8 0.086 0.086 0.086 0.086 pw_grid_assign 4 8.0 0.084 0.084 0.084 0.084 tree_to_linear_d 925 14.8 0.082 0.082 0.082 0.082 integrate_v_core_rspace 11 7.9 0.063 0.063 0.080 0.080 dbcsr_new_transposed 933 13.3 0.017 0.017 0.080 0.080 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.079 0.079 dbcsr_data_release 163492 15.9 0.079 0.079 0.079 0.079 sort_shells 4 9.0 0.076 0.076 0.076 0.076 dbcsr_work_destroy_all 9287 15.6 0.043 0.043 0.069 0.069 setup_rec_index_2d 4300 14.4 0.067 0.067 0.067 0.067 copy_fm_to_dbcsr_bc 176 12.2 0.023 0.023 0.067 0.067 dbcsr_work_create 9287 14.6 0.046 0.046 0.064 0.064 dbcsr_destroy 23182 14.0 0.035 0.035 0.062 0.062 dbcsr_add_wm_from_matrix 431 12.9 0.027 0.027 0.061 0.061 dbcsr_data_new 103140 15.3 0.059 0.059 0.059 0.059 dbcsr_mm_multrec_init 2150 14.4 0.003 0.003 0.057 0.057 cp_fm_create 225 11.7 0.056 0.056 0.056 0.056 dbcsr_mm_csr_init 2150 15.4 0.038 0.038 0.054 0.054 setup_buffer_matrices 4300 14.4 0.011 0.011 0.054 0.054 copy_dbcsr_to_fm_bc 153 12.3 0.048 0.048 0.049 0.049 dbcsr_set 4138 14.9 0.004 0.004 0.046 0.046 dbcsr_make_index_list 4300 14.4 0.045 0.045 0.045 0.045 pw_zero 116 10.6 0.043 0.043 0.043 0.043 md_write_output 11 3.9 0.037 0.037 0.043 0.043 dbcsr_zero 4236 15.8 0.043 0.043 0.043 0.043 rs_grid_zero 475 9.6 0.042 0.042 0.042 0.042 dbcsr_reserve_all_blocks 640 14.1 0.002 0.002 0.042 0.042 md_output 10 3.0 0.000 0.000 0.042 0.042 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.040 0.040 qs_rho_rebuild 11 8.9 0.000 0.000 0.040 0.040 rs_pw_transfer_RS2PW_50 116 11.6 0.037 0.037 0.037 0.037 rs_pw_transfer_PW2RS_50 116 14.3 0.036 0.036 0.036 0.036 dbcsr_matrix_vector_mult_local 1666 15.0 0.026 0.026 0.031 0.031 dbcsr_make_dists_dense 1859 13.7 0.026 0.026 0.031 0.031 dbcsr_redistribute 139 14.6 0.024 0.024 0.031 0.031 fft_wrap_pw1pw2_10 232 14.0 0.003 0.003 0.029 0.029 build_neighbor_lists_sac_ppl 11 7.9 0.029 0.029 0.029 0.029 dbcsr_fill_wm_from_matrix 431 13.9 0.027 0.027 0.028 0.028 dbcsr_scale_by_vector_anytype 205 11.2 0.026 0.026 0.027 0.027 mp_irecv_iv 8556 16.4 0.025 0.025 0.025 0.025 create_qs_kind_set 1 2.0 0.000 0.000 0.024 0.024 read_qs_kind 2 3.0 0.015 0.015 0.024 0.024 merge_index 4695 15.8 0.024 0.024 0.024 0.024 make_images_sizes 4300 15.4 0.005 0.005 0.022 0.022 dbcsr_col_vec_to_rep_row 1666 15.0 0.009 0.009 0.022 0.022 compute_max_radius 1 6.0 0.022 0.022 0.022 0.022 mp_waitall_1 51600 16.9 0.019 0.019 0.019 0.019 dbcsr_cholesky_invert 11 12.9 0.004 0.004 0.017 0.017 mp_alltoall_i44 4300 16.4 0.017 0.017 0.017 0.017 arnoldi_init 116 13.4 0.002 0.002 0.017 0.017 dbcsr_switch_data_area 13404 16.2 0.012 0.012 0.016 0.016 compute_evals 116 13.4 0.015 0.015 0.015 0.015 pw_scale 116 10.3 0.015 0.015 0.015 0.015 multiply_cannon_multrec_finali 2150 16.4 0.003 0.003 0.015 0.015 create_fast_row_vec_access 1666 15.0 0.001 0.001 0.014 0.014 create_fast_col_vec_access 1666 15.0 0.001 0.001 0.014 0.014 cp_dbcsr_cholesky_decompose 11 12.9 0.003 0.003 0.014 0.014 dbcsr_distribution_new 11787 14.0 0.014 0.014 0.014 0.014 fill_hash_tables 2150 16.4 0.014 0.014 0.014 0.014 create_fast_row_vec_access_d 1666 16.0 0.009 0.009 0.013 0.013 dbcsr_iterator_seek 31025 16.8 0.013 0.013 0.013 0.013 transpose_index_local 933 14.3 0.003 0.003 0.013 0.013 create_fast_col_vec_access_d 1666 16.0 0.009 0.009 0.013 0.013 build_neighbor_lists_sap_ppnl 11 7.9 0.012 0.012 0.012 0.012 cp_fm_triangular_multiply 11 10.8 0.012 0.012 0.012 0.012 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.011 0.011 dbcsr_mm_multrec_finalize 2150 17.4 0.011 0.011 0.011 0.011 cp_fm_init_random 1 8.0 0.011 0.011 0.011 0.011 dbcsr_scale_anytype 1901 14.8 0.006 0.006 0.010 0.010 dbcsr_scale_d 222 13.5 0.000 0.000 0.010 0.010 make_full_kinetic 11 9.9 0.000 0.000 0.010 0.010 mp_sum_l 10222 13.5 0.009 0.009 0.009 0.009 parser_read_line 2733 4.0 0.001 0.001 0.009 0.009 rs_pw_transfer_RS2PW_20 116 11.6 0.008 0.008 0.008 0.008 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.008 0.008 dbcsr_make_dbcsr_index 11202 16.3 0.008 0.008 0.008 0.008 parser_read_line_low 5 5.0 0.008 0.008 0.008 0.008 rs_pw_transfer_PW2RS_20 116 14.3 0.008 0.008 0.008 0.008 dbcsr_hadamard_product 98 13.0 0.006 0.006 0.007 0.007 get_fft_scratch 1172 15.6 0.007 0.007 0.007 0.007 mp_isend_iv 8556 16.4 0.007 0.007 0.007 0.007 dbcsr_get_data_size_used 4987 14.8 0.006 0.006 0.006 0.006 wfs_update 11 5.9 0.000 0.000 0.006 0.006 write_trajectory 44 4.9 0.001 0.001 0.006 0.006 mp_sum_d 3589 12.1 0.005 0.005 0.005 0.005 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.005 0.005 mp_allgather_i34 2150 14.4 0.005 0.005 0.005 0.005 mp_alltoall_i11v 1557 13.9 0.004 0.004 0.004 0.004 cp_fm_scale_and_add 24 9.0 0.004 0.004 0.004 0.004 cp_fm_to_fm_matrix 21 7.9 0.004 0.004 0.004 0.004 Gram_Schmidt_ortho_d 1550 14.0 0.004 0.004 0.004 0.004 write_particle_coordinates 11 5.9 0.004 0.004 0.004 0.004 mp_alltoall_i22 621 13.8 0.004 0.004 0.004 0.004 build_neighbor_lists_sab_core 11 7.9 0.004 0.004 0.004 0.004 dbcsr_make_index_local_row 4300 14.4 0.004 0.004 0.004 0.004 dbcsr_index_prune_deleted 3718 15.7 0.004 0.004 0.004 0.004 DGKS_ortho_d 1550 14.0 0.003 0.003 0.004 0.004 dbcsr_get_local_rows 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 create_replicated_col_vec_from 116 13.4 0.001 0.001 0.003 0.003 pw_pool_create_pw 2356 11.8 0.003 0.003 0.003 0.003 dbcsr_mm_sched_init 2150 16.4 0.002 0.002 0.003 0.003 pw_pool_give_back_pw 2795 12.0 0.003 0.003 0.003 0.003 pw_poisson_rebuild 116 11.3 0.003 0.003 0.003 0.003 mp_sum_dv 6489 15.2 0.003 0.003 0.003 0.003 write_restart 10 4.0 0.002 0.002 0.003 0.003 scf_post_calculation_gpw 11 5.9 0.000 0.000 0.002 0.002 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 scf_c_write_parameters 1 3.0 0.002 0.002 0.002 0.002 dbcsr_get_local_cols 3882 14.1 0.002 0.002 0.002 0.002 qs_scf_loop_print 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 buffer_matrices_ensure_size 4300 14.4 0.002 0.002 0.002 0.002 calculate_ecore_overlap 22 5.9 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 mp_cart_sub 308 13.3 0.002 0.002 0.002 0.002 write_mo_set_to_restart 105 7.5 0.001 0.001 0.001 0.001 rs_pw_transfer_RS2PW_10 116 11.6 0.001 0.001 0.001 0.001 rs_pw_transfer_PW2RS_10 116 14.3 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 dbcsr_get_global_row_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 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 dbcsr_gershgorin_norm 46 11.0 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_bcast_b 1781 13.7 0.001 0.001 0.001 0.001 mp_bcast_av 520 1.0 0.001 0.001 0.001 0.001 cp_fm_scale 10 9.0 0.001 0.001 0.001 0.001 external_control 115 7.1 0.001 0.001 0.001 0.001 dbcsr_mm_sched_finalize 2150 18.4 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 init_cube_info 4 6.0 0.001 0.001 0.001 0.001 release_fast_vec_access 3332 15.0 0.001 0.001 0.001 0.001 qs_scf_print_scf_summary 11 7.9 0.001 0.001 0.001 0.001 mp_bcast_dv 1666 16.0 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 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 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 update_subsys 1 6.0 0.000 0.000 0.001 0.001 rot_ana 1 3.0 0.000 0.000 0.001 0.001 dbcsr_mm_hostdrv_init 2150 17.4 0.001 0.001 0.001 0.001 section_coord_val_set 1 7.0 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 0.001 0.001 restraint_control 11 3.9 0.000 0.000 0.001 0.001 write_mo_dependent_results 11 7.9 0.000 0.000 0.001 0.001 qs_efield_berry_phase 116 10.3 0.001 0.001 0.001 0.001 build_neighbor_lists 1 7.0 0.000 0.000 0.000 0.000 calculate_atom_vxc_lda 10 11.0 0.000 0.000 0.000 0.000 cp_fm_release 230 11.4 0.000 0.000 0.000 0.000 mp_maxloc_dv 1043 1.0 0.000 0.000 0.000 0.000 multiply_cannon_metrocomm3 2150 15.4 0.000 0.000 0.000 0.000 mp_sum_iv 258 11.4 0.000 0.000 0.000 0.000 multiply_cannon_metrocomm1 2150 15.4 0.000 0.000 0.000 0.000 diamat_all 1 4.0 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_dm 460 4.9 0.000 0.000 0.000 0.000 qs_scf_ensure_mos 11 5.9 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 topology_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000 set_mo_occupation_1 117 9.4 0.000 0.000 0.000 0.000 atom_int_setup 2 9.0 0.000 0.000 0.000 0.000 qs_energies_properties 11 5.9 0.000 0.000 0.000 0.000 init_interaction_radii 1 3.0 0.000 0.000 0.000 0.000 temperature_control 10 3.0 0.000 0.000 0.000 0.000 calculate_ecore_self 22 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 pw_grid_distribute 4 8.0 0.000 0.000 0.000 0.000 cp_fm_set_all 1 8.0 0.000 0.000 0.000 0.000 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.000 0.000 write_structure_data 12 4.8 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_charges 11 6.9 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 update_particle_set 20 4.0 0.000 0.000 0.000 0.000 qs_scf_post_ps_implicit 11 8.9 0.000 0.000 0.000 0.000 initialize_velocities 1 4.0 0.000 0.000 0.000 0.000 atom2d_build 11 7.9 0.000 0.000 0.000 0.000 create_grid_atom 2 9.0 0.000 0.000 0.000 0.000 init_orb_basis_set 2 5.0 0.000 0.000 0.000 0.000 mp_bcast_i 521 2.0 0.000 0.000 0.000 0.000 qs_scf_post_transport 11 8.9 0.000 0.000 0.000 0.000 mp_bcast_im 117 14.3 0.000 0.000 0.000 0.000 topology_connectivity_pack_2 1 4.0 0.000 0.000 0.000 0.000 mp_max_i 390 1.6 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.ssmp -i H2O-32.inp -o H2O-32-ssmp-1x8.out Final total energy: -550.50556087855693 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.022 96.160 96.160 qs_mol_dyn_low 1 2.0 0.004 0.004 95.659 95.659 qs_forces 11 3.9 0.001 0.001 95.605 95.605 qs_energies 11 4.9 0.001 0.001 86.440 86.440 scf_env_do_scf 11 5.9 0.001 0.001 75.300 75.300 scf_env_do_scf_inner_loop 105 6.5 0.014 0.014 70.087 70.087 velocity_verlet 10 3.0 0.002 0.002 58.147 58.147 qs_rho_update_rho 116 7.6 0.001 0.001 38.869 38.869 calculate_rho_elec 116 8.6 35.670 35.670 38.868 38.868 rebuild_ks_matrix 116 8.3 0.001 0.001 32.657 32.657 qs_ks_build_kohn_sham_matrix 116 9.3 0.019 0.019 32.656 32.656 qs_ks_update_qs_env 116 7.6 0.001 0.001 29.189 29.189 sum_up_and_integrate 116 10.3 0.190 0.190 24.878 24.878 integrate_v_rspace_low 116 11.3 22.722 22.722 24.688 24.688 dbcsr_multiply_generic 2150 12.4 0.111 0.111 10.581 10.581 qs_scf_new_mos 105 7.5 0.001 0.001 8.787 8.787 qs_scf_loop_do_ot 105 8.5 0.001 0.001 8.786 8.786 ot_scf_mini 105 9.5 0.003 0.003 8.096 8.096 make_m2s 4300 13.4 0.057 0.057 6.980 6.980 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 6.078 6.078 make_images 4300 14.4 0.579 0.579 5.830 5.830 pw_transfer 1403 11.6 0.104 0.104 5.828 5.828 fft_wrap_pw1pw2 1171 12.6 0.011 0.011 5.605 5.605 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 5.242 5.242 init_scf_loop 11 6.9 0.000 0.000 5.160 5.160 fft_wrap_pw1pw2_140 475 13.2 0.190 0.190 4.984 4.984 ot_mini 105 10.5 0.001 0.001 4.881 4.881 hybrid_alltoall_any 4453 16.3 4.582 4.582 4.866 4.866 init_scf_run 11 5.9 0.001 0.001 4.810 4.810 scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.809 4.809 make_images_data 4300 15.4 0.075 0.075 4.778 4.778 wfi_extrapolate 11 7.9 0.001 0.001 4.284 4.284 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.920 3.920 fft3d_s 1172 14.6 3.507 3.507 3.514 3.514 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.190 3.190 density_rs2pw 116 9.6 0.007 0.007 3.159 3.159 qs_create_task_list 11 7.9 0.000 0.000 2.880 2.880 generate_qs_task_list 11 8.9 2.456 2.456 2.880 2.880 qs_ot_get_derivative 105 11.5 0.001 0.001 2.618 2.618 build_core_ppl_forces 11 5.9 2.577 2.577 2.577 2.577 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 2.575 2.575 multiply_cannon 2150 13.4 0.193 0.193 2.446 2.446 ot_diis_step 105 11.5 0.005 0.005 2.260 2.260 qs_vxc_create 116 10.3 0.002 0.002 2.236 2.236 xc_vxc_pw_create 116 11.3 0.710 0.710 2.234 2.234 pw_poisson_solve 116 10.3 0.805 0.805 2.149 2.149 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 2.065 2.065 apply_single 116 13.6 0.000 0.000 2.064 2.064 multiply_cannon_loop 2150 14.4 0.020 0.020 2.054 2.054 multiply_cannon_multrec 2150 15.4 2.017 2.017 2.033 2.033 potential_pw2rs 116 12.3 0.035 0.035 1.903 1.903 prepare_preconditioner 11 7.9 0.000 0.000 1.815 1.815 make_preconditioner 11 8.9 0.000 0.000 1.815 1.815 dbcsr_complete_redistribute 329 12.2 1.270 1.270 1.573 1.573 xc_rho_set_and_dset_create 116 12.3 0.003 0.003 1.524 1.524 copy_dbcsr_to_fm 153 11.3 0.003 0.003 1.487 1.487 xc_functional_eval 116 13.3 1.479 1.479 1.479 1.479 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.456 1.456 build_core_ppl 11 7.9 1.394 1.394 1.394 1.394 build_kinetic_matrix_low 22 6.9 1.224 1.224 1.305 1.305 build_overlap_matrix_low 22 6.9 1.226 1.226 1.305 1.305 pw_scatter_s 580 15.2 1.214 1.214 1.214 1.214 pw_integral_ab 116 11.3 1.199 1.199 1.199 1.199 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 1.162 1.162 dbcsr_make_dense_low 5450 15.5 0.050 0.050 1.154 1.154 make_dense_data 5450 16.5 0.966 0.966 1.092 1.092 dbcsr_make_images_dense 3718 14.7 0.022 0.022 0.984 0.984 qs_ot_get_p 116 10.4 0.001 0.001 0.981 0.981 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.913 0.913 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 0.899 0.899 calculate_dm_sparse 116 9.5 0.001 0.001 0.798 0.798 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.763 0.763 build_core_ppnl_forces 11 5.9 0.713 0.713 0.713 0.713 dbcsr_dot_sd 1166 11.9 0.694 0.694 0.695 0.695 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.664 0.664 pw_gather_s 591 14.1 0.646 0.646 0.646 0.646 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.613 0.613 dbcsr_finalize 5303 13.6 0.066 0.066 0.591 0.591 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.559 0.559 rs_pw_transfer 950 11.9 0.011 0.011 0.496 0.496 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.451 0.451 qs_init_subsys 1 2.0 0.001 0.001 0.451 0.451 calculate_ptrace_kp 232 9.3 0.001 0.001 0.450 0.450 qs_env_setup 1 3.0 0.000 0.000 0.447 0.447 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.447 0.447 pw_env_rebuild 1 5.0 0.000 0.000 0.447 0.447 dbcsr_merge_all 4695 14.8 0.151 0.151 0.446 0.446 fft_wrap_pw1pw2_50 232 14.0 0.021 0.021 0.429 0.429 pw_grid_setup 4 6.0 0.000 0.000 0.425 0.425 pw_grid_setup_internal 4 7.0 0.004 0.004 0.425 0.425 distribute_tasks 11 9.9 0.423 0.423 0.423 0.423 dbcsr_copy 1998 11.9 0.072 0.072 0.404 0.404 qs_ot_p2m_diag 50 11.0 0.051 0.051 0.372 0.372 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.352 0.352 pw_grid_sort 4 8.0 0.267 0.267 0.343 0.343 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.312 0.312 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.196 0.196 0.311 0.311 dbcsr_copy_into_existing 22 7.9 0.310 0.310 0.310 0.310 pw_copy 928 12.7 0.308 0.308 0.308 0.308 mp_alltoall_d11v 4921 17.0 0.306 0.306 0.306 0.306 dbcsr_desymmetrize_deep 153 12.3 0.090 0.090 0.300 0.300 dbcsr_create_new 24197 14.8 0.177 0.177 0.276 0.276 dbcsr_sort_indices 10595 16.4 0.271 0.271 0.271 0.271 calculate_rho_core 11 7.9 0.121 0.121 0.269 0.269 dbcsr_make_dense 1732 13.9 0.009 0.009 0.267 0.267 make_basis_sm 11 9.8 0.000 0.000 0.266 0.266 dbcsr_special_finalize 4300 15.4 0.012 0.012 0.256 0.256 quick_finalize 4592 16.4 0.048 0.048 0.247 0.247 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 0.246 0.246 reorthogonalize_vectors 10 9.0 0.000 0.000 0.242 0.242 dbcsr_make_undense 1732 13.9 0.188 0.188 0.240 0.240 ot_scf_init 11 7.9 0.001 0.001 0.216 0.216 cp_dbcsr_syevd 50 12.0 0.003 0.003 0.214 0.214 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.199 0.199 calculate_w_matrix_ot 11 6.9 0.001 0.001 0.199 0.199 rs_pw_transfer_RS2PW_140 127 11.5 0.198 0.198 0.198 0.198 rs_pw_transfer_PW2RS_140 127 13.9 0.196 0.196 0.196 0.196 dbcsr_add_d 1679 12.8 0.002 0.002 0.190 0.190 dbcsr_add_anytype 1679 13.8 0.058 0.058 0.188 0.188 build_neighbor_lists_sab_all 11 7.9 0.169 0.169 0.169 0.169 pw_axpy 580 10.6 0.165 0.165 0.165 0.165 dbcsr_data_copy_aa2 1313 15.0 0.162 0.162 0.162 0.162 arnoldi_extremal 116 11.4 0.001 0.001 0.162 0.162 arnoldi_normal_ev 116 12.4 0.003 0.003 0.160 0.160 cp_fm_syevd 50 13.0 0.159 0.159 0.160 0.160 dbcsr_reserve_blocks 728 14.3 0.135 0.135 0.153 0.153 calculate_first_density_matrix 1 7.0 0.000 0.000 0.152 0.152 cp_fm_cholesky_invert 11 10.9 0.150 0.150 0.150 0.150 fft_wrap_pw1pw2_20 232 14.0 0.006 0.006 0.150 0.150 dbcsr_iterator_start 31025 15.8 0.124 0.124 0.138 0.138 copy_fm_to_dbcsr_bc 176 12.2 0.092 0.092 0.133 0.133 build_core_ppnl 11 7.9 0.128 0.128 0.128 0.128 make_images_pack 4300 15.4 0.109 0.109 0.123 0.123 copy_dbcsr_to_fm_bc 153 12.3 0.120 0.120 0.121 0.121 build_subspace 116 13.4 0.007 0.007 0.111 0.111 dbcsr_iterator_stop 31025 15.8 0.099 0.099 0.106 0.106 dbcsr_matrix_vector_mult 1666 14.0 0.013 0.013 0.105 0.105 tree_to_linear_d 925 14.8 0.103 0.103 0.103 0.103 dbcsr_make_untransposed_blocks 2581 13.3 0.087 0.087 0.099 0.099 build_neighbor_lists_sab_orb 11 7.9 0.097 0.097 0.097 0.097 dbcsr_make_index_exist 24197 15.8 0.086 0.086 0.086 0.086 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.086 0.086 dbcsr_data_release 163492 15.9 0.084 0.084 0.084 0.084 cp_fm_cholesky_decompose 22 10.9 0.082 0.082 0.082 0.082 integrate_v_core_rspace 11 7.9 0.065 0.065 0.082 0.082 pw_grid_assign 4 8.0 0.078 0.078 0.078 0.078 sort_shells 4 9.0 0.076 0.076 0.076 0.076 dbcsr_new_transposed 933 13.3 0.017 0.017 0.073 0.073 dbcsr_work_destroy_all 9287 15.6 0.046 0.046 0.069 0.069 dbcsr_destroy 23182 14.0 0.036 0.036 0.068 0.068 setup_rec_index_2d 4300 14.4 0.068 0.068 0.068 0.068 dbcsr_work_create 9287 14.6 0.047 0.047 0.065 0.065 dbcsr_add_wm_from_matrix 431 12.9 0.029 0.029 0.062 0.062 dbcsr_data_new 103140 15.3 0.062 0.062 0.062 0.062 dbcsr_mm_multrec_init 2150 14.4 0.004 0.004 0.060 0.060 cp_fm_create 225 11.7 0.058 0.058 0.058 0.058 dbcsr_mm_csr_init 2150 15.4 0.039 0.039 0.056 0.056 setup_buffer_matrices 4300 14.4 0.012 0.012 0.054 0.054 dbcsr_make_index_list 4300 14.4 0.047 0.047 0.047 0.047 dbcsr_set 4138 14.9 0.004 0.004 0.047 0.047 dbcsr_zero 4236 15.8 0.043 0.043 0.043 0.043 pw_zero 116 10.6 0.043 0.043 0.043 0.043 md_write_output 11 3.9 0.038 0.038 0.043 0.043 cp_gemm 81 9.0 0.000 0.000 0.043 0.043 cp_gemm_fm_gemm 81 10.0 0.000 0.000 0.042 0.042 cp_fm_gemm 81 11.0 0.042 0.042 0.042 0.042 rs_grid_zero 475 9.6 0.042 0.042 0.042 0.042 md_output 10 3.0 0.000 0.000 0.042 0.042 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.041 0.041 qs_rho_rebuild 11 8.9 0.000 0.000 0.041 0.041 dbcsr_reserve_all_blocks 640 14.1 0.001 0.001 0.040 0.040 mp_alltoall_i11v 4921 16.1 0.038 0.038 0.038 0.038 cp_fm_upper_to_full 22 12.4 0.037 0.037 0.037 0.037 rs_pw_transfer_RS2PW_50 116 11.6 0.037 0.037 0.037 0.037 rs_pw_transfer_PW2RS_50 116 14.3 0.036 0.036 0.036 0.036 dbcsr_matrix_vector_mult_local 1666 15.0 0.026 0.026 0.032 0.032 dbcsr_make_dists_dense 1859 13.7 0.027 0.027 0.032 0.032 fft_wrap_pw1pw2_10 232 14.0 0.003 0.003 0.031 0.031 build_neighbor_lists_sac_ppl 11 7.9 0.028 0.028 0.028 0.028 dbcsr_fill_wm_from_matrix 431 13.9 0.026 0.026 0.028 0.028 dbcsr_scale_by_vector_anytype 205 11.2 0.026 0.026 0.027 0.027 dbcsr_redistribute 139 14.6 0.020 0.020 0.025 0.025 create_qs_kind_set 1 2.0 0.000 0.000 0.025 0.025 read_qs_kind 2 3.0 0.016 0.016 0.025 0.025 merge_index 4695 15.8 0.023 0.023 0.023 0.023 compute_max_radius 1 6.0 0.021 0.021 0.021 0.021 dbcsr_col_vec_to_rep_row 1666 15.0 0.009 0.009 0.021 0.021 dbcsr_switch_data_area 13404 16.2 0.013 0.013 0.019 0.019 multiply_cannon_multrec_finali 2150 16.4 0.003 0.003 0.015 0.015 compute_evals 116 13.4 0.015 0.015 0.015 0.015 pw_scale 116 10.3 0.015 0.015 0.015 0.015 arnoldi_init 116 13.4 0.002 0.002 0.015 0.015 create_fast_row_vec_access 1666 15.0 0.001 0.001 0.015 0.015 fill_hash_tables 2150 16.4 0.014 0.014 0.014 0.014 dbcsr_iterator_seek 31025 16.8 0.014 0.014 0.014 0.014 dbcsr_distribution_new 11787 14.0 0.014 0.014 0.014 0.014 create_fast_col_vec_access 1666 15.0 0.001 0.001 0.014 0.014 create_fast_row_vec_access_d 1666 16.0 0.009 0.009 0.013 0.013 dbcsr_cholesky_invert 11 12.9 0.004 0.004 0.012 0.012 transpose_index_local 933 14.3 0.003 0.003 0.012 0.012 build_neighbor_lists_sap_ppnl 11 7.9 0.012 0.012 0.012 0.012 create_fast_col_vec_access_d 1666 16.0 0.009 0.009 0.012 0.012 dbcsr_mm_multrec_finalize 2150 17.4 0.011 0.011 0.012 0.012 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.012 0.012 cp_dbcsr_cholesky_decompose 11 12.9 0.002 0.002 0.012 0.012 cp_fm_init_random 1 8.0 0.011 0.011 0.011 0.011 dbcsr_scale_anytype 1901 14.8 0.006 0.006 0.010 0.010 dbcsr_scale_d 222 13.5 0.000 0.000 0.010 0.010 parser_read_line 2733 4.0 0.001 0.001 0.009 0.009 rs_pw_transfer_RS2PW_20 116 11.6 0.009 0.009 0.009 0.009 parser_read_line_low 5 5.0 0.008 0.008 0.008 0.008 dbcsr_make_dbcsr_index 11202 16.3 0.008 0.008 0.008 0.008 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.008 0.008 make_full_kinetic 11 9.9 0.000 0.000 0.008 0.008 rs_pw_transfer_PW2RS_20 116 14.3 0.007 0.007 0.007 0.007 dbcsr_hadamard_product 98 13.0 0.006 0.006 0.007 0.007 get_fft_scratch 1172 15.6 0.007 0.007 0.007 0.007 dbcsr_get_data_size_used 4987 14.8 0.007 0.007 0.007 0.007 wfs_update 11 5.9 0.000 0.000 0.006 0.006 make_images_sizes 4300 15.4 0.005 0.005 0.006 0.006 cp_fm_to_fm_matrix 71 12.2 0.005 0.005 0.005 0.005 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.005 0.005 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 Gram_Schmidt_ortho_d 1550 14.0 0.004 0.004 0.004 0.004 build_neighbor_lists_sab_core 11 7.9 0.004 0.004 0.004 0.004 dbcsr_index_prune_deleted 3718 15.7 0.004 0.004 0.004 0.004 dbcsr_get_local_rows 3882 14.1 0.003 0.003 0.003 0.003 DGKS_ortho_d 1550 14.0 0.003 0.003 0.003 0.003 create_replicated_col_vec_from 116 13.4 0.000 0.000 0.003 0.003 write_particle_coordinates 11 5.9 0.003 0.003 0.003 0.003 create_replicated_row_vec_from 116 13.4 0.000 0.000 0.003 0.003 pw_poisson_rebuild 116 11.3 0.003 0.003 0.003 0.003 dbcsr_mm_sched_init 2150 16.4 0.002 0.002 0.003 0.003 pw_pool_create_pw 2356 11.8 0.003 0.003 0.003 0.003 write_restart 10 4.0 0.002 0.002 0.003 0.003 pw_pool_give_back_pw 2795 12.0 0.003 0.003 0.003 0.003 scf_post_calculation_gpw 11 5.9 0.000 0.000 0.003 0.003 topology_control 1 2.0 0.000 0.000 0.002 0.002 buffer_matrices_ensure_size 4300 14.4 0.002 0.002 0.002 0.002 cp_fm_triangular_multiply 11 10.8 0.002 0.002 0.002 0.002 mp_sum_l 10222 13.5 0.002 0.002 0.002 0.002 dbcsr_get_local_cols 3882 14.1 0.002 0.002 0.002 0.002 qs_scf_loop_print 105 7.5 0.002 0.002 0.002 0.002 scf_c_write_parameters 1 3.0 0.002 0.002 0.002 0.002 calculate_ecore_overlap 22 5.9 0.002 0.002 0.002 0.002 write_available_results 11 6.9 0.000 0.000 0.002 0.002 cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.002 rs_pw_transfer_PW2RS_10 116 14.3 0.002 0.002 0.002 0.002 mp_sum_d 3587 12.1 0.001 0.001 0.001 0.001 write_mo_set_to_restart 105 7.5 0.001 0.001 0.001 0.001 rs_pw_transfer_RS2PW_10 116 11.6 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 dbcsr_get_global_row_map 2150 13.4 0.001 0.001 0.001 0.001 mp_alltoall_i44 4300 16.4 0.001 0.001 0.001 0.001 connectivity_control 1 3.0 0.000 0.000 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 ot_scf_read_input 11 7.9 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 cp_fm_scale 10 9.0 0.001 0.001 0.001 0.001 cp_fm_scale_and_add 24 9.0 0.001 0.001 0.001 0.001 dbcsr_mm_sched_finalize 2150 18.4 0.001 0.001 0.001 0.001 topology_generate_bond 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 init_cube_info 4 6.0 0.001 0.001 0.001 0.001 ot_readwrite_input 11 8.9 0.001 0.001 0.001 0.001 release_fast_vec_access 3332 15.0 0.001 0.001 0.001 0.001 qs_scf_print_scf_summary 11 7.9 0.001 0.001 0.001 0.001 mp_allgather_i34 2150 14.4 0.001 0.001 0.001 0.001 mp_sum_b 3751 13.7 0.001 0.001 0.001 0.001 coordinate_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 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 qs_efield_berry_phase 116 10.3 0.001 0.001 0.001 0.001 dump_info_core_hamiltonian 22 6.9 0.001 0.001 0.001 0.001 external_control 115 7.1 0.001 0.001 0.001 0.001 update_subsys 1 6.0 0.000 0.000 0.001 0.001 pw_create 373 12.8 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 0.001 0.001 section_coord_val_set 1 7.0 0.001 0.001 0.001 0.001 multiply_cannon_metrocomm1 2150 15.4 0.001 0.001 0.001 0.001 restraint_control 11 3.9 0.000 0.000 0.000 0.000 write_mo_dependent_results 11 7.9 0.000 0.000 0.000 0.000 dbcsr_mm_hostdrv_init 2150 17.4 0.000 0.000 0.000 0.000 build_neighbor_lists 1 7.0 0.000 0.000 0.000 0.000 calculate_atom_vxc_lda 10 11.0 0.000 0.000 0.000 0.000 rot_ana 1 3.0 0.000 0.000 0.000 0.000 cp_fm_release 230 11.4 0.000 0.000 0.000 0.000 mp_bcast_b 1731 13.6 0.000 0.000 0.000 0.000 multiply_cannon_metrocomm3 2150 15.4 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 mp_bcast_dv 1666 16.0 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 diamat_all 1 4.0 0.000 0.000 0.000 0.000 qs_scf_post_charges 11 6.9 0.000 0.000 0.000 0.000 atom_int_setup 2 9.0 0.000 0.000 0.000 0.000 fix_atom_control 11 3.9 0.000 0.000 0.000 0.000 topology_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000 mp_alltoall_i22 621 13.8 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 qs_energies_properties 11 5.9 0.000 0.000 0.000 0.000 initialize_velocities 1 4.0 0.000 0.000 0.000 0.000 temperature_control 10 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 create_local_fixd_list 11 4.9 0.000 0.000 0.000 0.000 qs_scf_post_ps_implicit 11 8.9 0.000 0.000 0.000 0.000 resp_fit 11 7.9 0.000 0.000 0.000 0.000 write_structure_data 12 4.8 0.000 0.000 0.000 0.000 mp_maxloc_dv 1027 1.0 0.000 0.000 0.000 0.000 init_interaction_radii 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 create_grid_atom 2 9.0 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_post_transport 11 8.9 0.000 0.000 0.000 0.000 mp_cart_create 158 13.2 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 mp_comm_free 468 13.1 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 : 1 ------------------------------------------------------------------------------- Plot: name="perf", title="H2O-32.inp", ylabel="time [s]" PlotPoint: name="popt-8x1", plot="perf", label="popt-8x1", y=81.767000, yerr=0.0 PlotPoint: name="psmp-8x1", plot="perf", label="psmp-8x1", y=81.526000, yerr=0.0 PlotPoint: name="psmp-4x2", plot="perf", label="psmp-4x2", y=86.026000, yerr=0.0 PlotPoint: name="psmp-2x4", plot="perf", label="psmp-2x4", y=89.261000, yerr=0.0 PlotPoint: name="psmp-1x8", plot="perf", label="psmp-1x8", y=94.082000, yerr=0.0 PlotPoint: name="ssmp-1x8", plot="perf", label="ssmp-1x8", y=96.160000, yerr=0.0 Timings for H2O-32.inp popt-8x1: runtime 82 sec psmp-8x1: runtime 82 sec psmp-4x2: runtime 86 sec psmp-2x4: runtime 89 sec psmp-1x8: runtime 94 sec ssmp-1x8: runtime 96 sec Mean runtime: 88.1 sec Max deviation: 8.0 sec (9.1%) Summary: Runtime varied by 9.1% (threshold: 15.0%) Status: OK EndDate: 2020-04-08 20:06:26+00:00