StartDate: 2019-12-15 15:29:03+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: d15fe601a7ac210c742e5c756bfe2ca1dee4d8a0 CommitTime: 2019-12-15 16:24:44 +0100 CommitAuthor: Ole Schütt CommitSubject: Dashboard: Reformat according to black Trying to pull image cp2k-toolchain-mpich... success :-) Trying to pull image cp2k-scaling... success :-) #################### Running Image cp2k-scaling #################### ========== Fetching Git Commit ========== CommitSHA: d15fe601a7ac210c742e5c756bfe2ca1dee4d8a0 CommitTime: 2019-12-15 16:24:44 +0100 CommitAuthor: Ole Schütt CommitSubject: Dashboard: Reformat according to black ========== Running Test ========== ========== Compiling CP2K ========== Compiling cp2k.popt... done. Compiling cp2k.psmp... done. Compiling cp2k.ssmp... done. ========== Running Scaling Test ========== Running tests for H2O-32.inp ... Running env OMP_NUM_THREADS=1 mpiexec -np 8 ../../exe/local/cp2k.popt -i H2O-32.inp -o H2O-32-popt-8x1.out Final total energy: -550.50556087855784 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.007 0.008 89.678 89.679 qs_mol_dyn_low 1 2.0 0.004 0.004 89.520 89.525 qs_forces 11 3.9 0.001 0.001 89.472 89.473 qs_energies 11 4.9 0.001 0.001 82.528 82.529 scf_env_do_scf 11 5.9 0.001 0.001 75.156 75.157 scf_env_do_scf_inner_loop 105 6.5 0.006 0.013 71.245 71.246 velocity_verlet 10 3.0 0.001 0.001 52.539 52.544 qs_rho_update_rho 116 7.6 0.001 0.001 44.262 44.265 calculate_rho_elec 116 8.6 37.717 39.085 44.262 44.265 rebuild_ks_matrix 116 8.3 0.001 0.001 33.168 33.175 qs_ks_build_kohn_sham_matrix 116 9.3 0.017 0.017 33.167 33.174 qs_ks_update_qs_env 116 7.6 0.001 0.001 29.273 29.281 sum_up_and_integrate 116 10.3 0.038 0.039 28.262 28.277 integrate_v_rspace 116 11.3 23.655 24.428 28.224 28.239 density_rs2pw 116 9.6 0.007 0.007 5.741 6.977 pw_transfer 1403 11.6 0.084 0.086 6.830 6.894 fft_wrap_pw1pw2 1171 12.6 0.010 0.010 6.611 6.675 dbcsr_multiply_generic 2150 12.4 0.095 0.098 6.085 6.097 fft_wrap_pw1pw2_140 475 13.2 0.441 0.453 5.941 6.047 qs_scf_new_mos 105 7.5 0.001 0.001 5.016 5.027 qs_scf_loop_do_ot 105 8.5 0.001 0.001 5.015 5.026 rs_pw_transfer 950 11.9 0.014 0.014 3.628 4.911 init_scf_run 11 5.9 0.000 0.001 4.812 4.812 scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.812 4.812 fft3d_ps 1171 14.6 3.442 3.561 4.719 4.772 ot_scf_mini 105 9.5 0.002 0.003 4.560 4.565 wfi_extrapolate 11 7.9 0.001 0.001 4.313 4.314 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.973 3.974 init_scf_loop 11 6.9 0.000 0.000 3.902 3.902 multiply_cannon 2150 13.4 0.200 0.203 3.571 3.657 rs_pw_transfer_RS2PW_140 127 11.5 0.408 0.458 2.229 3.509 mp_waitany 3048 13.7 2.064 3.384 2.064 3.384 potential_pw2rs 116 12.3 0.008 0.008 2.974 2.982 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.830 2.955 ot_mini 105 10.5 0.001 0.001 2.717 2.721 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 2.454 2.454 multiply_cannon_multrec 8600 14.4 2.009 2.047 2.018 2.056 rs_distribute_matrix 243 10.9 0.362 0.390 1.740 1.964 make_m2s 4300 13.4 0.054 0.056 1.760 1.810 build_core_ppl_forces 11 5.9 1.667 1.799 1.667 1.799 mp_waitall_1 91634 16.2 1.628 1.758 1.628 1.758 qs_ot_get_derivative 105 11.5 0.001 0.001 1.568 1.573 mp_alltoall_d11v 2117 13.8 1.217 1.567 1.217 1.567 qs_vxc_create 116 10.3 0.002 0.002 1.503 1.535 xc_vxc_pw_create 116 11.3 0.092 0.096 1.502 1.533 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 1.406 1.470 make_images 4300 14.4 0.127 0.129 1.318 1.365 xc_rho_set_and_dset_create 116 12.3 0.003 0.004 1.286 1.345 xc_functional_eval 116 13.3 1.251 1.312 1.251 1.312 ot_diis_step 105 11.5 0.004 0.004 1.141 1.141 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 1.107 1.114 apply_single 116 13.6 0.000 0.001 1.107 1.114 qs_env_update_s_mstruct 11 6.9 0.014 0.018 1.007 1.077 build_core_ppl 11 7.9 0.954 1.019 0.954 1.019 rs_pw_transfer_PW2RS_140 127 13.9 0.450 0.468 0.878 0.911 multiply_cannon_metrocomm3 8600 14.4 0.023 0.023 0.801 0.838 dbcsr_finalize 5430 13.5 0.023 0.024 0.722 0.832 mp_alltoall_z22v 1171 16.6 0.695 0.785 0.695 0.785 dbcsr_merge_all 2989 14.6 0.230 0.294 0.672 0.782 pw_scatter_p 580 15.2 0.718 0.723 0.718 0.723 prepare_preconditioner 11 7.9 0.000 0.000 0.696 0.699 make_preconditioner 11 8.9 0.000 0.000 0.696 0.699 pw_gather_p 591 14.1 0.674 0.694 0.674 0.694 qs_create_task_list 11 7.9 0.000 0.000 0.684 0.688 generate_qs_task_list 11 8.9 0.355 0.463 0.684 0.688 yz_to_x 591 15.1 0.244 0.269 0.624 0.671 mp_sum_d 4062 11.9 0.411 0.651 0.411 0.651 x_to_yz 580 16.1 0.323 0.342 0.637 0.648 qs_ot_get_p 116 10.4 0.001 0.001 0.640 0.643 make_full_inverse_cholesky 11 9.9 0.000 0.000 0.594 0.610 make_images_data 4300 15.4 0.042 0.045 0.549 0.597 qs_ot_get_derivative_diag 49 12.0 0.001 0.002 0.566 0.569 pw_poisson_solve 116 10.3 0.377 0.378 0.555 0.555 build_kinetic_matrix 22 6.9 0.517 0.540 0.526 0.549 fft_wrap_pw1pw2_50 232 14.0 0.039 0.041 0.523 0.537 calculate_dm_sparse 116 9.5 0.001 0.001 0.516 0.525 build_overlap_matrix 22 6.9 0.496 0.514 0.506 0.524 hybrid_alltoall_any 4453 16.3 0.102 0.195 0.464 0.520 build_core_ppnl_forces 11 5.9 0.460 0.502 0.460 0.502 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.444 0.445 dbcsr_make_dense_low 7309 15.5 0.038 0.039 0.381 0.391 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.388 0.389 calculate_rho_core 11 7.9 0.019 0.021 0.303 0.369 distribute_tasks 11 9.9 0.066 0.068 0.329 0.369 dbcsr_make_images_dense 3718 14.7 0.028 0.028 0.357 0.368 make_dense_data 7309 16.5 0.301 0.310 0.321 0.331 make_images_pack 4300 15.4 0.314 0.320 0.324 0.330 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.323 0.327 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.324 0.326 pw_copy 928 12.7 0.311 0.313 0.311 0.313 rs_grid_zero 602 10.7 0.301 0.307 0.301 0.307 dbcsr_complete_redistribute 329 12.2 0.102 0.110 0.262 0.283 calculate_ecore_overlap 22 5.9 0.000 0.000 0.136 0.280 cp_fm_cholesky_invert 11 10.9 0.258 0.280 0.258 0.280 rs_pw_transfer_PW2RS_50 116 14.3 0.113 0.117 0.226 0.257 qs_ot_p2m_diag 50 11.0 0.011 0.011 0.248 0.248 multiply_cannon_metrocomm1 8600 14.4 0.009 0.010 0.211 0.244 tree_to_linear_d 1052 14.6 0.210 0.236 0.210 0.236 mp_sum_l 10230 13.5 0.214 0.229 0.214 0.229 load_balance_distributed 11 10.9 0.000 0.000 0.182 0.221 compute_load_list 22 11.9 0.059 0.062 0.179 0.216 copy_dbcsr_to_fm 153 11.3 0.002 0.003 0.197 0.205 dbcsr_data_copy_aa2 1195 14.0 0.170 0.202 0.170 0.202 get_current_loads 110 11.7 0.039 0.041 0.158 0.199 mp_allgather_i34 2150 14.4 0.103 0.196 0.103 0.196 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.165 0.185 rs_pw_transfer_RS2PW_50 116 11.6 0.093 0.095 0.168 0.180 make_images_sizes 4300 15.4 0.004 0.004 0.142 0.176 mp_alltoall_i44 4300 16.4 0.138 0.172 0.138 0.172 pw_axpy 580 10.6 0.167 0.170 0.167 0.170 dbcsr_dot_sd 1166 11.9 0.102 0.106 0.159 0.164 mp_alltoall_l 121 12.6 0.118 0.162 0.118 0.162 cp_fm_cholesky_decompose 22 10.9 0.148 0.159 0.148 0.159 dbcsr_create_new 30599 14.9 0.082 0.083 0.154 0.157 cp_dbcsr_syevd 50 12.0 0.003 0.004 0.153 0.153 make_basis_sm 11 9.8 0.000 0.000 0.137 0.140 dbcsr_destroy 29584 14.1 0.045 0.045 0.120 0.138 ot_scf_init 11 7.9 0.001 0.001 0.133 0.136 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.121 0.127 cp_fm_diag_elpa 50 13.0 0.000 0.000 0.126 0.126 cp_fm_diag_elpa_base 50 14.0 0.120 0.122 0.125 0.126 arnoldi_extremal 116 11.4 0.001 0.002 0.124 0.125 arnoldi_normal_ev 116 12.4 0.002 0.002 0.123 0.124 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.001 0.118 0.122 reorthogonalize_vectors 10 9.0 0.000 0.000 0.119 0.122 dbcsr_data_release 153936 16.1 0.091 0.110 0.101 0.120 build_core_ppnl 11 7.9 0.107 0.120 0.107 0.120 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.096 0.120 fft_wrap_pw1pw2_20 232 14.0 0.009 0.010 0.110 0.116 dbcsr_copy 2125 11.8 0.087 0.088 0.105 0.107 dbcsr_make_dense 1732 13.9 0.008 0.008 0.102 0.104 dbcsr_special_finalize 6450 15.4 0.011 0.012 0.099 0.101 integrate_v_core_rspace 11 7.9 0.010 0.012 0.087 0.093 calculate_first_density_matrix 1 7.0 0.000 0.000 0.086 0.087 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.086 0.086 calculate_w_matrix_ot 11 6.9 0.000 0.000 0.086 0.086 cp_fm_upper_to_full 72 14.2 0.067 0.085 0.067 0.085 qs_init_subsys 1 2.0 0.001 0.001 0.085 0.085 mp_alltoall_i22 621 13.8 0.065 0.084 0.065 0.084 build_subspace 116 13.4 0.006 0.007 0.083 0.083 qs_env_setup 1 3.0 0.000 0.000 0.079 0.080 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.079 0.079 pw_env_rebuild 1 5.0 0.000 0.001 0.079 0.079 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.077 0.078 calculate_ptrace_kp 232 9.3 0.001 0.001 0.077 0.078 quick_finalize 7759 16.2 0.025 0.026 0.074 0.076 dbcsr_make_undense 1732 13.9 0.054 0.055 0.073 0.073 dbcsr_add_d 1679 12.8 0.002 0.002 0.070 0.071 dbcsr_matrix_vector_mult 1666 14.0 0.010 0.011 0.070 0.070 dbcsr_add_anytype 1679 13.8 0.032 0.032 0.068 0.069 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 0.068 cp_fm_gemm 81 11.0 0.067 0.067 0.067 0.067 dbcsr_data_new 82683 15.7 0.048 0.049 0.065 0.066 dbcsr_make_untransposed_blocks 2581 13.3 0.050 0.059 0.058 0.066 setup_buffer_matrices 4300 14.4 0.013 0.014 0.056 0.057 create_qs_kind_set 1 2.0 0.000 0.000 0.056 0.057 read_qs_kind 2 3.0 0.012 0.014 0.056 0.057 dbcsr_sort_indices 13314 16.4 0.050 0.054 0.050 0.054 merge_index 2989 15.6 0.052 0.053 0.052 0.053 pw_zero 116 10.6 0.052 0.052 0.052 0.052 dbcsr_desymmetrize_deep 153 12.3 0.015 0.017 0.047 0.052 dbcsr_mm_multrec_init 2150 14.4 0.003 0.004 0.050 0.050 pw_grid_setup 4 6.0 0.000 0.000 0.048 0.048 pw_grid_setup_internal 4 7.0 0.001 0.001 0.047 0.047 dbcsr_mm_csr_init 2150 15.4 0.032 0.032 0.046 0.047 multiply_cannon_metrocomm4 6450 14.4 0.021 0.021 0.045 0.046 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.045 0.045 parser_read_line 2733 4.0 0.001 0.001 0.044 0.045 rs_pw_transfer_PW2RS_20 116 14.3 0.025 0.025 0.042 0.044 mp_sum_dm 460 4.9 0.038 0.043 0.038 0.043 parser_read_line_low 5 5.0 0.007 0.037 0.043 0.043 rs_pw_transfer_RS2PW_20 116 11.6 0.022 0.023 0.041 0.042 dbcsr_make_index_exist 30599 15.9 0.035 0.036 0.041 0.042 md_write_output 11 3.9 0.005 0.037 0.006 0.041 dbcsr_add_wm_from_matrix 431 12.9 0.001 0.001 0.040 0.041 broadcast_input_information 5 6.0 0.000 0.000 0.036 0.041 md_output 10 3.0 0.000 0.000 0.007 0.040 dbcsr_iterator_start 32895 15.9 0.031 0.031 0.039 0.040 create_local_tasks 11 10.9 0.031 0.032 0.039 0.040 mp_isend_dv 18259 15.7 0.036 0.040 0.036 0.040 dbcsr_fill_wm_from_matrix 431 13.9 0.037 0.038 0.038 0.039 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.038 0.039 update_particle_set 20 4.0 0.000 0.000 0.033 0.037 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.019 0.020 0.036 0.037 mp_bcast_i 105 3.0 0.031 0.036 0.031 0.036 dbcsr_new_transposed 933 13.3 0.008 0.008 0.035 0.036 dbcsr_iterator_stop 32895 15.9 0.027 0.028 0.032 0.033 pw_grid_sort 4 8.0 0.023 0.023 0.032 0.033 dbcsr_set 4138 14.9 0.004 0.004 0.029 0.031 setup_rec_index_2d 4300 14.4 0.030 0.030 0.030 0.030 fft_wrap_pw1pw2_10 232 14.0 0.002 0.003 0.027 0.030 mp_bcast_b 1781 13.7 0.019 0.028 0.019 0.028 compute_max_radius 1 6.0 0.021 0.028 0.021 0.028 mp_sum_dv 6489 15.2 0.026 0.028 0.026 0.028 dbcsr_zero 4236 15.8 0.026 0.027 0.026 0.027 multiply_cannon_metrocomm2 4300 14.4 0.013 0.013 0.027 0.027 dbcsr_switch_data_area 18430 16.4 0.014 0.014 0.025 0.026 dbcsr_reserve_blocks 728 14.3 0.020 0.021 0.023 0.025 dbcsr_col_vec_to_rep_row 1666 15.0 0.006 0.007 0.021 0.025 load_balance_replicated 11 10.9 0.004 0.005 0.023 0.023 copy_fm_to_dbcsr_bc 176 12.2 0.013 0.014 0.022 0.023 mp_isendrecv_dv 4872 14.0 0.021 0.022 0.021 0.022 dbcsr_merge_single_wm 836 14.5 0.006 0.006 0.021 0.021 calculate_atomic_block_dm 1 8.0 0.001 0.002 0.021 0.021 dbcsr_work_create 11564 14.7 0.015 0.015 0.020 0.020 dbcsr_make_dists_dense 1859 13.7 0.015 0.015 0.019 0.020 mp_isend_iv 22059 15.8 0.018 0.019 0.018 0.019 external_control 115 7.1 0.000 0.001 0.014 0.019 mp_allocate_d 23250 17.3 0.019 0.019 0.019 0.019 arnoldi_init 116 13.4 0.001 0.002 0.017 0.018 mp_sum_b 3751 13.7 0.017 0.018 0.017 0.018 dbcsr_redistribute 139 14.6 0.004 0.004 0.017 0.017 atom_ppint_setup 2 9.0 0.016 0.017 0.017 0.017 copy_dbcsr_to_fm_bc 153 12.3 0.016 0.016 0.016 0.017 rs_pw_transfer_PW2RS_10 116 14.3 0.008 0.008 0.015 0.016 dbcsr_work_destroy_all 11564 15.7 0.013 0.013 0.016 0.016 cp_fm_create 225 11.7 0.014 0.016 0.014 0.016 rs_pw_transfer_RS2PW_10 116 11.6 0.008 0.008 0.015 0.015 mp_irecv_dv 18766 15.7 0.012 0.015 0.012 0.015 pw_scale 116 10.3 0.013 0.014 0.013 0.014 compute_evals 116 13.4 0.013 0.014 0.013 0.014 mp_cart_create 158 13.2 0.011 0.012 0.011 0.012 dbcsr_distribution_new 11787 14.0 0.012 0.012 0.012 0.012 fill_hash_tables 2150 16.4 0.011 0.012 0.011 0.012 dbcsr_sort_data 836 15.5 0.011 0.012 0.011 0.012 build_neighbor_lists_sab_all 11 7.9 0.011 0.011 0.011 0.011 mp_deallocate_d 23250 17.1 0.011 0.011 0.011 0.011 build_neighbor_lists_sac_ppl 11 7.9 0.010 0.011 0.010 0.011 dbcsr_make_index_list 6450 14.4 0.010 0.010 0.010 0.010 mp_irecv_iv 22070 15.8 0.008 0.010 0.008 0.010 pw_grid_assign 4 8.0 0.008 0.010 0.010 0.010 sort_shells 4 9.0 0.010 0.010 0.010 0.010 mp_bcast_dv 1666 16.0 0.006 0.010 0.006 0.010 cp_dbcsr_cholesky_decompose 11 12.9 0.004 0.004 0.009 0.010 build_neighbor_lists_sab_orb 11 7.9 0.009 0.010 0.009 0.010 mp_sum_iv 262 11.4 0.008 0.009 0.008 0.009 dbcsr_reserve_all_blocks 640 14.1 0.001 0.002 0.008 0.009 dbcsr_mm_multrec_finalize 2150 15.4 0.008 0.009 0.009 0.009 cp_fm_triangular_multiply 11 10.8 0.006 0.009 0.006 0.009 mp_alltoall_i11v 1557 13.9 0.008 0.009 0.008 0.009 mp_deallocate_i 27382 16.6 0.009 0.009 0.009 0.009 rs_grid_create_descriptor 4 6.0 0.000 0.000 0.007 0.009 mp_sync 4 7.0 0.007 0.009 0.007 0.009 dbcsr_make_dbcsr_index 13479 16.4 0.008 0.008 0.008 0.008 dbcsr_iterator_seek 32895 16.9 0.008 0.008 0.008 0.008 dbcsr_matrix_vector_mult_local 1666 15.0 0.005 0.005 0.008 0.008 dbcsr_cholesky_invert 11 12.9 0.003 0.003 0.008 0.008 mp_allocate_i 27382 16.9 0.007 0.007 0.007 0.007 Gram_Schmidt_ortho_d 1550 14.0 0.002 0.003 0.006 0.007 create_fast_row_vec_access 1666 15.0 0.001 0.001 0.007 0.007 create_fast_col_vec_access 1666 15.0 0.001 0.001 0.006 0.007 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.006 0.006 qs_rho_rebuild 11 8.9 0.000 0.001 0.006 0.006 cp_fm_release 230 11.4 0.004 0.006 0.004 0.006 build_neighbor_lists_sap_ppnl 11 7.9 0.005 0.006 0.005 0.006 make_full_kinetic 11 9.9 0.000 0.000 0.006 0.006 mp_bcast_am 5 7.0 0.004 0.005 0.006 0.006 mp_alltoall_l11v 11 11.9 0.005 0.006 0.005 0.006 create_fast_row_vec_access_d 1666 16.0 0.003 0.003 0.005 0.006 create_fast_col_vec_access_d 1666 16.0 0.003 0.003 0.005 0.006 mp_max_l 22 1.8 0.005 0.005 0.005 0.005 dbcsr_scale_by_vector_anytype 205 11.2 0.005 0.005 0.005 0.005 dbcsr_copy_into_existing 22 7.9 0.005 0.005 0.005 0.005 DGKS_ortho_d 1550 14.0 0.001 0.003 0.004 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 transpose_index_local 933 14.3 0.003 0.003 0.004 0.005 mp_cart_sub 308 13.3 0.004 0.005 0.004 0.005 mp_environ_l 1603 14.2 0.004 0.005 0.004 0.005 get_fft_scratch 1172 15.6 0.004 0.004 0.004 0.004 pw_grid_remap 4 8.0 0.002 0.002 0.003 0.004 dbcsr_scale_d 222 13.5 0.000 0.000 0.004 0.004 mp_bcast_av 555 1.0 0.002 0.002 0.004 0.004 dbcsr_scale_anytype 1901 14.8 0.003 0.004 0.003 0.004 write_trajectory 44 4.9 0.001 0.001 0.001 0.004 wfs_update 11 5.9 0.000 0.000 0.004 0.004 optimize_load_list 11 11.9 0.000 0.000 0.003 0.004 mp_maxloc_dv 1111 1.0 0.004 0.004 0.004 0.004 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.003 0.004 dbcsr_make_index_local_row 6450 14.4 0.003 0.004 0.003 0.004 mp_bcast_i3 11 12.9 0.002 0.004 0.002 0.004 mp_isend_dm3 1016 13.7 0.003 0.004 0.003 0.004 mp_rank_compare 1171 15.6 0.003 0.003 0.003 0.003 mp_irecv_dm3 1016 13.7 0.003 0.003 0.003 0.003 cp_fm_init_random 1 8.0 0.003 0.003 0.003 0.003 dbcsr_get_local_cols 3882 14.1 0.003 0.003 0.003 0.003 mp_environ_c 1171 15.6 0.003 0.003 0.003 0.003 topology_control 1 2.0 0.000 0.001 0.003 0.003 dbcsr_mm_sched_init 2150 16.4 0.002 0.002 0.003 0.003 mp_comm_compare 1174 15.6 0.003 0.003 0.003 0.003 dbcsr_get_local_rows 3882 14.1 0.003 0.003 0.003 0.003 write_particle_coordinates 11 5.9 0.000 0.003 0.000 0.003 dbcsr_hadamard_product 98 13.0 0.002 0.002 0.003 0.003 write_restart 10 4.0 0.000 0.002 0.001 0.003 pw_pool_create_pw 2356 11.8 0.002 0.002 0.003 0.003 pw_pool_give_back_pw 2795 12.0 0.002 0.003 0.002 0.003 mp_sum_im3 4 9.0 0.002 0.003 0.002 0.003 scf_post_calculation_gpw 11 5.9 0.000 0.000 0.002 0.003 dbcsr_gershgorin_norm 46 11.0 0.000 0.000 0.002 0.003 dbcsr_add_on_diag 132 12.7 0.000 0.001 0.002 0.002 mp_max_i 385 1.6 0.002 0.002 0.002 0.002 mp_sum_root_iv 11 12.9 0.000 0.002 0.000 0.002 buffer_matrices_ensure_size 4300 14.4 0.002 0.002 0.002 0.002 mp_bcast_iv 25 4.2 0.002 0.002 0.002 0.002 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.002 0.002 mp_comm_dup 8 6.5 0.002 0.002 0.002 0.002 qs_scf_loop_print 105 7.5 0.002 0.002 0.002 0.002 calculate_atom 2 9.0 0.000 0.000 0.002 0.002 cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.002 calculate_atom_restricted 2 10.0 0.001 0.001 0.002 0.002 scf_c_write_parameters 1 3.0 0.000 0.002 0.000 0.002 read_qs_section 1 3.0 0.002 0.002 0.002 0.002 write_available_results 11 6.9 0.000 0.000 0.002 0.002 write_mo_set_to_restart 105 7.5 0.002 0.002 0.002 0.002 create_replicated_col_vec_from 116 13.4 0.000 0.000 0.001 0.002 write_qs_control 1 3.0 0.001 0.002 0.001 0.002 connectivity_control 1 3.0 0.000 0.000 0.001 0.001 pw_poisson_rebuild 116 11.3 0.001 0.001 0.001 0.001 mp_allgather_l 121 12.6 0.001 0.001 0.001 0.001 create_replicated_row_vec_from 116 13.4 0.000 0.000 0.001 0.001 build_neighbor_lists_sab_core 11 7.9 0.001 0.001 0.001 0.001 mp_bcast_im 117 14.3 0.001 0.001 0.001 0.001 dbcsr_get_global_row_map 2150 13.4 0.001 0.001 0.001 0.001 write_mo_free_results 11 7.9 0.001 0.001 0.001 0.001 topology_generate_bond 1 4.0 0.000 0.000 0.001 0.001 scf_env_release 3 4.0 0.000 0.000 0.000 0.001 coordinate_control 1 3.0 0.000 0.000 0.001 0.001 qs_scf_print_scf_summary 11 7.9 0.000 0.001 0.000 0.001 coordinate_control_READ_COORDI 1 4.0 0.000 0.000 0.001 0.001 destroy_preconditioner 1 3.0 0.000 0.001 0.000 0.001 read_atoms_input 1 5.0 0.001 0.001 0.001 0.001 dbcsr_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 ot_scf_read_input 11 7.9 0.000 0.000 0.000 0.001 update_input 1 5.0 0.000 0.000 0.001 0.001 fft3d_s 1 2.0 0.000 0.000 0.001 0.001 pw_grid_distribute 4 8.0 0.001 0.001 0.001 0.001 mp_comm_free 472 13.0 0.001 0.001 0.001 0.001 cp_fm_to_fm_matrix 21 7.9 0.001 0.001 0.001 0.001 ot_readwrite_input 11 8.9 0.000 0.001 0.000 0.001 init_cube_info 4 6.0 0.001 0.001 0.001 0.001 calculate_atom_vxc_lda 10 11.0 0.001 0.001 0.001 0.001 restraint_control 11 3.9 0.000 0.000 0.001 0.001 update_subsys 1 6.0 0.000 0.000 0.001 0.001 dump_info_core_hamiltonian 22 6.9 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 write_mo_dependent_results 11 7.9 0.000 0.001 0.001 0.001 section_coord_val_set 1 7.0 0.001 0.001 0.001 0.001 dbcsr_mm_hostdrv_init 2150 17.4 0.000 0.001 0.000 0.001 rot_ana 1 3.0 0.000 0.000 0.001 0.001 cp_fm_scale_and_add 24 9.0 0.001 0.001 0.001 0.001 build_neighbor_lists 1 7.0 0.001 0.001 0.001 0.001 release_fast_vec_access 3332 15.0 0.001 0.001 0.001 0.001 atom_int_setup 2 9.0 0.000 0.001 0.000 0.001 qs_efield_local_operator 116 10.3 0.000 0.001 0.000 0.001 dbcsr_mm_sched_finalize 2150 16.4 0.000 0.001 0.000 0.001 pw_create 373 12.8 0.000 0.001 0.000 0.001 qs_efield_berry_phase 116 10.3 0.000 0.001 0.000 0.001 topology_connectivity_pack 1 3.0 0.000 0.000 0.000 0.000 diamat_all 1 4.0 0.000 0.000 0.000 0.000 mp_sum_i 12 4.6 0.000 0.000 0.000 0.000 fix_atom_control 11 3.9 0.000 0.000 0.000 0.000 set_mo_occupation_1 117 9.4 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 mp_sum_lv 20 3.2 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 topology_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000 mp_sum_im 5 6.8 0.000 0.000 0.000 0.000 init_interaction_radii 1 3.0 0.000 0.000 0.000 0.000 init_orb_basis_set 2 5.0 0.000 0.000 0.000 0.000 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 setup_velocities 1 3.0 0.000 0.000 0.000 0.000 qs_scf_post_charges 11 6.9 0.000 0.000 0.000 0.000 mp_sum_partial_im 11 12.9 0.000 0.000 0.000 0.000 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 write_structure_data 12 4.8 0.000 0.000 0.000 0.000 update_motion 1 6.0 0.000 0.000 0.000 0.000 initialize_velocities 1 4.0 0.000 0.000 0.000 0.000 distribute_molecules_2d 1 4.0 0.000 0.000 0.000 0.000 connectivity_control_check_ele 1 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 topology_connectivity_pack_2 1 4.0 0.000 0.000 0.000 0.000 dbcsr_filter_anytype 160 9.6 0.000 0.000 0.000 0.000 calculate_ecore_self 22 5.9 0.000 0.000 0.000 0.000 cp_fm_redistribute_start 50 14.0 0.000 0.000 0.000 0.000 topology_constraint_pack 1 3.0 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 atom2d_build 11 7.9 0.000 0.000 0.000 0.000 init_cphi_and_sphi 2 6.0 0.000 0.000 0.000 0.000 topology_constraint_pack *** 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 6.4.1, git hash: 04226063af2b64ff6b303967c89adc2af5768592 _1 1 4.0 0.000 0.000 0.000 0.000 mp_max_r 1 2.0 0.000 0.000 0.000 0.000 ------------------------------------------------------------------------------- The number of warnings for this run is : 2 ------------------------------------------------------------------------------- Running env OMP_NUM_THREADS=1 mpiexec -np 8 ../../exe/local/cp2k.psmp -i H2O-32.inp -o H2O-32-psmp-8x1.out Final total energy: -550.50556087855784 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.006 0.008 89.763 89.765 qs_mol_dyn_low 1 2.0 0.004 0.004 89.642 89.647 qs_forces 11 3.9 0.001 0.001 89.594 89.595 qs_energies 11 4.9 0.001 0.001 82.616 82.618 scf_env_do_scf 11 5.9 0.001 0.001 75.394 75.395 scf_env_do_scf_inner_loop 105 6.5 0.006 0.013 71.468 71.469 velocity_verlet 10 3.0 0.001 0.001 52.439 52.444 qs_rho_update_rho 116 7.6 0.001 0.001 43.759 43.760 calculate_rho_elec 116 8.6 37.700 38.457 43.758 43.760 rebuild_ks_matrix 116 8.3 0.001 0.001 33.204 33.206 qs_ks_build_kohn_sham_matrix 116 9.3 0.017 0.017 33.203 33.206 qs_ks_update_qs_env 116 7.6 0.001 0.001 29.324 29.327 sum_up_and_integrate 116 10.3 0.038 0.039 28.234 28.244 integrate_v_rspace 116 11.3 23.699 24.259 28.196 28.206 pw_transfer 1403 11.6 0.081 0.084 6.927 6.974 fft_wrap_pw1pw2 1171 12.6 0.011 0.011 6.706 6.754 dbcsr_multiply_generic 2150 12.4 0.102 0.103 6.588 6.605 density_rs2pw 116 9.6 0.007 0.007 5.229 6.454 fft_wrap_pw1pw2_140 475 13.2 0.447 0.458 6.009 6.065 qs_scf_new_mos 105 7.5 0.001 0.001 5.607 5.619 qs_scf_loop_do_ot 105 8.5 0.001 0.001 5.606 5.619 ot_scf_mini 105 9.5 0.002 0.002 5.115 5.118 fft3d_ps 1171 14.6 3.475 3.556 4.753 4.804 init_scf_run 11 5.9 0.000 0.001 4.708 4.708 scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.708 4.708 rs_pw_transfer 950 11.9 0.014 0.014 3.111 4.399 wfi_extrapolate 11 7.9 0.001 0.001 4.255 4.255 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.958 3.959 init_scf_loop 11 6.9 0.000 0.000 3.916 3.916 multiply_cannon 2150 13.4 0.241 0.243 3.696 3.779 ot_mini 105 10.5 0.001 0.001 3.076 3.078 potential_pw2rs 116 12.3 0.008 0.008 3.018 3.025 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.884 3.011 rs_pw_transfer_RS2PW_140 127 11.5 0.391 0.443 1.696 2.991 mp_waitany 3048 13.7 1.554 2.876 1.554 2.876 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 2.405 2.406 multiply_cannon_multrec 8600 14.4 2.047 2.072 2.056 2.082 make_m2s 4300 13.4 0.058 0.058 2.022 2.065 rs_distribute_matrix 243 10.9 0.381 0.408 1.621 1.919 qs_ot_get_derivative 105 11.5 0.001 0.001 1.871 1.874 build_core_ppl_forces 11 5.9 1.682 1.768 1.682 1.768 mp_waitall_1 91634 16.2 1.609 1.722 1.609 1.722 qs_vxc_create 116 10.3 0.002 0.002 1.508 1.541 xc_vxc_pw_create 116 11.3 0.093 0.096 1.506 1.539 make_images 4300 14.4 0.183 0.185 1.473 1.501 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 1.427 1.496 mp_alltoall_d11v 2117 13.8 1.085 1.451 1.085 1.451 xc_rho_set_and_dset_create 116 12.3 0.003 0.003 1.288 1.334 xc_functional_eval 116 13.3 1.252 1.300 1.252 1.300 ot_diis_step 105 11.5 0.004 0.004 1.198 1.198 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 1.136 1.138 apply_single 116 13.6 0.000 0.000 1.136 1.138 build_core_ppl 11 7.9 0.956 1.018 0.956 1.018 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.933 1.005 rs_pw_transfer_PW2RS_140 127 13.9 0.443 0.455 0.892 0.913 dbcsr_finalize 5430 13.5 0.048 0.048 0.762 0.854 multiply_cannon_metrocomm3 8600 14.4 0.025 0.026 0.784 0.813 mp_alltoall_z22v 1171 16.6 0.687 0.781 0.687 0.781 pw_scatter_p 580 15.2 0.768 0.775 0.768 0.775 dbcsr_merge_all 2989 14.6 0.244 0.286 0.680 0.772 qs_ot_get_p 116 10.4 0.001 0.001 0.756 0.759 pw_gather_p 591 14.1 0.674 0.699 0.674 0.699 prepare_preconditioner 11 7.9 0.000 0.000 0.691 0.692 make_preconditioner 11 8.9 0.000 0.000 0.691 0.692 qs_ot_get_derivative_diag 49 12.0 0.001 0.002 0.684 0.686 yz_to_x 591 15.1 0.248 0.266 0.618 0.665 x_to_yz 580 16.1 0.327 0.345 0.644 0.656 qs_create_task_list 11 7.9 0.000 0.000 0.608 0.611 generate_qs_task_list 11 8.9 0.343 0.384 0.608 0.611 make_images_data 4300 15.4 0.046 0.049 0.567 0.605 make_full_inverse_cholesky 11 9.9 0.000 0.000 0.587 0.603 mp_sum_d 4062 11.9 0.412 0.575 0.412 0.575 pw_poisson_solve 116 10.3 0.378 0.380 0.563 0.563 calculate_dm_sparse 116 9.5 0.001 0.001 0.552 0.563 build_kinetic_matrix 22 6.9 0.524 0.548 0.535 0.559 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.549 0.553 fft_wrap_pw1pw2_50 232 14.0 0.041 0.041 0.538 0.549 build_overlap_matrix 22 6.9 0.516 0.534 0.527 0.545 build_core_ppnl_forces 11 5.9 0.470 0.516 0.470 0.516 hybrid_alltoall_any 4453 16.3 0.122 0.237 0.478 0.512 dbcsr_make_dense_low 7309 15.5 0.042 0.043 0.444 0.459 dbcsr_make_images_dense 3718 14.7 0.031 0.031 0.425 0.440 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.398 0.399 make_dense_data 7309 16.5 0.314 0.326 0.380 0.394 calculate_rho_core 11 7.9 0.019 0.021 0.317 0.390 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.384 0.385 rs_grid_zero 602 10.7 0.351 0.354 0.351 0.354 make_images_pack 4300 15.4 0.324 0.331 0.336 0.343 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.329 0.332 pw_copy 928 12.7 0.318 0.322 0.318 0.322 qs_ot_p2m_diag 50 11.0 0.014 0.015 0.298 0.300 distribute_tasks 11 9.9 0.067 0.070 0.265 0.295 dbcsr_complete_redistribute 329 12.2 0.103 0.107 0.258 0.281 dbcsr_create_new 30599 14.9 0.159 0.161 0.277 0.280 cp_fm_cholesky_invert 11 10.9 0.256 0.280 0.256 0.280 calculate_ecore_overlap 22 5.9 0.000 0.001 0.135 0.272 rs_pw_transfer_PW2RS_50 116 14.3 0.113 0.116 0.225 0.247 multiply_cannon_metrocomm1 8600 14.4 0.011 0.011 0.224 0.244 tree_to_linear_d 1052 14.6 0.207 0.235 0.207 0.235 mp_sum_l 10230 13.5 0.217 0.228 0.217 0.228 copy_dbcsr_to_fm 153 11.3 0.002 0.003 0.195 0.202 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.169 0.192 dbcsr_data_copy_aa2 1195 14.0 0.164 0.188 0.164 0.188 make_images_sizes 4300 15.4 0.005 0.005 0.159 0.187 mp_alltoall_i44 4300 16.4 0.154 0.182 0.154 0.182 mp_allgather_i34 2150 14.4 0.106 0.181 0.106 0.181 cp_dbcsr_syevd 50 12.0 0.004 0.004 0.177 0.177 rs_pw_transfer_RS2PW_50 116 11.6 0.095 0.097 0.170 0.176 pw_axpy 580 10.6 0.168 0.170 0.168 0.170 dbcsr_dot_sd 1166 11.9 0.102 0.104 0.154 0.158 cp_fm_cholesky_decompose 22 10.9 0.146 0.155 0.146 0.155 arnoldi_extremal 116 11.4 0.001 0.001 0.151 0.152 arnoldi_normal_ev 116 12.4 0.002 0.003 0.150 0.150 cp_fm_diag_elpa 50 13.0 0.000 0.000 0.148 0.148 cp_fm_diag_elpa_base 50 14.0 0.143 0.144 0.147 0.148 load_balance_distributed 11 10.9 0.000 0.000 0.115 0.144 dbcsr_destroy 29584 14.1 0.049 0.050 0.124 0.143 compute_load_list 22 11.9 0.059 0.064 0.111 0.140 ot_scf_init 11 7.9 0.001 0.001 0.138 0.139 make_basis_sm 11 9.8 0.000 0.000 0.136 0.139 dbcsr_copy 2125 11.8 0.090 0.093 0.127 0.130 dbcsr_make_dense 1732 13.9 0.009 0.009 0.127 0.129 dbcsr_data_release 153936 16.1 0.095 0.116 0.107 0.127 build_core_ppnl 11 7.9 0.111 0.126 0.111 0.126 fft_wrap_pw1pw2_20 232 14.0 0.010 0.010 0.117 0.126 reorthogonalize_vectors 10 9.0 0.000 0.000 0.123 0.126 dbcsr_add_d 1679 12.8 0.002 0.002 0.125 0.125 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.001 0.121 0.124 get_current_loads 110 11.7 0.039 0.042 0.091 0.123 dbcsr_add_anytype 1679 13.8 0.039 0.040 0.123 0.123 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.097 0.121 dbcsr_special_finalize 6450 15.4 0.015 0.015 0.118 0.120 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.113 0.118 build_subspace 116 13.4 0.006 0.007 0.104 0.104 dbcsr_make_undense 1732 13.9 0.062 0.063 0.100 0.102 cp_fm_upper_to_full 72 14.2 0.071 0.095 0.071 0.095 dbcsr_iterator_start 32895 15.9 0.076 0.077 0.089 0.090 dbcsr_matrix_vector_mult 1666 14.0 0.011 0.012 0.089 0.090 integrate_v_core_rspace 11 7.9 0.010 0.011 0.087 0.089 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.088 0.089 calculate_w_matrix_ot 11 6.9 0.000 0.000 0.088 0.089 quick_finalize 7759 16.2 0.033 0.034 0.086 0.088 mp_alltoall_l 121 12.6 0.053 0.087 0.053 0.087 mp_alltoall_i22 621 13.8 0.064 0.086 0.064 0.086 dbcsr_make_untransposed_blocks 2581 13.3 0.068 0.076 0.077 0.085 dbcsr_make_index_exist 30599 15.9 0.074 0.076 0.083 0.084 setup_buffer_matrices 4300 14.4 0.014 0.015 0.077 0.078 qs_init_subsys 1 2.0 0.001 0.001 0.078 0.078 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.077 0.078 calculate_ptrace_kp 232 9.3 0.001 0.001 0.077 0.077 dbcsr_data_new 82683 15.7 0.056 0.058 0.073 0.074 qs_env_setup 1 3.0 0.000 0.000 0.073 0.073 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.073 0.073 pw_env_rebuild 1 5.0 0.000 0.000 0.073 0.073 cp_gemm 81 9.0 0.000 0.000 0.067 0.068 cp_gemm_fm_gemm 81 10.0 0.000 0.000 0.066 0.068 cp_fm_gemm 81 11.0 0.066 0.067 0.066 0.067 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.067 0.067 dbcsr_iterator_stop 32895 15.9 0.052 0.052 0.058 0.059 dbcsr_desymmetrize_deep 153 12.3 0.016 0.017 0.049 0.057 dbcsr_sort_indices 13314 16.4 0.053 0.056 0.053 0.056 merge_index 2989 15.6 0.055 0.056 0.055 0.056 pw_zero 116 10.6 0.052 0.053 0.052 0.053 dbcsr_mm_multrec_init 2150 14.4 0.004 0.004 0.052 0.052 calculate_first_density_matrix 1 7.0 0.000 0.000 0.051 0.051 multiply_cannon_metrocomm4 6450 14.4 0.023 0.024 0.049 0.050 dbcsr_mm_csr_init 2150 15.4 0.033 0.033 0.048 0.049 pw_grid_setup 4 6.0 0.000 0.000 0.048 0.048 pw_grid_setup_internal 4 7.0 0.001 0.001 0.048 0.048 dbcsr_new_transposed 933 13.3 0.009 0.010 0.046 0.046 mp_sum_dm 460 4.9 0.039 0.045 0.039 0.045 rs_pw_transfer_PW2RS_20 116 14.3 0.025 0.025 0.042 0.045 dbcsr_add_wm_from_matrix 431 12.9 0.003 0.003 0.042 0.044 setup_rec_index_2d 4300 14.4 0.043 0.044 0.043 0.044 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.024 0.025 0.041 0.042 md_write_output 11 3.9 0.005 0.038 0.007 0.042 rs_pw_transfer_RS2PW_20 116 11.6 0.022 0.023 0.041 0.042 md_output 10 3.0 0.000 0.000 0.007 0.041 mp_isend_dv 18259 15.7 0.038 0.041 0.038 0.041 dbcsr_fill_wm_from_matrix 431 13.9 0.037 0.040 0.039 0.041 create_local_tasks 11 10.9 0.031 0.033 0.039 0.040 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.037 0.038 update_particle_set 20 4.0 0.000 0.000 0.033 0.038 dbcsr_set 4138 14.9 0.004 0.004 0.037 0.038 dbcsr_zero 4236 15.8 0.033 0.034 0.033 0.034 pw_grid_sort 4 8.0 0.023 0.024 0.033 0.033 fft_wrap_pw1pw2_10 232 14.0 0.003 0.003 0.032 0.033 dbcsr_col_vec_to_rep_row 1666 15.0 0.007 0.007 0.026 0.030 mp_sum_dv 6489 15.2 0.028 0.030 0.028 0.030 dbcsr_switch_data_area 18430 16.4 0.016 0.017 0.030 0.030 mp_bcast_b 1781 13.7 0.023 0.030 0.023 0.030 multiply_cannon_metrocomm2 4300 14.4 0.014 0.014 0.029 0.029 create_qs_kind_set 1 2.0 0.000 0.000 0.027 0.027 read_qs_kind 2 3.0 0.010 0.012 0.027 0.027 dbcsr_make_dists_dense 1859 13.7 0.021 0.021 0.027 0.027 dbcsr_merge_single_wm 836 14.5 0.009 0.009 0.026 0.026 copy_fm_to_dbcsr_bc 176 12.2 0.013 0.015 0.024 0.025 dbcsr_reserve_blocks 728 14.3 0.020 0.021 0.024 0.025 dbcsr_make_index_list 6450 14.4 0.024 0.024 0.024 0.024 dbcsr_work_create 11564 14.7 0.017 0.017 0.023 0.024 load_balance_replicated 11 10.9 0.004 0.005 0.023 0.023 external_control 115 7.1 0.000 0.001 0.017 0.022 compute_max_radius 1 6.0 0.020 0.022 0.020 0.022 mp_isendrecv_dv 4872 14.0 0.021 0.021 0.021 0.021 mp_isend_iv 22059 15.8 0.019 0.020 0.019 0.020 arnoldi_init 116 13.4 0.001 0.002 0.019 0.019 dbcsr_redistribute 139 14.6 0.005 0.005 0.018 0.019 mp_sum_b 3751 13.7 0.018 0.019 0.018 0.019 dbcsr_copy_into_existing 22 7.9 0.018 0.018 0.018 0.018 mp_allocate_d 23250 17.3 0.017 0.018 0.017 0.018 dbcsr_work_destroy_all 11564 15.7 0.014 0.014 0.018 0.018 rs_pw_transfer_PW2RS_10 116 14.3 0.008 0.008 0.017 0.018 parser_read_line 2733 4.0 0.001 0.001 0.016 0.017 copy_dbcsr_to_fm_bc 153 12.3 0.016 0.016 0.016 0.017 parser_read_line_low 5 5.0 0.003 0.010 0.015 0.016 cp_fm_create 225 11.7 0.014 0.015 0.014 0.015 rs_pw_transfer_RS2PW_10 116 11.6 0.008 0.008 0.014 0.015 dbcsr_distribution_new 11787 14.0 0.014 0.014 0.014 0.014 pw_scale 116 10.3 0.013 0.014 0.013 0.014 mp_irecv_dv 18766 15.7 0.013 0.014 0.013 0.014 broadcast_input_information 5 6.0 0.000 0.000 0.012 0.014 compute_evals 116 13.4 0.013 0.014 0.013 0.014 dbcsr_iterator_seek 32895 16.9 0.013 0.013 0.013 0.013 dbcsr_sort_data 836 15.5 0.013 0.013 0.013 0.013 fill_hash_tables 2150 16.4 0.012 0.012 0.012 0.012 mp_deallocate_d 23250 17.1 0.012 0.012 0.012 0.012 mp_deallocate_i 27382 16.6 0.012 0.012 0.012 0.012 mp_irecv_iv 22070 15.8 0.010 0.011 0.010 0.011 build_neighbor_lists_sab_all 11 7.9 0.011 0.011 0.011 0.011 dbcsr_matrix_vector_mult_local 1666 15.0 0.007 0.007 0.010 0.011 create_fast_row_vec_access 1666 15.0 0.001 0.001 0.010 0.011 build_neighbor_lists_sac_ppl 11 7.9 0.010 0.010 0.010 0.010 mp_cart_create 158 13.2 0.010 0.010 0.010 0.010 mp_bcast_dv 1666 16.0 0.007 0.010 0.007 0.010 create_fast_col_vec_access 1666 15.0 0.001 0.002 0.010 0.010 sort_shells 4 9.0 0.010 0.010 0.010 0.010 pw_grid_assign 4 8.0 0.008 0.010 0.010 0.010 dbcsr_mm_multrec_finalize 2150 15.4 0.009 0.009 0.009 0.010 build_neighbor_lists_sab_orb 11 7.9 0.009 0.010 0.009 0.010 dbcsr_reserve_all_blocks 640 14.1 0.001 0.002 0.009 0.009 mp_bcast_i 105 3.0 0.008 0.009 0.008 0.009 create_fast_row_vec_access_d 1666 16.0 0.005 0.005 0.009 0.009 mp_allocate_i 27382 16.9 0.009 0.009 0.009 0.009 dbcsr_make_dbcsr_index 13479 16.4 0.009 0.009 0.009 0.009 create_fast_col_vec_access_d 1666 16.0 0.005 0.005 0.008 0.009 mp_alltoall_i11v 1557 13.9 0.007 0.009 0.007 0.009 cp_dbcsr_cholesky_decompose 11 12.9 0.003 0.003 0.008 0.008 cp_fm_triangular_multiply 11 10.8 0.006 0.008 0.006 0.008 Gram_Schmidt_ortho_d 1550 14.0 0.002 0.003 0.007 0.008 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.007 0.008 dbcsr_cholesky_invert 11 12.9 0.003 0.003 0.008 0.008 dbcsr_get_data_size_used 5114 14.7 0.008 0.008 0.008 0.008 qs_rho_rebuild 11 8.9 0.000 0.001 0.007 0.008 mp_sum_iv 262 11.4 0.007 0.008 0.007 0.008 make_full_kinetic 11 9.9 0.000 0.000 0.007 0.007 dbcsr_scale_anytype 1901 14.8 0.004 0.005 0.005 0.007 dbcsr_scale_d 222 13.5 0.000 0.000 0.005 0.007 build_neighbor_lists_sap_ppnl 11 7.9 0.005 0.006 0.005 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_scale_by_vector_anytype 205 11.2 0.005 0.005 0.005 0.005 DGKS_ortho_d 1550 14.0 0.002 0.003 0.004 0.005 mp_alltoall_l11v 11 11.9 0.005 0.005 0.005 0.005 mp_bcast_am 5 7.0 0.003 0.004 0.005 0.005 dbcsr_index_prune_deleted 5577 15.7 0.005 0.005 0.005 0.005 transpose_index_local 933 14.3 0.003 0.003 0.004 0.005 optimize_load_list 11 11.9 0.000 0.000 0.003 0.005 dbcsr_make_index_local_row 6450 14.4 0.004 0.005 0.004 0.005 mp_environ_l 1603 14.2 0.004 0.004 0.004 0.004 write_trajectory 44 4.9 0.001 0.001 0.001 0.004 mp_cart_sub 308 13.3 0.004 0.004 0.004 0.004 mp_bcast_av 555 1.0 0.002 0.002 0.004 0.004 wfs_update 11 5.9 0.000 0.000 0.004 0.004 get_fft_scratch 1172 15.6 0.004 0.004 0.004 0.004 mp_maxloc_dv 1111 1.0 0.004 0.004 0.004 0.004 dbcsr_get_local_cols 3882 14.1 0.004 0.004 0.004 0.004 mp_bcast_i3 11 12.9 0.002 0.004 0.002 0.004 dbcsr_get_local_rows 3882 14.1 0.004 0.004 0.004 0.004 mp_isend_dm3 1016 13.7 0.004 0.004 0.004 0.004 mp_irecv_dm3 1016 13.7 0.003 0.004 0.003 0.004 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.004 0.004 dbcsr_mm_sched_init 2150 16.4 0.003 0.003 0.003 0.003 mp_rank_compare 1171 15.6 0.003 0.003 0.003 0.003 mp_environ_c 1171 15.6 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 cp_fm_init_random 1 8.0 0.003 0.003 0.003 0.003 mp_comm_compare 1174 15.6 0.003 0.003 0.003 0.003 dbcsr_hadamard_product 98 13.0 0.002 0.002 0.003 0.003 dbcsr_add_on_diag 132 12.7 0.000 0.001 0.003 0.003 pw_pool_create_pw 2356 11.8 0.002 0.002 0.003 0.003 dbcsr_gershgorin_norm 46 11.0 0.000 0.000 0.002 0.003 topology_control 1 2.0 0.000 0.000 0.003 0.003 write_restart 10 4.0 0.000 0.002 0.001 0.003 cp_fm_release 230 11.4 0.002 0.003 0.002 0.003 rs_grid_create_descriptor 4 6.0 0.000 0.000 0.002 0.003 create_replicated_col_vec_from 116 13.4 0.000 0.000 0.002 0.003 mp_sum_root_iv 11 12.9 0.001 0.003 0.001 0.003 pw_pool_give_back_pw 2795 12.0 0.002 0.002 0.002 0.002 mp_sync 4 7.0 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 cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.002 create_replicated_row_vec_from 116 13.4 0.000 0.000 0.002 0.002 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.002 0.002 mp_comm_dup 8 6.5 0.002 0.002 0.002 0.002 qs_scf_loop_print 105 7.5 0.002 0.002 0.002 0.002 mp_max_i 385 1.6 0.002 0.002 0.002 0.002 read_qs_section 1 3.0 0.002 0.002 0.002 0.002 scf_c_write_parameters 1 3.0 0.000 0.002 0.000 0.002 pw_poisson_rebuild 116 11.3 0.001 0.002 0.001 0.002 write_mo_set_to_restart 105 7.5 0.002 0.002 0.002 0.002 mp_bcast_iv 25 4.2 0.001 0.002 0.001 0.002 write_available_results 11 6.9 0.000 0.000 0.002 0.002 write_qs_control 1 3.0 0.001 0.002 0.001 0.002 mp_sum_im3 4 9.0 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_bcast_im 117 14.3 0.001 0.001 0.001 0.001 build_neighbor_lists_sab_core 11 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 mp_allgather_l 121 12.6 0.001 0.001 0.001 0.001 dbcsr_get_global_col_map 2150 13.4 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 0.000 0.001 topology_generate_bond 1 4.0 0.000 0.000 0.001 0.001 mp_comm_free 472 13.0 0.001 0.001 0.001 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 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 ot_readwrite_input 11 8.9 0.000 0.001 0.000 0.001 dbcsr_mm_sched_finalize 2150 16.4 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 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 scf_env_release 3 4.0 0.000 0.000 0.000 0.001 destroy_preconditioner 1 3.0 0.000 0.001 0.000 0.001 dbcsr_mm_hostdrv_init 2150 17.4 0.001 0.001 0.001 0.001 restraint_control 11 3.9 0.000 0.000 0.001 0.001 update_subsys 1 6.0 0.000 0.000 0.001 0.001 topology_generate_bond_3 1 5.0 0.000 0.000 0.001 0.001 section_coord_val_set 1 7.0 0.001 0.001 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 0.001 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 build_neighbor_lists 1 7.0 0.001 0.001 0.001 0.001 pw_create 373 12.8 0.000 0.001 0.000 0.001 qs_efield_local_operator 116 10.3 0.000 0.000 0.000 0.000 calculate_atom_vxc_lda 10 11.0 0.000 0.000 0.000 0.000 write_mo_dependent_results 11 7.9 0.000 0.000 0.000 0.000 rot_ana 1 3.0 0.000 0.000 0.000 0.000 fft3d_s 1 2.0 0.000 0.000 0.000 0.000 topology_connectivity_pack 1 3.0 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 setup_velocities 1 3.0 0.000 0.000 0.000 0.000 initialize_velocities 1 4.0 0.000 0.000 0.000 0.000 write_structure_data 12 4.8 0.000 0.000 0.000 0.000 diamat_all 1 4.0 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 qs_ks_did_change 127 7.7 0.000 0.000 0.000 0.000 set_mo_occupation_1 117 9.4 0.000 0.000 0.000 0.000 qs_scf_post_charges 11 6.9 0.000 0.000 0.000 0.000 dbcsr_filter_anytype 160 9.6 0.000 0.000 0.000 0.000 qs_scf_ensure_mos 11 5.9 0.000 0.000 0.000 0.000 create_local_fixd_list 11 4.9 0.000 0.000 0.000 0.000 qs_energies_properties 11 5.9 0.000 0.000 0.000 0.000 topology_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000 mp_sum_partial_im 11 12.9 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 update_motion 1 6.0 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 qs_scf_post_ps_implicit 11 8.9 0.000 0.000 0.000 0.000 init_orb_basis_set 2 5.0 0.000 0.000 0.000 0.000 mpools_rebuild_fm_pools 1 4.0 0.000 0.000 0.000 0.000 distribute_molecules_2d 1 4.0 0.000 0.000 0.000 0.000 calculate_ecore_efield 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 cp_fm_redistribute_start 50 14.0 0.000 0.000 0.000 0.000 calculate_ecore_self 22 5.9 0.000 0.000 0.000 0.000 topology_connectivity_pack_4 1 4.0 0.000 0.000 0.000 0.000 connectivity_control_check_ele 1 4.0 0.000 0.000 0.000 0.000 topology_connectivity_pack_2 1 4.0 0.000 0.000 0.000 0.000 mp_sum_lv *** 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 6.4.1, git hash: 04226063af2b64ff6b303967c89adc2af5768592 20 3.2 0.000 0.000 0.000 0.000 qs_scf_post_transport 11 8.9 0.000 0.000 0.000 0.000 init_cphi_and_sphi 2 6.0 0.000 0.000 0.000 0.000 create_destination_list 11 11.9 0.000 0.000 0.000 0.000 atom2d_build 11 7.9 0.000 0.000 0.000 0.000 mp_max_r 1 2.0 0.000 0.000 0.000 0.000 ------------------------------------------------------------------------------- The number of warnings for this run is : 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: -550.50556087855932 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.012 94.851 94.853 qs_mol_dyn_low 1 2.0 0.004 0.004 94.684 94.689 qs_forces 11 3.9 0.001 0.002 94.635 94.636 qs_energies 11 4.9 0.001 0.001 87.380 87.381 scf_env_do_scf 11 5.9 0.001 0.001 79.546 79.547 scf_env_do_scf_inner_loop 105 6.5 0.007 0.013 75.027 75.027 velocity_verlet 10 3.0 0.001 0.001 55.800 55.810 qs_rho_update_rho 116 7.6 0.001 0.001 46.374 46.375 calculate_rho_elec 116 8.6 39.905 41.435 46.374 46.375 rebuild_ks_matrix 116 8.3 0.001 0.001 34.489 34.492 qs_ks_build_kohn_sham_matrix 116 9.3 0.017 0.018 34.488 34.491 qs_ks_update_qs_env 116 7.6 0.001 0.001 30.543 30.547 sum_up_and_integrate 116 10.3 0.056 0.057 28.058 29.054 integrate_v_rspace 116 11.3 25.015 26.015 28.001 28.998 dbcsr_multiply_generic 2150 12.4 0.101 0.103 7.632 9.133 density_rs2pw 116 9.6 0.007 0.008 6.276 8.589 pw_transfer 1403 11.6 0.087 0.089 7.369 7.378 fft_wrap_pw1pw2 1171 12.6 0.011 0.011 7.145 7.155 fft_wrap_pw1pw2_140 475 13.2 0.441 0.449 6.399 6.416 rs_pw_transfer 950 11.9 0.013 0.014 3.667 5.997 qs_scf_new_mos 105 7.5 0.001 0.001 5.717 5.721 qs_scf_loop_do_ot 105 8.5 0.001 0.001 5.716 5.720 mp_waitall_1 71650 16.4 3.077 5.390 3.077 5.390 ot_scf_mini 105 9.5 0.003 0.003 5.209 5.213 fft3d_ps 1171 14.6 3.536 3.549 5.143 5.165 init_scf_run 11 5.9 0.000 0.001 4.999 4.999 scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.999 4.999 rs_pw_transfer_RS2PW_140 127 11.5 0.576 0.598 2.469 4.787 init_scf_loop 11 6.9 0.000 0.000 4.504 4.504 wfi_extrapolate 11 7.9 0.001 0.001 4.497 4.497 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 4.077 4.077 multiply_cannon 2150 13.4 0.213 0.216 3.328 3.631 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.107 3.172 ot_mini 105 10.5 0.001 0.001 3.122 3.124 potential_pw2rs 116 12.3 0.011 0.012 2.942 2.943 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 2.696 2.696 mp_sum_l 10230 13.5 1.191 2.689 1.191 2.689 make_m2s 4300 13.4 0.053 0.054 2.315 2.477 multiply_cannon_multrec 4300 14.4 2.390 2.439 2.402 2.450 qs_ot_get_derivative 105 11.5 0.001 0.001 1.893 1.896 make_images 4300 14.4 0.351 0.382 1.714 1.862 build_core_ppl_forces 11 5.9 1.768 1.843 1.768 1.843 qs_vxc_create 116 10.3 0.002 0.002 1.617 1.623 xc_vxc_pw_create 116 11.3 0.182 0.182 1.615 1.622 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 1.582 1.610 xc_rho_set_and_dset_create 116 12.3 0.003 0.004 1.371 1.410 xc_functional_eval 116 13.3 1.311 1.349 1.311 1.349 ot_diis_step 105 11.5 0.004 0.004 1.222 1.222 prepare_preconditioner 11 7.9 0.000 0.000 1.157 1.159 make_preconditioner 11 8.9 0.000 0.000 1.157 1.159 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 1.120 1.123 apply_single 116 13.6 0.000 0.000 1.120 1.123 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.032 1.046 make_full_inverse_cholesky 11 9.9 0.000 0.000 0.952 1.027 build_core_ppl 11 7.9 0.990 1.021 0.990 1.021 make_images_data 4300 15.4 0.041 0.043 0.768 0.962 mp_alltoall_z22v 1171 16.6 0.884 0.893 0.884 0.893 hybrid_alltoall_any 4453 16.3 0.170 0.349 0.693 0.879 x_to_yz 580 16.1 0.405 0.408 0.836 0.843 rs_pw_transfer_PW2RS_140 127 13.9 0.540 0.542 0.794 0.795 pw_scatter_p 580 15.2 0.790 0.793 0.790 0.793 qs_ot_get_p 116 10.4 0.001 0.001 0.782 0.788 pw_poisson_solve 116 10.3 0.596 0.598 0.772 0.772 yz_to_x 591 15.1 0.303 0.305 0.756 0.764 qs_create_task_list 11 7.9 0.000 0.000 0.704 0.721 generate_qs_task_list 11 8.9 0.650 0.666 0.704 0.721 pw_gather_p 591 14.1 0.704 0.716 0.704 0.716 qs_ot_get_derivative_diag 49 12.0 0.001 0.002 0.679 0.682 build_kinetic_matrix 22 6.9 0.603 0.612 0.625 0.634 build_overlap_matrix 22 6.9 0.598 0.609 0.619 0.630 fft_wrap_pw1pw2_50 232 14.0 0.042 0.043 0.576 0.585 calculate_dm_sparse 116 9.5 0.001 0.001 0.574 0.576 dbcsr_complete_redistribute 329 12.2 0.200 0.205 0.489 0.567 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.560 0.562 dbcsr_make_dense_low 5450 15.5 0.033 0.033 0.517 0.523 build_core_ppnl_forces 11 5.9 0.469 0.503 0.469 0.503 mp_allgather_i34 2150 14.4 0.192 0.483 0.192 0.483 dbcsr_make_images_dense 3718 14.7 0.023 0.023 0.467 0.479 make_dense_data 5450 16.5 0.407 0.411 0.467 0.473 cp_fm_cholesky_invert 11 10.9 0.405 0.463 0.405 0.463 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.424 0.424 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.393 0.395 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.305 0.383 pw_copy 928 12.7 0.364 0.367 0.364 0.367 dbcsr_finalize 5303 13.6 0.056 0.056 0.340 0.342 copy_dbcsr_to_fm 153 11.3 0.003 0.003 0.340 0.341 mp_sum_d 4054 12.0 0.246 0.341 0.246 0.341 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.333 0.333 calculate_rho_core 11 7.9 0.036 0.037 0.314 0.333 qs_ot_p2m_diag 50 11.0 0.024 0.025 0.309 0.311 dbcsr_create_new 24197 14.8 0.157 0.162 0.272 0.276 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.198 0.276 make_images_pack 4300 15.4 0.234 0.250 0.246 0.263 dbcsr_merge_all 4695 14.8 0.099 0.100 0.254 0.256 multiply_cannon_metrocomm1 4300 14.4 0.010 0.010 0.206 0.242 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.235 0.236 dbcsr_dot_sd 1166 11.9 0.188 0.190 0.231 0.235 cp_fm_upper_to_full 72 14.2 0.122 0.193 0.122 0.193 cp_fm_cholesky_decompose 22 10.9 0.192 0.193 0.192 0.193 mp_alltoall_i22 621 13.8 0.108 0.187 0.108 0.187 cp_dbcsr_syevd 50 12.0 0.003 0.004 0.186 0.186 rs_grid_zero 475 9.6 0.183 0.184 0.183 0.184 make_images_sizes 4300 15.4 0.005 0.005 0.136 0.181 mp_alltoall_i44 4300 16.4 0.131 0.176 0.131 0.176 pw_axpy 580 10.6 0.171 0.173 0.171 0.173 rs_pw_transfer_RS2PW_50 116 11.6 0.100 0.102 0.159 0.168 arnoldi_extremal 116 11.4 0.001 0.001 0.157 0.158 arnoldi_normal_ev 116 12.4 0.002 0.002 0.156 0.157 calculate_ecore_overlap 22 5.9 0.001 0.001 0.086 0.155 dbcsr_copy 1998 11.9 0.066 0.067 0.149 0.155 cp_fm_diag_elpa 50 13.0 0.000 0.000 0.152 0.153 cp_fm_diag_elpa_base 50 14.0 0.146 0.148 0.152 0.152 make_basis_sm 11 9.8 0.000 0.000 0.149 0.150 dbcsr_make_dense 1732 13.9 0.008 0.008 0.145 0.149 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 0.143 0.144 build_core_ppnl 11 7.9 0.132 0.144 0.132 0.144 dbcsr_add_d 1679 12.8 0.002 0.002 0.138 0.140 rs_pw_transfer_PW2RS_50 116 14.3 0.094 0.095 0.138 0.139 dbcsr_add_anytype 1679 13.8 0.047 0.049 0.136 0.138 dbcsr_make_undense 1732 13.9 0.096 0.097 0.137 0.138 reorthogonalize_vectors 10 9.0 0.000 0.000 0.136 0.137 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.130 0.131 calculate_ptrace_kp 232 9.3 0.001 0.001 0.130 0.131 fft_wrap_pw1pw2_20 232 14.0 0.010 0.010 0.125 0.130 ot_scf_init 11 7.9 0.001 0.001 0.124 0.125 qs_init_subsys 1 2.0 0.001 0.001 0.122 0.122 dbcsr_special_finalize 4300 15.4 0.011 0.012 0.118 0.120 qs_env_setup 1 3.0 0.000 0.000 0.118 0.118 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.117 0.118 pw_env_rebuild 1 5.0 0.000 0.000 0.117 0.118 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.112 0.113 calculate_w_matrix_ot 11 6.9 0.001 0.001 0.112 0.113 build_subspace 116 13.4 0.006 0.007 0.109 0.110 quick_finalize 4592 16.4 0.043 0.045 0.106 0.108 dbcsr_matrix_vector_mult 1666 14.0 0.011 0.012 0.095 0.096 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 0.095 0.095 mp_alltoall_d11v 1863 14.0 0.090 0.093 0.090 0.093 multiply_cannon_metrocomm3 4300 14.4 0.008 0.008 0.084 0.091 dbcsr_make_untransposed_blocks 2581 13.3 0.080 0.080 0.090 0.090 dbcsr_destroy 23182 14.0 0.041 0.042 0.088 0.090 dbcsr_iterator_start 31025 15.8 0.073 0.075 0.087 0.090 dbcsr_make_index_exist 24197 15.8 0.082 0.083 0.088 0.088 integrate_v_core_rspace 11 7.9 0.018 0.019 0.086 0.087 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.052 0.053 0.084 0.086 dbcsr_data_release 135322 15.9 0.073 0.074 0.083 0.084 pw_zero 116 10.6 0.077 0.077 0.077 0.077 cp_gemm 81 9.0 0.000 0.000 0.077 0.077 cp_gemm_fm_gemm 81 10.0 0.000 0.000 0.077 0.077 cp_fm_gemm 81 11.0 0.076 0.077 0.076 0.077 dbcsr_sort_indices 10595 16.4 0.071 0.074 0.071 0.074 dbcsr_data_copy_aa2 2401 15.2 0.073 0.074 0.073 0.074 dbcsr_desymmetrize_deep 153 12.3 0.034 0.035 0.071 0.072 pw_grid_sort 4 8.0 0.050 0.050 0.069 0.069 dbcsr_data_new 74970 15.5 0.052 0.053 0.066 0.067 setup_buffer_matrices 4300 14.4 0.012 0.012 0.066 0.067 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.065 0.067 dbcsr_iterator_stop 31025 15.8 0.056 0.059 0.063 0.067 dbcsr_copy_into_existing 22 7.9 0.062 0.063 0.062 0.063 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.061 0.062 calculate_first_density_matrix 1 7.0 0.000 0.000 0.061 0.061 distribute_tasks 11 9.9 0.054 0.055 0.054 0.055 dbcsr_add_wm_from_matrix 431 12.9 0.013 0.015 0.053 0.054 dbcsr_new_transposed 933 13.3 0.011 0.011 0.051 0.052 dbcsr_mm_multrec_init 2150 14.4 0.004 0.004 0.050 0.050 setup_rec_index_2d 4300 14.4 0.049 0.050 0.049 0.050 dbcsr_mm_csr_init 2150 15.4 0.033 0.033 0.046 0.047 dbcsr_reserve_blocks 728 14.3 0.039 0.039 0.045 0.045 tree_to_linear_d 925 14.8 0.044 0.045 0.044 0.045 dbcsr_set 4138 14.9 0.004 0.004 0.042 0.043 md_write_output 11 3.9 0.010 0.038 0.012 0.043 mp_sum_dm 460 4.9 0.032 0.042 0.032 0.042 md_output 10 3.0 0.000 0.000 0.012 0.041 dbcsr_fill_wm_from_matrix 431 13.9 0.037 0.039 0.038 0.040 dbcsr_zero 4236 15.8 0.039 0.039 0.039 0.039 update_particle_set 20 4.0 0.000 0.000 0.029 0.038 copy_fm_to_dbcsr_bc 176 12.2 0.019 0.020 0.036 0.038 rs_pw_transfer_RS2PW_20 116 11.6 0.023 0.023 0.036 0.037 fft_wrap_pw1pw2_10 232 14.0 0.004 0.004 0.035 0.036 rs_pw_transfer_PW2RS_20 116 14.3 0.022 0.023 0.034 0.035 merge_index 4695 15.8 0.030 0.032 0.030 0.032 dbcsr_col_vec_to_rep_row 1666 15.0 0.007 0.009 0.028 0.032 dbcsr_make_dists_dense 1859 13.7 0.023 0.024 0.028 0.029 pw_scale 116 10.3 0.028 0.029 0.028 0.029 dbcsr_make_index_list 4300 14.4 0.028 0.029 0.028 0.029 mp_isend_dv 8578 16.1 0.022 0.028 0.022 0.028 dbcsr_work_create 9287 14.6 0.018 0.018 0.026 0.027 create_qs_kind_set 1 2.0 0.000 0.000 0.026 0.027 read_qs_kind 2 3.0 0.010 0.012 0.026 0.027 copy_dbcsr_to_fm_bc 153 12.3 0.024 0.025 0.024 0.025 dbcsr_work_destroy_all 9287 15.6 0.017 0.017 0.024 0.025 build_neighbor_lists_sab_all 11 7.9 0.023 0.024 0.023 0.024 mp_sum_dv 6489 15.2 0.021 0.022 0.021 0.022 mp_bcast_b 1781 13.7 0.013 0.022 0.013 0.022 dbcsr_switch_data_area 13404 16.2 0.012 0.012 0.021 0.022 multiply_cannon_metrocomm2 2150 14.4 0.008 0.009 0.020 0.021 compute_max_radius 1 6.0 0.020 0.020 0.020 0.020 pw_grid_assign 4 8.0 0.019 0.019 0.020 0.020 sort_shells 4 9.0 0.019 0.019 0.019 0.019 arnoldi_init 116 13.4 0.002 0.002 0.018 0.018 dbcsr_redistribute 139 14.6 0.006 0.006 0.017 0.018 build_neighbor_lists_sab_orb 11 7.9 0.018 0.018 0.018 0.018 mp_isendrecv_dv 2850 13.9 0.014 0.017 0.014 0.017 parser_read_line 2733 4.0 0.001 0.001 0.016 0.017 multiply_cannon_metrocomm4 2150 14.4 0.007 0.007 0.016 0.016 cp_fm_create 225 11.7 0.015 0.016 0.015 0.016 mp_isend_iv 12856 16.0 0.013 0.016 0.013 0.016 parser_read_line_low 5 5.0 0.004 0.010 0.015 0.016 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.014 0.016 qs_rho_rebuild 11 8.9 0.000 0.000 0.014 0.016 dbcsr_iterator_seek 31025 16.8 0.014 0.015 0.014 0.015 dbcsr_reserve_all_blocks 640 14.1 0.001 0.002 0.014 0.015 dbcsr_matrix_vector_mult_local 1666 15.0 0.010 0.010 0.014 0.014 mp_allocate_d 16651 17.2 0.014 0.014 0.014 0.014 broadcast_input_information 5 6.0 0.000 0.000 0.011 0.014 dbcsr_distribution_new 11787 14.0 0.013 0.014 0.013 0.014 compute_evals 116 13.4 0.013 0.013 0.013 0.013 create_fast_row_vec_access 1666 15.0 0.001 0.001 0.012 0.013 mp_irecv_iv 12856 16.0 0.007 0.013 0.007 0.013 create_fast_col_vec_access 1666 15.0 0.001 0.002 0.012 0.013 mp_sum_b 3751 13.7 0.012 0.012 0.012 0.012 rs_pw_transfer_PW2RS_10 116 14.3 0.007 0.007 0.012 0.012 dbcsr_mm_multrec_finalize 2150 15.4 0.010 0.011 0.011 0.012 rs_pw_transfer_RS2PW_10 116 11.6 0.007 0.007 0.012 0.012 create_fast_row_vec_access_d 1666 16.0 0.007 0.008 0.011 0.012 create_fast_col_vec_access_d 1666 16.0 0.007 0.007 0.010 0.011 mp_cart_create 158 13.2 0.009 0.011 0.009 0.011 build_neighbor_lists_sac_ppl 11 7.9 0.011 0.011 0.011 0.011 external_control 115 7.1 0.000 0.001 0.008 0.011 fill_hash_tables 2150 16.4 0.010 0.011 0.010 0.011 mp_deallocate_d 16651 17.2 0.010 0.011 0.010 0.011 mp_deallocate_i 22154 16.7 0.010 0.011 0.010 0.011 cp_dbcsr_cholesky_decompose 11 12.9 0.003 0.004 0.010 0.011 dbcsr_cholesky_invert 11 12.9 0.004 0.004 0.010 0.010 dbcsr_scale_by_vector_anytype 205 11.2 0.009 0.009 0.010 0.010 mp_bcast_i 105 3.0 0.008 0.010 0.008 0.010 mp_bcast_dv 1666 16.0 0.005 0.010 0.005 0.010 mp_allocate_i 22154 16.9 0.009 0.010 0.009 0.010 Gram_Schmidt_ortho_d 1550 14.0 0.002 0.004 0.007 0.008 dbcsr_make_index_local_row 4300 14.4 0.007 0.008 0.007 0.008 build_neighbor_lists_sap_ppnl 11 7.9 0.006 0.008 0.006 0.008 cp_fm_triangular_multiply 11 10.8 0.007 0.008 0.007 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 make_full_kinetic 11 9.9 0.000 0.000 0.007 0.008 dbcsr_get_data_size_used 4987 14.8 0.007 0.008 0.007 0.008 mp_alltoall_i11v 1557 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 dbcsr_make_dbcsr_index 11202 16.3 0.006 0.006 0.006 0.006 transpose_index_local 933 14.3 0.003 0.003 0.006 0.006 mp_sum_iv 262 11.4 0.005 0.006 0.005 0.006 cp_fm_init_random 1 8.0 0.006 0.006 0.006 0.006 mp_max_l 22 1.8 0.004 0.006 0.004 0.006 DGKS_ortho_d 1550 14.0 0.002 0.003 0.004 0.005 mp_irecv_dv 8836 16.1 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 0.005 pw_grid_remap 4 8.0 0.003 0.004 0.004 0.005 mp_bcast_am 5 7.0 0.003 0.004 0.004 0.004 mp_environ_l 1603 14.2 0.004 0.004 0.004 0.004 wfs_update 11 5.9 0.000 0.000 0.004 0.004 dbcsr_hadamard_product 98 13.0 0.002 0.002 0.004 0.004 get_fft_scratch 1172 15.6 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 0.004 0.003 0.004 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.004 0.004 mp_bcast_av 537 1.0 0.002 0.002 0.003 0.004 mp_rank_compare 1171 15.6 0.003 0.004 0.003 0.004 dbcsr_mm_sched_init 2150 16.4 0.003 0.003 0.003 0.003 mp_cart_sub 308 13.3 0.003 0.003 0.003 0.003 write_particle_coordinates 11 5.9 0.001 0.003 0.001 0.003 mp_environ_c 1171 15.6 0.003 0.003 0.003 0.003 pw_poisson_rebuild 116 11.3 0.003 0.003 0.003 0.003 dbcsr_get_local_cols 3882 14.1 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 mp_maxloc_dv 1075 1.0 0.003 0.003 0.003 0.003 create_replicated_row_vec_from 116 13.4 0.000 0.000 0.003 0.003 write_restart 10 4.0 0.001 0.002 0.001 0.003 pw_pool_create_pw 2356 11.8 0.002 0.002 0.003 0.003 pw_pool_give_back_pw 2795 12.0 0.002 0.003 0.002 0.003 scf_post_calculation_gpw 11 5.9 0.000 0.000 0.002 0.002 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 mp_comm_dup 8 6.5 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 scf_c_write_parameters 1 3.0 0.000 0.002 0.000 0.002 dbcsr_gershgorin_norm 46 11.0 0.000 0.000 0.002 0.002 build_neighbor_lists_sab_core 11 7.9 0.002 0.002 0.002 0.002 read_qs_section 1 3.0 0.002 0.002 0.002 0.002 write_mo_set_to_restart 105 7.5 0.002 0.002 0.002 0.002 write_available_results 11 6.9 0.000 0.000 0.002 0.002 write_qs_control 1 3.0 0.001 0.002 0.001 0.002 mp_bcast_iv 33 3.7 0.001 0.002 0.001 0.002 mp_max_i 393 1.6 0.001 0.001 0.001 0.001 dbcsr_get_global_row_map 2150 13.4 0.001 0.001 0.001 0.001 calculate_atom 2 9.0 0.000 0.000 0.001 0.001 cp_fm_to_fm_matrix 21 7.9 0.001 0.001 0.001 0.001 dbcsr_mm_sched_finalize 2150 16.4 0.001 0.001 0.001 0.001 calculate_atom_restricted 2 10.0 0.001 0.001 0.001 0.001 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.001 0.001 mp_sum_im3 4 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_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 mp_bcast_im 117 14.3 0.001 0.001 0.001 0.001 write_mo_free_results 11 7.9 0.001 0.001 0.001 0.001 connectivity_control 1 3.0 0.000 0.000 0.001 0.001 ot_scf_read_input 11 7.9 0.000 0.000 0.001 0.001 mp_comm_free 472 13.0 0.001 0.001 0.001 0.001 ot_readwrite_input 11 8.9 0.000 0.001 0.000 0.001 qs_scf_print_scf_summary 11 7.9 0.000 0.001 0.000 0.001 topology_generate_bond 1 4.0 0.000 0.000 0.001 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 init_cube_info 4 6.0 0.001 0.001 0.001 0.001 update_input 1 5.0 0.000 0.000 0.001 0.001 qs_efield_local_operator 116 10.3 0.001 0.001 0.001 0.001 qs_efield_berry_phase 116 10.3 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 read_atoms_input 1 5.0 0.001 0.001 0.001 0.001 restraint_control 11 3.9 0.000 0.000 0.001 0.001 update_subsys 1 6.0 0.000 0.000 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 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 pw_create 373 12.8 0.001 0.001 0.001 0.001 build_neighbor_lists 1 7.0 0.000 0.000 0.000 0.000 write_mo_dependent_results 11 7.9 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 rs_grid_create_descriptor 4 6.0 0.000 0.000 0.000 0.000 mp_sum_i 12 4.6 0.000 0.000 0.000 0.000 *** 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 6.4.1, git hash: 04226063af2b64ff6b303967c89adc2af5768592 mp_sync 4 7.0 0.000 0.000 0.000 0.000 topology_connectivity_pack 1 3.0 0.000 0.000 0.000 0.000 diamat_all 1 4.0 0.000 0.000 0.000 0.000 qs_ks_did_change 127 7.7 0.000 0.000 0.000 0.000 fft3d_s 1 2.0 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 set_mo_occupation_1 117 9.4 0.000 0.000 0.000 0.000 write_structure_data 12 4.8 0.000 0.000 0.000 0.000 temperature_control 10 3.0 0.000 0.000 0.000 0.000 mp_sum_im 5 6.8 0.000 0.000 0.000 0.000 cp_fm_scale 10 9.0 0.000 0.000 0.000 0.000 calculate_ecore_self 22 5.9 0.000 0.000 0.000 0.000 topology_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000 create_local_fixd_list 11 4.9 0.000 0.000 0.000 0.000 qs_energies_properties 11 5.9 0.000 0.000 0.000 0.000 qs_scf_post_ps_implicit 11 8.9 0.000 0.000 0.000 0.000 qs_scf_ensure_mos 11 5.9 0.000 0.000 0.000 0.000 dbcsr_filter_anytype 160 9.6 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_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 cp_fm_redistribute_start 50 14.0 0.000 0.000 0.000 0.000 qs_scf_post_charges 11 6.9 0.000 0.000 0.000 0.000 setup_velocities 1 3.0 0.000 0.000 0.000 0.000 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 mp_max_r 1 2.0 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 mp_sum_lm3 1 2.0 0.000 0.000 0.000 0.000 mp_sum_lv 28 2.9 0.000 0.000 0.000 0.000 topology_connectivity_pack_2 1 4.0 0.000 0.000 0.000 0.000 distribute_molecules_1d 1 3.0 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: -550.50556087855921 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.015 95.920 95.920 qs_mol_dyn_low 1 2.0 0.004 0.004 95.643 95.647 qs_forces 11 3.9 0.001 0.001 95.594 95.594 qs_energies 11 4.9 0.001 0.001 88.266 88.266 scf_env_do_scf 11 5.9 0.001 0.001 79.401 79.402 scf_env_do_scf_inner_loop 105 6.5 0.009 0.013 74.361 74.361 velocity_verlet 10 3.0 0.001 0.001 56.464 56.482 qs_rho_update_rho 116 7.6 0.001 0.001 45.886 45.888 calculate_rho_elec 116 8.6 40.242 40.692 45.885 45.887 rebuild_ks_matrix 116 8.3 0.001 0.001 33.582 33.584 qs_ks_build_kohn_sham_matrix 116 9.3 0.019 0.019 33.582 33.583 qs_ks_update_qs_env 116 7.6 0.001 0.001 29.858 29.863 sum_up_and_integrate 116 10.3 0.104 0.104 27.041 27.319 integrate_v_rspace 116 11.3 23.711 23.990 26.936 27.214 pw_transfer 1403 11.6 0.099 0.100 8.037 8.039 fft_wrap_pw1pw2 1171 12.6 0.012 0.012 7.795 7.797 dbcsr_multiply_generic 2150 12.4 0.108 0.109 6.974 7.250 fft_wrap_pw1pw2_140 475 13.2 0.463 0.471 6.961 6.972 qs_scf_new_mos 105 7.5 0.001 0.001 6.042 6.042 qs_scf_loop_do_ot 105 8.5 0.001 0.001 6.041 6.042 density_rs2pw 116 9.6 0.008 0.008 5.547 5.997 fft3d_ps 1171 14.6 3.652 3.661 5.594 5.596 ot_scf_mini 105 9.5 0.003 0.003 5.482 5.483 init_scf_loop 11 6.9 0.000 0.000 5.016 5.016 init_scf_run 11 5.9 0.000 0.001 5.002 5.002 scf_env_initial_rho_setup 11 6.9 0.000 0.000 5.002 5.002 wfi_extrapolate 11 7.9 0.001 0.001 4.505 4.505 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.973 3.974 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 3.677 3.677 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.341 3.342 ot_mini 105 10.5 0.001 0.001 3.262 3.264 potential_pw2rs 116 12.3 0.019 0.019 3.168 3.170 make_m2s 4300 13.4 0.057 0.058 3.021 3.034 rs_pw_transfer 950 11.9 0.015 0.015 2.472 2.925 multiply_cannon 2150 13.4 0.234 0.237 2.635 2.640 qs_ot_get_derivative 105 11.5 0.001 0.001 2.088 2.089 multiply_cannon_multrec 4300 14.4 2.061 2.068 2.071 2.078 make_images 4300 14.4 0.499 0.501 2.063 2.068 qs_vxc_create 116 10.3 0.002 0.002 1.898 1.899 xc_vxc_pw_create 116 11.3 0.363 0.364 1.896 1.897 build_core_ppl_forces 11 5.9 1.832 1.833 1.832 1.833 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 1.791 1.791 rs_pw_transfer_RS2PW_140 127 11.5 0.673 0.688 1.321 1.786 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.769 1.778 prepare_preconditioner 11 7.9 0.000 0.000 1.748 1.752 make_preconditioner 11 8.9 0.000 0.000 1.748 1.752 mp_waitall_1 61150 16.7 1.216 1.656 1.216 1.656 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.537 1.587 xc_rho_set_and_dset_create 116 12.3 0.004 0.004 1.503 1.514 qs_create_task_list 11 7.9 0.000 0.000 1.420 1.431 generate_qs_task_list 11 8.9 1.304 1.314 1.420 1.431 xc_functional_eval 116 13.3 1.398 1.409 1.398 1.409 mp_alltoall_z22v 1171 16.6 1.385 1.397 1.385 1.397 pw_poisson_solve 116 10.3 1.098 1.098 1.279 1.279 ot_diis_step 105 11.5 0.005 0.005 1.169 1.169 build_core_ppl 11 7.9 1.018 1.020 1.018 1.020 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 0.994 0.994 apply_single 116 13.6 0.000 0.000 0.993 0.994 x_to_yz 580 16.1 0.300 0.300 0.985 0.991 yz_to_x 591 15.1 0.239 0.240 0.939 0.944 qs_ot_get_p 116 10.4 0.001 0.001 0.892 0.893 dbcsr_make_dense_low 7309 15.5 0.044 0.044 0.875 0.883 pw_gather_p 591 14.1 0.850 0.860 0.850 0.860 pw_scatter_p 580 15.2 0.817 0.820 0.817 0.820 make_dense_data 7309 16.5 0.671 0.701 0.809 0.817 dbcsr_make_images_dense 3718 14.7 0.029 0.029 0.793 0.803 make_images_data 4300 15.4 0.044 0.044 0.766 0.768 qs_ot_get_derivative_diag 49 12.0 0.002 0.002 0.760 0.760 rs_pw_transfer_PW2RS_140 127 13.9 0.537 0.537 0.735 0.735 dbcsr_complete_redistribute 329 12.2 0.331 0.334 0.687 0.728 hybrid_alltoall_any 4453 16.3 0.418 0.420 0.723 0.724 build_kinetic_matrix 22 6.9 0.679 0.682 0.720 0.722 build_overlap_matrix 22 6.9 0.661 0.665 0.702 0.706 fft_wrap_pw1pw2_50 232 14.0 0.045 0.045 0.644 0.651 calculate_dm_sparse 116 9.5 0.001 0.001 0.637 0.638 mp_sum_l 10230 13.5 0.354 0.627 0.354 0.627 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.620 0.621 cp_fm_cholesky_invert 11 10.9 0.606 0.606 0.606 0.606 copy_dbcsr_to_fm 153 11.3 0.003 0.003 0.519 0.531 build_core_ppnl_forces 11 5.9 0.488 0.490 0.488 0.490 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.471 0.472 pw_copy 928 12.7 0.464 0.465 0.464 0.465 dbcsr_finalize 5303 13.6 0.061 0.062 0.452 0.455 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.449 0.452 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.378 0.430 dbcsr_special_finalize 6450 15.4 0.017 0.017 0.416 0.418 dbcsr_dot_sd 1166 11.9 0.369 0.370 0.397 0.397 qs_ot_p2m_diag 50 11.0 0.044 0.045 0.385 0.386 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.356 0.365 dbcsr_create_new 30356 14.9 0.201 0.203 0.355 0.358 dbcsr_merge_all 4695 14.8 0.128 0.128 0.344 0.349 calculate_rho_core 11 7.9 0.070 0.070 0.326 0.327 cp_fm_cholesky_decompose 22 10.9 0.318 0.326 0.318 0.326 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.319 0.322 cp_fm_upper_to_full 72 14.2 0.260 0.312 0.260 0.312 dbcsr_merge_single_wm 836 14.5 0.022 0.022 0.297 0.297 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.204 0.258 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.248 0.250 calculate_ptrace_kp 232 9.3 0.001 0.001 0.247 0.249 qs_init_subsys 1 2.0 0.001 0.001 0.230 0.230 cp_dbcsr_syevd 50 12.0 0.004 0.004 0.227 0.227 qs_env_setup 1 3.0 0.000 0.000 0.225 0.226 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.224 0.225 pw_env_rebuild 1 5.0 0.000 0.000 0.224 0.225 dbcsr_copy 1998 11.9 0.072 0.072 0.224 0.225 dbcsr_make_dense 1732 13.9 0.008 0.008 0.208 0.211 dbcsr_sort_data 836 15.5 0.209 0.209 0.209 0.209 pw_grid_setup 4 6.0 0.000 0.000 0.202 0.202 pw_grid_setup_internal 4 7.0 0.002 0.002 0.202 0.202 build_core_ppnl 11 7.9 0.196 0.196 0.196 0.196 cp_fm_diag_elpa 50 13.0 0.000 0.000 0.184 0.185 cp_fm_diag_elpa_base 50 14.0 0.173 0.174 0.184 0.184 make_images_pack 4300 15.4 0.171 0.172 0.183 0.183 rs_pw_transfer_RS2PW_50 116 11.6 0.132 0.133 0.173 0.183 pw_axpy 580 10.6 0.181 0.182 0.181 0.182 dbcsr_make_undense 1732 13.9 0.128 0.130 0.174 0.175 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 0.173 0.173 dbcsr_iterator_stop 32884 15.9 0.118 0.159 0.126 0.167 make_basis_sm 11 9.8 0.000 0.000 0.162 0.162 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.100 0.101 0.159 0.160 arnoldi_extremal 116 11.4 0.001 0.001 0.157 0.157 dbcsr_add_d 1679 12.8 0.002 0.002 0.154 0.156 arnoldi_normal_ev 116 12.4 0.003 0.003 0.155 0.155 dbcsr_add_anytype 1679 13.8 0.053 0.056 0.152 0.154 pw_grid_sort 4 8.0 0.113 0.113 0.151 0.152 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.148 0.148 calculate_w_matrix_ot 11 6.9 0.001 0.001 0.148 0.148 reorthogonalize_vectors 10 9.0 0.000 0.000 0.146 0.146 fft_wrap_pw1pw2_20 232 14.0 0.010 0.011 0.142 0.143 mp_alltoall_d11v 1863 14.0 0.140 0.141 0.140 0.141 rs_pw_transfer_PW2RS_50 116 14.3 0.106 0.107 0.135 0.136 dbcsr_sort_indices 12734 16.5 0.135 0.135 0.135 0.135 dbcsr_copy_into_existing 22 7.9 0.133 0.133 0.133 0.134 ot_scf_init 11 7.9 0.001 0.001 0.129 0.133 pw_zero 116 10.6 0.128 0.128 0.128 0.128 dbcsr_make_index_exist 30356 15.9 0.112 0.113 0.120 0.121 mp_sum_d 4054 12.0 0.115 0.120 0.115 0.120 distribute_tasks 11 9.9 0.116 0.116 0.116 0.116 mp_alltoall_i22 621 13.8 0.069 0.113 0.069 0.113 dbcsr_desymmetrize_deep 153 12.3 0.048 0.049 0.106 0.109 dbcsr_iterator_start 32884 15.9 0.093 0.094 0.108 0.109 build_subspace 116 13.4 0.007 0.007 0.108 0.108 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.104 0.105 cp_gemm 81 9.0 0.000 0.000 0.104 0.105 cp_gemm_fm_gemm 81 10.0 0.000 0.000 0.104 0.104 cp_fm_gemm 81 11.0 0.104 0.104 0.104 0.104 dbcsr_data_copy_aa2 1313 15.0 0.101 0.103 0.101 0.103 integrate_v_core_rspace 11 7.9 0.037 0.037 0.100 0.101 dbcsr_destroy 29341 14.1 0.049 0.050 0.100 0.101 quick_finalize 5906 16.6 0.052 0.052 0.100 0.100 setup_buffer_matrices 4300 14.4 0.016 0.016 0.096 0.097 dbcsr_make_untransposed_blocks 2581 13.3 0.085 0.086 0.094 0.096 rs_grid_zero 475 9.6 0.092 0.092 0.092 0.092 dbcsr_data_release 165780 16.1 0.079 0.079 0.092 0.092 dbcsr_matrix_vector_mult 1666 14.0 0.013 0.013 0.091 0.091 tree_to_linear_d 925 14.8 0.082 0.086 0.082 0.086 dbcsr_reserve_blocks 728 14.3 0.073 0.073 0.082 0.082 dbcsr_data_new 96387 15.6 0.063 0.063 0.080 0.080 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.079 0.080 calculate_first_density_matrix 1 7.0 0.000 0.000 0.078 0.078 make_images_sizes 4300 15.4 0.005 0.005 0.070 0.075 mp_alltoall_i44 4300 16.4 0.065 0.070 0.065 0.070 setup_rec_index_2d 4300 14.4 0.064 0.065 0.064 0.065 pw_scale 116 10.3 0.061 0.061 0.061 0.061 dbcsr_new_transposed 933 13.3 0.015 0.015 0.060 0.061 dbcsr_add_wm_from_matrix 431 12.9 0.022 0.022 0.059 0.059 mp_allgather_i34 2150 14.4 0.048 0.055 0.048 0.055 copy_fm_to_dbcsr_bc 176 12.2 0.023 0.024 0.052 0.052 dbcsr_mm_multrec_init 2150 14.4 0.003 0.003 0.051 0.052 dbcsr_make_index_list 6450 14.4 0.049 0.050 0.049 0.050 build_neighbor_lists_sab_all 11 7.9 0.049 0.049 0.049 0.049 dbcsr_mm_csr_init 2150 15.4 0.034 0.034 0.048 0.048 dbcsr_set 4138 14.9 0.004 0.005 0.047 0.047 dbcsr_zero 4236 15.8 0.043 0.043 0.043 0.043 dbcsr_work_destroy_all 11437 15.7 0.028 0.029 0.042 0.042 md_write_output 11 3.9 0.019 0.037 0.022 0.042 dbcsr_work_create 11437 14.8 0.029 0.029 0.041 0.041 md_output 10 3.0 0.000 0.000 0.021 0.041 mp_sum_dm 460 4.9 0.021 0.041 0.021 0.041 pw_grid_assign 4 8.0 0.039 0.040 0.039 0.040 sort_shells 4 9.0 0.038 0.039 0.038 0.039 rs_pw_transfer_RS2PW_20 116 11.6 0.029 0.030 0.038 0.038 update_particle_set 20 4.0 0.000 0.000 0.019 0.037 fft_wrap_pw1pw2_10 232 14.0 0.004 0.004 0.037 0.037 rs_pw_transfer_PW2RS_20 116 14.3 0.026 0.027 0.034 0.035 build_neighbor_lists_sab_orb 11 7.9 0.034 0.034 0.034 0.034 dbcsr_fill_wm_from_matrix 431 13.9 0.032 0.032 0.034 0.034 copy_dbcsr_to_fm_bc 153 12.3 0.032 0.033 0.033 0.033 calculate_ecore_overlap 22 5.9 0.001 0.001 0.023 0.033 dbcsr_make_dists_dense 1859 13.7 0.025 0.025 0.031 0.031 cp_fm_create 225 11.7 0.026 0.028 0.026 0.028 dbcsr_col_vec_to_rep_row 1666 15.0 0.009 0.009 0.026 0.026 merge_index 4695 15.8 0.025 0.026 0.025 0.026 create_qs_kind_set 1 2.0 0.000 0.000 0.026 0.026 read_qs_kind 2 3.0 0.011 0.012 0.026 0.026 dbcsr_reserve_all_blocks 640 14.1 0.002 0.002 0.025 0.025 dbcsr_switch_data_area 16577 16.4 0.014 0.014 0.024 0.025 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.023 0.023 qs_rho_rebuild 11 8.9 0.000 0.000 0.023 0.023 compute_max_radius 1 6.0 0.020 0.020 0.020 0.020 dbcsr_redistribute 139 14.6 0.009 0.009 0.019 0.020 multiply_cannon_metrocomm1 4300 14.4 0.009 0.009 0.019 0.019 dbcsr_scale_by_vector_anytype 205 11.2 0.018 0.018 0.018 0.018 mp_allocate_d 23228 17.3 0.018 0.018 0.018 0.018 arnoldi_init 116 13.4 0.002 0.002 0.017 0.017 multiply_cannon_metrocomm2 2150 14.4 0.009 0.009 0.016 0.016 mp_irecv_iv 11758 16.2 0.016 0.016 0.016 0.016 parser_read_line 2733 4.0 0.001 0.001 0.015 0.016 dbcsr_iterator_seek 32884 16.9 0.015 0.016 0.015 0.016 parser_read_line_low 5 5.0 0.006 0.010 0.014 0.015 mp_sum_dv 6489 15.2 0.015 0.015 0.015 0.015 mp_deallocate_i 33173 16.7 0.014 0.014 0.014 0.014 dbcsr_distribution_new 11787 14.0 0.014 0.014 0.014 0.014 create_fast_row_vec_access 1666 15.0 0.002 0.002 0.014 0.014 mp_deallocate_d 23228 17.1 0.014 0.014 0.014 0.014 compute_evals 116 13.4 0.013 0.013 0.013 0.013 mp_cart_create 158 13.2 0.008 0.013 0.008 0.013 mp_allocate_i 33173 16.9 0.013 0.013 0.013 0.013 broadcast_input_information 5 6.0 0.000 0.000 0.008 0.013 create_fast_col_vec_access 1666 15.0 0.002 0.002 0.013 0.013 dbcsr_matrix_vector_mult_local 1666 15.0 0.009 0.009 0.013 0.013 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 0.013 create_fast_col_vec_access_d 1666 16.0 0.008 0.008 0.011 0.012 cp_fm_init_random 1 8.0 0.011 0.011 0.011 0.011 mp_isend_iv 11758 16.2 0.011 0.011 0.011 0.011 cp_dbcsr_cholesky_decompose 11 12.9 0.004 0.004 0.011 0.011 rs_pw_transfer_RS2PW_10 116 11.6 0.008 0.008 0.011 0.011 fill_hash_tables 2150 16.4 0.011 0.011 0.011 0.011 build_neighbor_lists_sac_ppl 11 7.9 0.011 0.011 0.011 0.011 dbcsr_mm_multrec_finalize 2150 15.4 0.009 0.009 0.010 0.010 mp_bcast_i 105 3.0 0.005 0.010 0.005 0.010 rs_pw_transfer_PW2RS_10 116 14.3 0.007 0.008 0.009 0.010 pw_grid_remap 4 8.0 0.007 0.007 0.008 0.010 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 mp_bcast_b 1781 13.7 0.005 0.009 0.005 0.009 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 build_neighbor_lists_sap_ppnl 11 7.9 0.008 0.008 0.008 0.008 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.008 0.008 mp_isend_dv 3202 15.9 0.007 0.008 0.007 0.008 external_control 115 7.1 0.001 0.001 0.004 0.008 dbcsr_make_dbcsr_index 13352 16.4 0.007 0.007 0.007 0.007 make_full_kinetic 11 9.9 0.000 0.000 0.007 0.007 dbcsr_get_data_size_used 4987 14.8 0.007 0.007 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 0.007 0.007 mp_alltoall_i11v 1557 13.9 0.007 0.007 0.007 0.007 mp_sum_b 3751 13.7 0.007 0.007 0.007 0.007 cp_fm_triangular_multiply 11 10.8 0.007 0.007 0.007 0.007 pw_poisson_rebuild 116 11.3 0.006 0.006 0.006 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 0.006 0.006 dbcsr_index_prune_deleted 5577 15.7 0.005 0.005 0.005 0.005 wfs_update 11 5.9 0.000 0.000 0.005 0.005 dbcsr_hadamard_product 98 13.0 0.004 0.004 0.005 0.005 mp_environ_l 1603 14.2 0.005 0.005 0.005 0.005 write_trajectory 44 4.9 0.001 0.001 0.003 0.004 get_fft_scratch 1172 15.6 0.004 0.004 0.004 0.004 mp_rank_compare 1171 15.6 0.004 0.004 0.004 0.004 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.004 0.004 mp_sum_iv 262 11.4 0.003 0.004 0.003 0.004 mp_bcast_am 5 7.0 0.003 0.003 0.003 0.004 dbcsr_get_local_rows 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_environ_c 1171 15.6 0.003 0.003 0.003 0.003 create_replicated_row_vec_from 116 13.4 0.000 0.000 0.003 0.003 write_particle_coordinates 11 5.9 0.002 0.003 0.002 0.003 mp_comm_compare 1174 15.6 0.003 0.003 0.003 0.003 mp_bcast_av 538 1.0 0.001 0.001 0.003 0.003 pw_pool_create_pw 2356 11.8 0.003 0.003 0.003 0.003 mp_sum_im3 4 9.0 0.001 0.003 0.001 0.003 mp_irecv_dv 3202 15.9 0.003 0.003 0.003 0.003 write_restart 10 4.0 0.001 0.002 0.002 0.003 create_replicated_col_vec_from 116 13.4 0.000 0.000 0.003 0.003 pw_pool_give_back_pw 2795 12.0 0.003 0.003 0.003 0.003 cp_fm_scale_and_add 24 9.0 0.002 0.003 0.002 0.003 cp_fm_to_fm_matrix 21 7.9 0.002 0.002 0.002 0.002 mp_cart_sub 308 13.3 0.002 0.002 0.002 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_post_calculation_gpw 11 5.9 0.000 0.000 0.002 0.002 topology_control 1 2.0 0.000 0.000 0.002 0.002 build_neighbor_lists_sab_core 11 7.9 0.002 0.002 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 0.001 0.002 0.001 0.002 scf_c_write_parameters 1 3.0 0.001 0.002 0.001 0.002 cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.002 mp_maxloc_dv 1077 1.0 0.002 0.002 0.002 0.002 read_qs_section 1 3.0 0.002 0.002 0.002 0.002 write_available_results 11 6.9 0.000 0.000 0.002 0.002 write_qs_control 1 3.0 0.002 0.002 0.002 0.002 write_mo_set_to_restart 105 7.5 0.001 0.001 0.001 0.001 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.001 0.001 dbcsr_get_global_row_map 2150 13.4 0.001 0.001 0.001 0.001 mp_bcast_iv 29 3.9 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 dbcsr_gershgorin_norm 46 11.0 0.001 0.001 0.001 0.001 dbcsr_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 mp_comm_free 472 13.0 0.001 0.001 0.001 0.001 connectivity_control 1 3.0 0.000 0.000 0.001 0.001 release_fast_vec_access 3332 15.0 0.001 0.001 0.001 0.001 write_mo_free_results 11 7.9 0.001 0.001 0.001 0.001 dbcsr_mm_sched_finalize 2150 16.4 0.001 0.001 0.001 0.001 ot_scf_read_input 11 7.9 0.000 0.000 0.001 0.001 multiply_cannon_metrocomm3 4300 14.4 0.001 0.001 0.001 0.001 qs_scf_print_scf_summary 11 7.9 0.000 0.001 0.000 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 dbcsr_mm_hostdrv_init 2150 17.4 0.001 0.001 0.001 0.001 init_cube_info 4 6.0 0.001 0.001 0.001 0.001 mp_max_i 389 1.6 0.001 0.001 0.001 0.001 mp_bcast_dv 1666 16.0 0.001 0.001 0.001 0.001 dump_info_core_hamiltonian 22 6.9 0.001 0.001 0.001 0.001 pw_grid_distribute 4 8.0 0.001 0.001 0.001 0.001 qs_efield_local_operator 116 10.3 0.001 0.001 0.001 0.001 update_input 1 5.0 0.000 0.000 0.001 0.001 coordinate_control 1 3.0 0.000 0.000 0.001 0.001 qs_efield_berry_phase 116 10.3 0.001 0.001 0.001 0.001 coordinate_control_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 pw_create 373 12.8 0.001 0.001 0.001 0.001 restraint_control 11 3.9 0.000 0.000 0.001 0.001 update_subsys 1 6.0 0.000 0.000 0.001 0.001 mp_bcast_im 117 14.3 0.000 0.001 0.000 0.001 section_coord_val_set 1 7.0 0.001 0.001 0.001 0.001 write_mo_dependent_results 11 7.9 0.000 0.000 0.000 0.001 topology_generate_bond_3 1 5.0 0.000 0.000 0.000 0.001 build_fist_neighbor_lists 1 6.0 0.000 0.000 0.000 0.000 calculate_atom_vxc_lda 10 11.0 0.000 0.000 0.000 0.000 build_neighbor_lists 1 7.0 0.000 0.000 0.000 0.000 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 cp_fm_scale 10 9.0 0.000 0.000 0.000 0.000 fft3d_s 1 2.0 0.000 0.000 0.000 0.000 diamat_all 1 4.0 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 atom_int_setup 2 9.0 0.000 0.000 0.000 0.000 qs_ks_did_change 127 7.7 0.000 0.000 0.000 0.000 set_mo_occupation_1 117 9.4 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 create_local_fixd_list 11 4.9 0.000 0.000 0.000 0.000 temperature_control 10 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 calculate_ecore_self 22 5.9 0.000 0.000 0.000 0.000 init_qs_kind_set 1 3.0 0.000 0.000 0.000 0.000 init_qs_kind 2 4.0 0.000 0.000 0.000 0.000 mp_sum_i 12 4.6 0.000 0.000 0.000 0.000 qs_scf_post_charges 11 6.9 0.000 0.000 0.000 0.000 init_interaction_radii 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 mp_sum_lm3 1 2.0 0.000 0.000 0.000 0.000 qs_scf_post *** 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 6.4.1, git hash: 04226063af2b64ff6b303967c89adc2af5768592 _ps_implicit 11 8.9 0.000 0.000 0.000 0.000 setup_velocities 1 3.0 0.000 0.000 0.000 0.000 init_orb_basis_set 2 5.0 0.000 0.000 0.000 0.000 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 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 initialize_velocities 1 4.0 0.000 0.000 0.000 0.000 topology_connectivity_pack_2 1 4.0 0.000 0.000 0.000 0.000 rs_grid_create_descriptor 4 6.0 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 compute_averages 10 5.0 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: -550.50556087855659 ------------------------------------------------------------------------------- - - - 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 99.924 99.924 qs_mol_dyn_low 1 2.0 0.004 0.004 99.425 99.425 qs_forces 11 3.9 0.001 0.001 99.373 99.373 qs_energies 11 4.9 0.001 0.001 91.449 91.449 scf_env_do_scf 11 5.9 0.001 0.001 80.312 80.312 scf_env_do_scf_inner_loop 105 6.5 0.014 0.014 73.675 73.675 velocity_verlet 10 3.0 0.001 0.001 60.341 60.341 qs_rho_update_rho 116 7.6 0.001 0.001 44.498 44.498 calculate_rho_elec 116 8.6 40.618 40.618 44.497 44.497 rebuild_ks_matrix 116 8.3 0.001 0.001 33.509 33.509 qs_ks_build_kohn_sham_matrix 116 9.3 0.021 0.021 33.508 33.508 qs_ks_update_qs_env 116 7.6 0.002 0.002 30.022 30.022 sum_up_and_integrate 116 10.3 0.215 0.215 25.968 25.968 integrate_v_rspace 116 11.3 23.314 23.314 25.752 25.752 dbcsr_multiply_generic 2150 12.4 0.114 0.114 6.814 6.814 pw_transfer 1403 11.6 0.110 0.110 6.701 6.701 init_scf_loop 11 6.9 0.000 0.000 6.594 6.594 qs_scf_new_mos 105 7.5 0.001 0.001 6.519 6.519 qs_scf_loop_do_ot 105 8.5 0.001 0.001 6.518 6.518 fft_wrap_pw1pw2 1171 12.6 0.013 0.013 6.436 6.436 ot_scf_mini 105 9.5 0.003 0.003 5.941 5.941 fft_wrap_pw1pw2_140 475 13.2 0.235 0.235 5.777 5.777 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 5.746 5.746 init_scf_run 11 5.9 0.001 0.001 5.098 5.098 scf_env_initial_rho_setup 11 6.9 0.000 0.000 5.098 5.098 wfi_extrapolate 11 7.9 0.001 0.001 4.601 4.601 fft3d_s 1172 14.6 4.150 4.150 4.154 4.154 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.973 3.973 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.949 3.949 density_rs2pw 116 9.6 0.008 0.008 3.835 3.835 ot_mini 105 10.5 0.001 0.001 3.625 3.625 prepare_preconditioner 11 7.9 0.000 0.000 3.272 3.272 make_preconditioner 11 8.9 0.000 0.000 3.272 3.272 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.143 3.143 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.963 2.963 make_m2s 4300 13.4 0.052 0.052 2.946 2.946 qs_create_task_list 11 7.9 0.000 0.000 2.795 2.795 generate_qs_task_list 11 8.9 2.547 2.547 2.795 2.795 multiply_cannon 2150 13.4 0.226 0.226 2.628 2.628 qs_vxc_create 116 10.3 0.002 0.002 2.435 2.435 xc_vxc_pw_create 116 11.3 0.721 0.721 2.433 2.433 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 2.408 2.408 pw_poisson_solve 116 10.3 2.205 2.205 2.387 2.387 potential_pw2rs 116 12.3 0.036 0.036 2.361 2.361 qs_ot_get_derivative 105 11.5 0.001 0.001 2.169 2.169 multiply_cannon_multrec 2150 14.4 2.147 2.147 2.161 2.161 build_core_ppl_forces 11 5.9 1.985 1.985 1.985 1.985 make_images 4300 14.4 0.638 0.638 1.814 1.814 xc_rho_set_and_dset_create 116 12.3 0.004 0.004 1.712 1.712 xc_functional_eval 116 13.3 1.506 1.506 1.506 1.506 ot_diis_step 105 11.5 0.005 0.005 1.453 1.453 pw_scatter_s 580 15.2 1.211 1.211 1.211 1.211 build_core_ppl 11 7.9 1.174 1.174 1.174 1.174 dbcsr_complete_redistribute 329 12.2 0.644 0.644 1.174 1.174 dbcsr_make_dense_low 5450 15.5 0.051 0.051 1.157 1.157 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 1.152 1.152 apply_single 116 13.6 0.000 0.000 1.152 1.152 make_dense_data 5450 16.5 0.966 0.966 1.090 1.090 cp_fm_cholesky_invert 11 10.9 1.026 1.026 1.026 1.026 qs_ot_get_p 116 10.4 0.001 0.001 0.976 0.976 dbcsr_make_images_dense 3718 14.7 0.021 0.021 0.967 0.967 copy_dbcsr_to_fm 153 11.3 0.003 0.003 0.935 0.935 build_overlap_matrix 22 6.9 0.823 0.823 0.911 0.911 cp_fm_cholesky_decompose 22 10.9 0.896 0.896 0.896 0.896 build_kinetic_matrix 22 6.9 0.809 0.809 0.892 0.892 pw_gather_s 591 14.1 0.789 0.789 0.789 0.789 qs_ot_get_derivative_diag 49 12.0 0.002 0.002 0.764 0.764 dbcsr_dot_sd 1166 11.9 0.738 0.738 0.742 0.742 pw_copy 928 12.7 0.681 0.681 0.681 0.681 calculate_dm_sparse 116 9.5 0.001 0.001 0.677 0.677 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.669 0.669 dbcsr_finalize 5303 13.6 0.074 0.074 0.669 0.669 hybrid_alltoall_any 4453 16.3 0.554 0.554 0.660 0.660 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.653 0.653 make_images_data 4300 15.4 0.043 0.043 0.650 0.650 copy_fm_to_dbcsr 176 11.2 0.002 0.002 0.602 0.602 build_core_ppnl_forces 11 5.9 0.587 0.587 0.587 0.587 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.562 0.562 rs_pw_transfer 950 11.9 0.011 0.011 0.546 0.546 dbcsr_merge_all 4695 14.8 0.175 0.175 0.514 0.514 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.484 0.484 calculate_ptrace_kp 232 9.3 0.001 0.001 0.483 0.483 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.483 0.483 fft_wrap_pw1pw2_50 232 14.0 0.024 0.024 0.482 0.482 dbcsr_copy 1998 11.9 0.084 0.084 0.459 0.459 qs_ot_p2m_diag 50 11.0 0.085 0.085 0.456 0.456 qs_init_subsys 1 2.0 0.001 0.001 0.451 0.451 qs_env_setup 1 3.0 0.000 0.000 0.444 0.444 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.444 0.444 pw_env_rebuild 1 5.0 0.000 0.000 0.444 0.444 pw_grid_setup 4 6.0 0.000 0.000 0.423 0.423 pw_grid_setup_internal 4 7.0 0.004 0.004 0.423 0.423 build_core_ppnl 11 7.9 0.375 0.375 0.375 0.375 cp_fm_upper_to_full 72 14.2 0.365 0.365 0.365 0.365 dbcsr_copy_into_existing 22 7.9 0.351 0.351 0.351 0.351 dbcsr_create_new 24197 14.8 0.206 0.206 0.347 0.347 pw_grid_sort 4 8.0 0.268 0.268 0.341 0.341 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.207 0.207 0.328 0.328 calculate_rho_core 11 7.9 0.134 0.134 0.303 0.303 dbcsr_make_dense 1732 13.9 0.008 0.008 0.299 0.299 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.298 0.298 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.296 0.296 mp_alltoall_d11v 1863 14.0 0.288 0.288 0.288 0.288 pw_zero 116 10.6 0.263 0.263 0.263 0.263 dbcsr_make_undense 1732 13.9 0.206 0.206 0.261 0.261 cp_dbcsr_syevd 50 12.0 0.004 0.004 0.260 0.260 dbcsr_special_finalize 4300 15.4 0.010 0.010 0.251 0.251 distribute_tasks 11 9.9 0.248 0.248 0.248 0.248 dbcsr_sort_indices 10595 16.4 0.245 0.245 0.245 0.245 quick_finalize 4592 16.4 0.055 0.055 0.245 0.245 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 0.238 0.238 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.233 0.233 calculate_w_matrix_ot 11 6.9 0.002 0.002 0.233 0.233 rs_pw_transfer_RS2PW_140 127 11.5 0.220 0.220 0.220 0.220 rs_pw_transfer_PW2RS_140 127 13.9 0.212 0.212 0.212 0.212 dbcsr_desymmetrize_deep 153 12.3 0.096 0.096 0.207 0.207 make_basis_sm 11 9.8 0.000 0.000 0.206 0.206 cp_fm_diag_elpa 50 13.0 0.000 0.000 0.204 0.204 cp_fm_diag_elpa_base 50 14.0 0.190 0.190 0.203 0.203 dbcsr_add_d 1679 12.8 0.002 0.002 0.201 0.201 dbcsr_add_anytype 1679 13.8 0.061 0.061 0.199 0.199 pw_axpy 580 10.6 0.198 0.198 0.198 0.198 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.193 0.193 reorthogonalize_vectors 10 9.0 0.000 0.000 0.191 0.191 cp_gemm 81 9.0 0.000 0.000 0.187 0.187 cp_gemm_fm_gemm 81 10.0 0.000 0.000 0.187 0.187 cp_fm_gemm 81 11.0 0.186 0.186 0.186 0.186 dbcsr_reserve_blocks 728 14.3 0.148 0.148 0.165 0.165 dbcsr_data_copy_aa2 1313 15.0 0.162 0.162 0.162 0.162 arnoldi_extremal 116 11.4 0.002 0.002 0.157 0.157 arnoldi_normal_ev 116 12.4 0.003 0.003 0.155 0.155 tree_to_linear_d 925 14.8 0.145 0.145 0.145 0.145 dbcsr_iterator_start 31025 15.8 0.127 0.127 0.142 0.142 make_images_pack 4300 15.4 0.121 0.121 0.135 0.135 fft_wrap_pw1pw2_20 232 14.0 0.007 0.007 0.132 0.132 ot_scf_init 11 7.9 0.001 0.001 0.129 0.129 pw_scale 116 10.3 0.126 0.126 0.126 0.126 dbcsr_make_index_exist 24197 15.8 0.107 0.107 0.113 0.113 build_subspace 116 13.4 0.007 0.007 0.105 0.105 dbcsr_iterator_stop 31025 15.8 0.096 0.096 0.104 0.104 dbcsr_make_untransposed_blocks 2581 13.3 0.089 0.089 0.103 0.103 build_neighbor_lists_sab_all 11 7.9 0.101 0.101 0.101 0.101 dbcsr_data_release 163492 15.9 0.088 0.088 0.099 0.099 dbcsr_matrix_vector_mult 1666 14.0 0.013 0.013 0.097 0.097 dbcsr_destroy 23182 14.0 0.041 0.041 0.091 0.091 integrate_v_core_rspace 11 7.9 0.069 0.069 0.087 0.087 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.087 0.087 dbcsr_data_new 103140 15.3 0.072 0.072 0.085 0.085 setup_buffer_matrices 4300 14.4 0.015 0.015 0.082 0.082 calculate_first_density_matrix 1 7.0 0.000 0.000 0.081 0.081 copy_fm_to_dbcsr_bc 176 12.2 0.027 0.027 0.078 0.078 pw_grid_assign 4 8.0 0.078 0.078 0.078 0.078 dbcsr_new_transposed 933 13.3 0.019 0.019 0.074 0.074 sort_shells 4 9.0 0.073 0.073 0.073 0.073 dbcsr_work_destroy_all 9287 15.6 0.046 0.046 0.071 0.071 dbcsr_work_create 9287 14.6 0.047 0.047 0.068 0.068 dbcsr_add_wm_from_matrix 431 12.9 0.032 0.032 0.067 0.067 setup_rec_index_2d 4300 14.4 0.066 0.066 0.066 0.066 build_neighbor_lists_sab_orb 11 7.9 0.063 0.063 0.063 0.063 cp_fm_create 225 11.7 0.059 0.059 0.059 0.059 dbcsr_mm_multrec_init 2150 14.4 0.004 0.004 0.059 0.059 dbcsr_mm_csr_init 2150 15.4 0.038 0.038 0.055 0.055 dbcsr_set 4138 14.9 0.005 0.005 0.055 0.055 copy_dbcsr_to_fm_bc 153 12.3 0.053 0.053 0.054 0.054 dbcsr_zero 4236 15.8 0.051 0.051 0.051 0.051 dbcsr_make_index_list 4300 14.4 0.050 0.050 0.050 0.050 rs_grid_zero 475 9.6 0.048 0.048 0.048 0.048 dbcsr_reserve_all_blocks 640 14.1 0.002 0.002 0.047 0.047 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.044 0.044 qs_rho_rebuild 11 8.9 0.000 0.000 0.044 0.044 rs_pw_transfer_RS2PW_50 116 11.6 0.042 0.042 0.042 0.042 md_write_output 11 3.9 0.036 0.036 0.041 0.041 md_output 10 3.0 0.000 0.000 0.040 0.040 rs_pw_transfer_PW2RS_50 116 14.3 0.039 0.039 0.039 0.039 dbcsr_scale_by_vector_anytype 205 11.2 0.035 0.035 0.036 0.036 fft_wrap_pw1pw2_10 232 14.0 0.003 0.003 0.033 0.033 dbcsr_make_dists_dense 1859 13.7 0.028 0.028 0.033 0.033 dbcsr_fill_wm_from_matrix 431 13.9 0.027 0.027 0.029 0.029 mp_irecv_iv 8556 16.4 0.027 0.027 0.027 0.027 merge_index 4695 15.8 0.024 0.024 0.024 0.024 dbcsr_col_vec_to_rep_row 1666 15.0 0.010 0.010 0.023 0.023 make_images_sizes 4300 15.4 0.005 0.005 0.023 0.023 create_qs_kind_set 1 2.0 0.000 0.000 0.023 0.023 read_qs_kind 2 3.0 0.012 0.012 0.023 0.023 dbcsr_redistribute 139 14.6 0.015 0.015 0.023 0.023 dbcsr_switch_data_area 13404 16.2 0.012 0.012 0.021 0.021 compute_max_radius 1 6.0 0.020 0.020 0.020 0.020 dbcsr_matrix_vector_mult_local 1666 15.0 0.013 0.013 0.019 0.019 mp_waitall_1 51600 16.9 0.019 0.019 0.019 0.019 mp_alltoall_i44 4300 16.4 0.018 0.018 0.018 0.018 build_neighbor_lists_sac_ppl 11 7.9 0.018 0.018 0.018 0.018 dbcsr_cholesky_invert 11 12.9 0.004 0.004 0.016 0.016 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 dbcsr_iterator_seek 31025 16.8 0.015 0.015 0.015 0.015 create_fast_col_vec_access 1666 15.0 0.002 0.002 0.015 0.015 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 0.010 0.010 0.014 0.014 cp_dbcsr_cholesky_decompose 11 12.9 0.003 0.003 0.014 0.014 compute_evals 116 13.4 0.014 0.014 0.014 0.014 dbcsr_mm_multrec_finalize 2150 15.4 0.012 0.012 0.013 0.013 create_fast_col_vec_access_d 1666 16.0 0.009 0.009 0.013 0.013 mp_allocate_d 16640 17.2 0.013 0.013 0.013 0.013 mp_deallocate_i 24024 16.6 0.012 0.012 0.012 0.012 cp_fm_triangular_multiply 11 10.8 0.012 0.012 0.012 0.012 transpose_index_local 933 14.3 0.003 0.003 0.012 0.012 mp_deallocate_d 16640 17.2 0.012 0.012 0.012 0.012 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.012 0.012 cp_fm_init_random 1 8.0 0.011 0.011 0.011 0.011 make_full_kinetic 11 9.9 0.000 0.000 0.011 0.011 parser_read_line 2733 4.0 0.001 0.001 0.011 0.011 dbcsr_scale_anytype 1901 14.8 0.006 0.006 0.010 0.010 parser_read_line_low 5 5.0 0.010 0.010 0.010 0.010 dbcsr_scale_d 222 13.5 0.000 0.000 0.010 0.010 rs_pw_transfer_RS2PW_20 116 11.6 0.009 0.009 0.009 0.009 mp_allocate_i 24024 16.8 0.009 0.009 0.009 0.009 rs_pw_transfer_PW2RS_20 116 14.3 0.009 0.009 0.009 0.009 mp_sum_l 10222 13.5 0.009 0.009 0.009 0.009 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.009 0.009 mp_isend_iv 8556 16.4 0.008 0.008 0.008 0.008 dbcsr_hadamard_product 98 13.0 0.006 0.006 0.008 0.008 dbcsr_make_dbcsr_index 11202 16.3 0.008 0.008 0.008 0.008 build_neighbor_lists_sap_ppnl 11 7.9 0.008 0.008 0.008 0.008 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 0.007 0.007 mp_alltoall_i11v 1557 13.9 0.006 0.006 0.006 0.006 mp_sum_d 3589 12.1 0.006 0.006 0.006 0.006 mp_allgather_i34 2150 14.4 0.005 0.005 0.005 0.005 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.005 0.005 cp_fm_to_fm_matrix 21 7.9 0.005 0.005 0.005 0.005 cp_fm_scale_and_add 24 9.0 0.005 0.005 0.005 0.005 write_trajectory 44 4.9 0.001 0.001 0.004 0.004 Gram_Schmidt_ortho_d 1550 14.0 0.004 0.004 0.004 0.004 get_fft_scratch 1172 15.6 0.004 0.004 0.004 0.004 mp_alltoall_i22 621 13.8 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 create_replicated_row_vec_from 116 13.4 0.000 0.000 0.004 0.004 create_replicated_col_vec_from 116 13.4 0.000 0.000 0.003 0.003 pw_pool_give_back_pw 2795 12.0 0.003 0.003 0.003 0.003 build_neighbor_lists_sab_core 11 7.9 0.003 0.003 0.003 0.003 write_particle_coordinates 11 5.9 0.003 0.003 0.003 0.003 pw_pool_create_pw 2356 11.8 0.003 0.003 0.003 0.003 dbcsr_get_local_rows 3882 14.1 0.003 0.003 0.003 0.003 dbcsr_mm_sched_init 2150 16.4 0.002 0.002 0.003 0.003 pw_poisson_rebuild 116 11.3 0.003 0.003 0.003 0.003 mp_cart_create 158 13.2 0.003 0.003 0.003 0.003 write_restart 10 4.0 0.002 0.002 0.003 0.003 dbcsr_get_local_cols 3882 14.1 0.002 0.002 0.002 0.002 mp_sum_dv 6489 15.2 0.002 0.002 0.002 0.002 scf_post_calculation_gpw 11 5.9 0.000 0.000 0.002 0.002 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 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 read_qs_section 1 3.0 0.002 0.002 0.002 0.002 rs_pw_transfer_PW2RS_10 116 14.3 0.002 0.002 0.002 0.002 cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.002 mp_sum_b 3751 13.7 0.002 0.002 0.002 0.002 rs_pw_transfer_RS2PW_10 116 11.6 0.002 0.002 0.002 0.002 write_qs_control 1 3.0 0.002 0.002 0.002 0.002 write_mo_set_to_restart 105 7.5 0.002 0.002 0.002 0.002 mp_cart_sub 308 13.3 0.002 0.002 0.002 0.002 write_available_results 11 6.9 0.000 0.000 0.002 0.002 calculate_ecore_overlap 22 5.9 0.001 0.001 0.001 0.001 dbcsr_get_global_row_map 2150 13.4 0.001 0.001 0.001 0.001 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_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 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 dbcsr_mm_sched_finalize 2150 16.4 0.001 0.001 0.001 0.001 write_mo_free_results 11 7.9 0.001 0.001 0.001 0.001 connectivity_control 1 3.0 0.000 0.000 0.001 0.001 external_control 115 7.1 0.001 0.001 0.001 0.001 mp_bcast_av 519 1.0 0.001 0.001 0.001 0.001 mp_bcast_b 1781 13.7 0.001 0.001 0.001 0.001 dbcsr_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 ot_readwrite_input 11 8.9 0.001 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_environ_l 453 9.9 0.001 0.001 0.001 0.001 topology_generate_bond 1 4.0 0.000 0.000 0.001 0.001 qs_efield_berry_phase 116 10.3 0.001 0.001 0.001 0.001 init_cube_info 4 6.0 0.001 0.001 0.001 0.001 mp_bcast_dv 1666 16.0 0.001 0.001 0.001 0.001 qs_efield_local_operator 116 10.3 0.001 0.001 0.001 0.001 pw_create 373 12.8 0.001 0.001 0.001 0.001 coordinate_control 1 3.0 0.000 0.000 0.001 0.001 coordinate_control_READ_COORDI 1 4.0 0.000 0.000 0.001 0.001 read_atoms_input 1 5.0 0.001 0.001 0.001 0.001 dump_info_core_hamiltonian 22 6.9 0.001 0.001 0.001 0.001 update_input 1 5.0 0.000 0.000 0.001 0.001 multiply_cannon_metrocomm3 2150 14.4 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 0.000 0.000 build_fist_neighbor_lists 1 6.0 0.000 0.000 0.000 0.000 mp_sum_iv 258 11.4 0.000 0.000 0.000 0.000 cp_fm_release 230 11.4 0.000 0.000 0.000 0.000 write_mo_dependent_results 11 7.9 0.000 0.000 0.000 0.000 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 multiply_cannon_metrocomm1 2150 14.4 0.000 0.000 0.000 0.000 build_neighbor_lists 1 7.0 0.000 0.000 0.000 0.000 mp_maxloc_dv 1041 1.0 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 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 mp_sum_dm 460 4.9 0.000 0.000 0.000 0.000 fix_atom_control 11 3.9 0.000 0.000 0.000 0.000 topology_connectivity_pack 1 3.0 0.000 0.000 0.000 0.000 atom2d_build 11 7.9 0.000 0.000 0.000 0.000 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.000 0.000 qs_energies_properties 11 5.9 0.000 0.000 0.000 0.000 atom_int_setup 2 9.0 0.000 0.000 0.000 0.000 calculate_ecore_self 22 5.9 0.000 0.000 0.000 0.000 topology_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000 cp_fm_set_all 1 8.0 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 qs_scf_post_ps_implicit 11 8.9 0.000 0.000 0.000 0.000 temperature_control 10 3.0 0.000 0.000 0.000 0.000 setup_velocities 1 3.0 0.000 0.000 0.000 0.000 pw_grid_distribute 4 8.0 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_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 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 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 mp_max_i 379 1.6 0.000 0.000 0.000 0.000 update_particle_set 20 4.0 0.000 0.000 0.000 0.000 dbcsr_verify_matrix 22 9.9 0.000 0.000 0.000 0.000 mp_bcast_i 520 2.0 0.000 0.000 0.000 0.000 init_orb_basis_set 2 5.0 0.000 0.000 0.000 0.000 topology_connectivity_pack_2 1 4.0 0.000 0.000 0.000 0.000 ------------------------------------------------------------------------------- The number of warnings for this run is : 3 ------------------------------------------------------------------------------- Running env OMP_NUM_THREADS=8 mpiexec -np 1 ../../exe/local/cp2k.ssmp -i H2O-32.inp -o H2O-32-ssmp-1x8.out Final total energy: -550.50556087855830 ------------------------------------------------------------------------------- - - - 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 98.067 98.067 qs_mol_dyn_low 1 2.0 0.004 0.004 97.576 97.576 qs_forces 11 3.9 0.002 0.002 97.524 97.524 qs_energies 11 4.9 0.001 0.001 89.568 89.568 scf_env_do_scf 11 5.9 0.001 0.001 78.541 78.541 scf_env_do_scf_inner_loop 105 6.5 0.014 0.014 73.544 73.544 velocity_verlet 10 3.0 0.001 0.001 58.720 58.720 qs_rho_update_rho 116 7.6 0.001 0.001 44.619 44.619 calculate_rho_elec 116 8.6 40.737 40.737 44.618 44.618 rebuild_ks_matrix 116 8.3 0.001 0.001 33.598 33.598 qs_ks_build_kohn_sham_matrix 116 9.3 0.020 0.020 33.597 33.597 qs_ks_update_qs_env 116 7.6 0.001 0.001 30.104 30.104 sum_up_and_integrate 116 10.3 0.219 0.219 26.070 26.070 integrate_v_rspace 116 11.3 23.405 23.405 25.851 25.851 pw_transfer 1403 11.6 0.109 0.109 6.721 6.721 dbcsr_multiply_generic 2150 12.4 0.110 0.110 6.529 6.529 fft_wrap_pw1pw2 1171 12.6 0.012 0.012 6.455 6.455 qs_scf_new_mos 105 7.5 0.001 0.001 6.249 6.249 qs_scf_loop_do_ot 105 8.5 0.001 0.001 6.248 6.248 fft_wrap_pw1pw2_140 475 13.2 0.234 0.234 5.800 5.800 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 5.772 5.772 ot_scf_mini 105 9.5 0.003 0.003 5.674 5.674 init_scf_run 11 5.9 0.001 0.001 5.006 5.006 scf_env_initial_rho_setup 11 6.9 0.000 0.000 5.005 5.005 init_scf_loop 11 6.9 0.001 0.001 4.953 4.953 wfi_extrapolate 11 7.9 0.001 0.001 4.496 4.496 fft3d_s 1172 14.6 4.169 4.169 4.173 4.173 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.982 3.982 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.972 3.972 density_rs2pw 116 9.6 0.008 0.008 3.837 3.837 ot_mini 105 10.5 0.001 0.001 3.518 3.518 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.175 3.175 qs_create_task_list 11 7.9 0.000 0.000 2.820 2.820 generate_qs_task_list 11 8.9 2.579 2.579 2.820 2.820 make_m2s 4300 13.4 0.052 0.052 2.669 2.669 multiply_cannon 2150 13.4 0.222 0.222 2.628 2.628 qs_vxc_create 116 10.3 0.002 0.002 2.455 2.455 xc_vxc_pw_create 116 11.3 0.720 0.720 2.452 2.452 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 2.400 2.400 pw_poisson_solve 116 10.3 2.209 2.209 2.392 2.392 potential_pw2rs 116 12.3 0.036 0.036 2.368 2.368 multiply_cannon_multrec 2150 14.4 2.166 2.166 2.179 2.179 qs_ot_get_derivative 105 11.5 0.001 0.001 2.084 2.084 build_core_ppl_forces 11 5.9 1.993 1.993 1.993 1.993 xc_rho_set_and_dset_create 116 12.3 0.004 0.004 1.732 1.732 prepare_preconditioner 11 7.9 0.000 0.000 1.596 1.596 make_preconditioner 11 8.9 0.000 0.000 1.596 1.596 xc_functional_eval 116 13.3 1.525 1.525 1.525 1.525 make_images 4300 14.4 0.642 0.642 1.507 1.507 ot_diis_step 105 11.5 0.005 0.005 1.431 1.431 dbcsr_complete_redistribute 329 12.2 1.009 1.009 1.384 1.384 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.336 1.336 copy_dbcsr_to_fm 153 11.3 0.003 0.003 1.279 1.279 pw_scatter_s 580 15.2 1.218 1.218 1.218 1.218 dbcsr_make_dense_low 5450 15.5 0.052 0.052 1.194 1.194 build_core_ppl 11 7.9 1.162 1.162 1.162 1.162 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 1.130 1.130 apply_single 116 13.6 0.000 0.000 1.129 1.129 make_dense_data 5450 16.5 1.002 1.002 1.126 1.126 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.998 0.998 dbcsr_make_images_dense 3718 14.7 0.021 0.021 0.996 0.996 build_kinetic_matrix 22 6.9 0.839 0.839 0.922 0.922 build_overlap_matrix 22 6.9 0.831 0.831 0.916 0.916 qs_ot_get_p 116 10.4 0.001 0.001 0.888 0.888 pw_gather_s 591 14.1 0.783 0.783 0.783 0.783 dbcsr_dot_sd 1166 11.9 0.745 0.745 0.746 0.746 qs_ot_get_derivative_diag 49 12.0 0.002 0.002 0.731 0.731 dbcsr_finalize 5303 13.6 0.071 0.071 0.691 0.691 pw_copy 928 12.7 0.687 0.687 0.687 0.687 calculate_dm_sparse 116 9.5 0.001 0.001 0.672 0.672 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.626 0.626 build_core_ppnl_forces 11 5.9 0.593 0.593 0.593 0.593 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.556 0.556 rs_pw_transfer 950 11.9 0.011 0.011 0.548 0.548 copy_fm_to_dbcsr 176 11.2 0.002 0.002 0.547 0.547 dbcsr_merge_all 4695 14.8 0.176 0.176 0.538 0.538 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.487 0.487 calculate_ptrace_kp 232 9.3 0.001 0.001 0.487 0.487 fft_wrap_pw1pw2_50 232 14.0 0.024 0.024 0.478 0.478 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.469 0.469 qs_init_subsys 1 2.0 0.001 0.001 0.439 0.439 qs_env_setup 1 3.0 0.000 0.000 0.432 0.432 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.432 0.432 pw_env_rebuild 1 5.0 0.000 0.000 0.431 0.431 dbcsr_copy 1998 11.9 0.084 0.084 0.431 0.431 pw_grid_setup 4 6.0 0.000 0.000 0.411 0.411 pw_grid_setup_internal 4 7.0 0.004 0.004 0.411 0.411 qs_ot_p2m_diag 50 11.0 0.084 0.084 0.397 0.397 build_core_ppnl 11 7.9 0.379 0.379 0.379 0.379 make_images_data 4300 15.4 0.014 0.014 0.378 0.378 mp_alltoall_d11v 4921 17.0 0.359 0.359 0.359 0.359 hybrid_alltoall_any 4453 16.3 0.009 0.009 0.343 0.343 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.203 0.203 0.327 0.327 pw_grid_sort 4 8.0 0.254 0.254 0.327 0.327 dbcsr_create_new 24197 14.8 0.196 0.196 0.325 0.325 dbcsr_copy_into_existing 22 7.9 0.323 0.323 0.323 0.323 calculate_rho_core 11 7.9 0.138 0.138 0.311 0.311 dbcsr_make_dense 1732 13.9 0.008 0.008 0.300 0.300 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.283 0.283 pw_zero 116 10.6 0.265 0.265 0.265 0.265 dbcsr_make_undense 1732 13.9 0.206 0.206 0.262 0.262 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.248 0.248 distribute_tasks 11 9.9 0.241 0.241 0.241 0.241 dbcsr_special_finalize 4300 15.4 0.010 0.010 0.236 0.236 dbcsr_sort_indices 10595 16.4 0.233 0.233 0.233 0.233 quick_finalize 4592 16.4 0.051 0.051 0.229 0.229 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 0.224 0.224 rs_pw_transfer_RS2PW_140 127 11.5 0.220 0.220 0.220 0.220 rs_pw_transfer_PW2RS_140 127 13.9 0.212 0.212 0.212 0.212 cp_dbcsr_syevd 50 12.0 0.004 0.004 0.208 0.208 pw_axpy 580 10.6 0.200 0.200 0.200 0.200 dbcsr_add_d 1679 12.8 0.002 0.002 0.199 0.199 dbcsr_add_anytype 1679 13.8 0.060 0.060 0.197 0.197 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.195 0.195 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.186 0.186 calculate_w_matrix_ot 11 6.9 0.001 0.001 0.186 0.186 make_basis_sm 11 9.8 0.000 0.000 0.177 0.177 cp_fm_cholesky_invert 11 10.9 0.171 0.171 0.171 0.171 dbcsr_data_copy_aa2 1313 15.0 0.170 0.170 0.170 0.170 dbcsr_reserve_blocks 728 14.3 0.151 0.151 0.166 0.166 tree_to_linear_d 925 14.8 0.161 0.161 0.161 0.161 reorthogonalize_vectors 10 9.0 0.000 0.000 0.160 0.160 cp_fm_syevd 50 13.0 0.155 0.155 0.156 0.156 copy_fm_to_dbcsr_bc 176 12.2 0.109 0.109 0.156 0.156 arnoldi_extremal 116 11.4 0.001 0.001 0.149 0.149 arnoldi_normal_ev 116 12.4 0.003 0.003 0.148 0.148 dbcsr_iterator_start 31025 15.8 0.128 0.128 0.142 0.142 copy_dbcsr_to_fm_bc 153 12.3 0.135 0.135 0.135 0.135 make_images_pack 4300 15.4 0.121 0.121 0.134 0.134 fft_wrap_pw1pw2_20 232 14.0 0.007 0.007 0.132 0.132 pw_scale 116 10.3 0.129 0.129 0.129 0.129 dbcsr_desymmetrize_deep 153 12.3 0.099 0.099 0.124 0.124 ot_scf_init 11 7.9 0.001 0.001 0.120 0.120 dbcsr_make_index_exist 24197 15.8 0.102 0.102 0.106 0.106 dbcsr_iterator_stop 31025 15.8 0.096 0.096 0.103 0.103 dbcsr_make_untransposed_blocks 2581 13.3 0.089 0.089 0.103 0.103 build_neighbor_lists_sab_all 11 7.9 0.101 0.101 0.101 0.101 build_subspace 116 13.4 0.007 0.007 0.100 0.100 dbcsr_data_release 163492 15.9 0.089 0.089 0.099 0.099 cp_fm_cholesky_decompose 22 10.9 0.097 0.097 0.097 0.097 dbcsr_matrix_vector_mult 1666 14.0 0.013 0.013 0.092 0.092 integrate_v_core_rspace 11 7.9 0.073 0.073 0.092 0.092 calculate_first_density_matrix 1 7.0 0.000 0.000 0.090 0.090 dbcsr_destroy 23182 14.0 0.041 0.041 0.085 0.085 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.084 0.084 dbcsr_data_new 103140 15.3 0.072 0.072 0.081 0.081 pw_grid_assign 4 8.0 0.079 0.079 0.079 0.079 setup_buffer_matrices 4300 14.4 0.014 0.014 0.075 0.075 sort_shells 4 9.0 0.073 0.073 0.073 0.073 dbcsr_work_destroy_all 9287 15.6 0.044 0.044 0.071 0.071 dbcsr_add_wm_from_matrix 431 12.9 0.034 0.034 0.069 0.069 dbcsr_new_transposed 933 13.3 0.018 0.018 0.069 0.069 dbcsr_work_create 9287 14.6 0.048 0.048 0.069 0.069 setup_rec_index_2d 4300 14.4 0.067 0.067 0.067 0.067 build_neighbor_lists_sab_orb 11 7.9 0.064 0.064 0.064 0.064 cp_fm_create 225 11.7 0.063 0.063 0.063 0.063 dbcsr_mm_multrec_init 2150 14.4 0.004 0.004 0.059 0.059 dbcsr_mm_csr_init 2150 15.4 0.038 0.038 0.056 0.056 dbcsr_set 4138 14.9 0.004 0.004 0.053 0.053 dbcsr_make_index_list 4300 14.4 0.052 0.052 0.052 0.052 dbcsr_zero 4236 15.8 0.050 0.050 0.050 0.050 cp_gemm 81 9.0 0.000 0.000 0.050 0.050 cp_gemm_fm_gemm 81 10.0 0.000 0.000 0.049 0.049 cp_fm_gemm 81 11.0 0.049 0.049 0.049 0.049 rs_grid_zero 475 9.6 0.049 0.049 0.049 0.049 dbcsr_reserve_all_blocks 640 14.1 0.002 0.002 0.045 0.045 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.044 0.044 cp_fm_upper_to_full 22 12.4 0.044 0.044 0.044 0.044 qs_rho_rebuild 11 8.9 0.000 0.000 0.044 0.044 rs_pw_transfer_RS2PW_50 116 11.6 0.043 0.043 0.043 0.043 md_write_output 11 3.9 0.037 0.037 0.042 0.042 md_output 10 3.0 0.000 0.000 0.041 0.041 rs_pw_transfer_PW2RS_50 116 14.3 0.040 0.040 0.040 0.040 mp_alltoall_i11v 4921 16.1 0.037 0.037 0.037 0.037 dbcsr_scale_by_vector_anytype 205 11.2 0.035 0.035 0.036 0.036 fft_wrap_pw1pw2_10 232 14.0 0.003 0.003 0.033 0.033 dbcsr_make_dists_dense 1859 13.7 0.028 0.028 0.033 0.033 dbcsr_fill_wm_from_matrix 431 13.9 0.027 0.027 0.029 0.029 merge_index 4695 15.8 0.024 0.024 0.024 0.024 create_qs_kind_set 1 2.0 0.000 0.000 0.024 0.024 read_qs_kind 2 3.0 0.012 0.012 0.024 0.024 dbcsr_col_vec_to_rep_row 1666 15.0 0.010 0.010 0.021 0.021 dbcsr_switch_data_area 13404 16.2 0.012 0.012 0.020 0.020 dbcsr_redistribute 139 14.6 0.014 0.014 0.020 0.020 compute_max_radius 1 6.0 0.020 0.020 0.020 0.020 dbcsr_matrix_vector_mult_local 1666 15.0 0.012 0.012 0.019 0.019 build_neighbor_lists_sac_ppl 11 7.9 0.018 0.018 0.018 0.018 fill_hash_tables 2150 16.4 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_distribution_new 11787 14.0 0.014 0.014 0.014 0.014 dbcsr_cholesky_invert 11 12.9 0.004 0.004 0.014 0.014 dbcsr_iterator_seek 31025 16.8 0.014 0.014 0.014 0.014 arnoldi_init 116 13.4 0.002 0.002 0.014 0.014 create_fast_col_vec_access 1666 15.0 0.001 0.001 0.014 0.014 compute_evals 116 13.4 0.013 0.013 0.013 0.013 create_fast_row_vec_access_d 1666 16.0 0.009 0.009 0.013 0.013 dbcsr_mm_multrec_finalize 2150 15.4 0.012 0.012 0.013 0.013 cp_dbcsr_cholesky_decompose 11 12.9 0.002 0.002 0.012 0.012 create_fast_col_vec_access_d 1666 16.0 0.009 0.009 0.012 0.012 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.012 0.012 transpose_index_local 933 14.3 0.003 0.003 0.012 0.012 make_full_kinetic 11 9.9 0.000 0.000 0.012 0.012 parser_read_line 2733 4.0 0.001 0.001 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 0.010 0.010 0.011 0.011 dbcsr_scale_anytype 1901 14.8 0.007 0.007 0.010 0.010 dbcsr_scale_d 222 13.5 0.000 0.000 0.010 0.010 mp_deallocate_d 16640 17.2 0.010 0.010 0.010 0.010 rs_pw_transfer_RS2PW_20 116 11.6 0.009 0.009 0.009 0.009 mp_allocate_d 16640 17.2 0.009 0.009 0.009 0.009 rs_pw_transfer_PW2RS_20 116 14.3 0.009 0.009 0.009 0.009 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.009 0.009 dbcsr_hadamard_product 98 13.0 0.006 0.006 0.008 0.008 build_neighbor_lists_sap_ppnl 11 7.9 0.008 0.008 0.008 0.008 dbcsr_get_data_size_used 4987 14.8 0.008 0.008 0.008 0.008 dbcsr_make_dbcsr_index 11202 16.3 0.008 0.008 0.008 0.008 wfs_update 11 5.9 0.000 0.000 0.007 0.007 mp_deallocate_i 24024 16.6 0.007 0.007 0.007 0.007 mp_allocate_i 24024 16.8 0.007 0.007 0.007 0.007 cp_fm_to_fm_matrix 71 12.2 0.006 0.006 0.006 0.006 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.006 0.006 make_images_sizes 4300 15.4 0.005 0.005 0.006 0.006 write_trajectory 44 4.9 0.001 0.001 0.005 0.005 get_fft_scratch 1172 15.6 0.004 0.004 0.004 0.004 Gram_Schmidt_ortho_d 1550 14.0 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 create_replicated_row_vec_from 116 13.4 0.000 0.000 0.003 0.003 DGKS_ortho_d 1550 14.0 0.003 0.003 0.003 0.003 pw_pool_create_pw 2356 11.8 0.003 0.003 0.003 0.003 write_particle_coordinates 11 5.9 0.003 0.003 0.003 0.003 dbcsr_get_local_rows 3882 14.1 0.003 0.003 0.003 0.003 create_replicated_col_vec_from 116 13.4 0.000 0.000 0.003 0.003 build_neighbor_lists_sab_core 11 7.9 0.003 0.003 0.003 0.003 pw_pool_give_back_pw 2795 12.0 0.003 0.003 0.003 0.003 cp_fm_triangular_multiply 11 10.8 0.003 0.003 0.003 0.003 dbcsr_mm_sched_init 2150 16.4 0.003 0.003 0.003 0.003 pw_poisson_rebuild 116 11.3 0.003 0.003 0.003 0.003 topology_control 1 2.0 0.000 0.000 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_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 scf_c_write_parameters 1 3.0 0.002 0.002 0.002 0.002 cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.002 calculate_atom 2 9.0 0.000 0.000 0.002 0.002 calculate_atom_restricted 2 10.0 0.001 0.001 0.002 0.002 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 mp_sum_d 3587 12.1 0.002 0.002 0.002 0.002 rs_pw_transfer_RS2PW_10 116 11.6 0.002 0.002 0.002 0.002 rs_pw_transfer_PW2RS_10 116 14.3 0.002 0.002 0.002 0.002 write_available_results 11 6.9 0.000 0.000 0.002 0.002 read_qs_section 1 3.0 0.002 0.002 0.002 0.002 write_mo_set_to_restart 105 7.5 0.002 0.002 0.002 0.002 write_qs_control 1 3.0 0.001 0.001 0.001 0.001 dbcsr_get_global_row_map 2150 13.4 0.001 0.001 0.001 0.001 connectivity_control 1 3.0 0.000 0.000 0.001 0.001 cp_fm_scale 10 9.0 0.001 0.001 0.001 0.001 calculate_ecore_overlap 22 5.9 0.001 0.001 0.001 0.001 dbcsr_gershgorin_norm 46 11.0 0.001 0.001 0.001 0.001 ot_scf_read_input 11 7.9 0.000 0.000 0.001 0.001 dbcsr_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 mp_sum_dv 6489 15.2 0.001 0.001 0.001 0.001 topology_generate_bond 1 4.0 0.000 0.000 0.001 0.001 mp_alltoall_i44 4300 16.4 0.001 0.001 0.001 0.001 write_mo_free_results 11 7.9 0.001 0.001 0.001 0.001 dbcsr_mm_sched_finalize 2150 16.4 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_readwrite_input 11 8.9 0.001 0.001 0.001 0.001 pw_create 373 12.8 0.001 0.001 0.001 0.001 mp_sum_b 3751 13.7 0.001 0.001 0.001 0.001 qs_scf_print_scf_summary 11 7.9 0.001 0.001 0.001 0.001 scf_env_release 3 4.0 0.001 0.001 0.001 0.001 release_fast_vec_access 3332 15.0 0.001 0.001 0.001 0.001 mp_allgather_i34 2150 14.4 0.001 0.001 0.001 0.001 init_cube_info 4 6.0 0.001 0.001 0.001 0.001 update_input 1 5.0 0.000 0.000 0.001 0.001 topology_generate_bond_3 1 5.0 0.000 0.000 0.001 0.001 coordinate_control 1 3.0 0.000 0.000 0.001 0.001 coordinate_control_READ_COORDI 1 4.0 0.000 0.000 0.001 0.001 read_atoms_input 1 5.0 0.001 0.001 0.001 0.001 build_fist_neighbor_lists 1 6.0 0.000 0.000 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 qs_efield_local_operator 116 10.3 0.001 0.001 0.001 0.001 qs_efield_berry_phase 116 10.3 0.001 0.001 0.001 0.001 update_subsys 1 6.0 0.000 0.000 0.001 0.001 multiply_cannon_metrocomm3 2150 14.4 0.001 0.001 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 write_mo_dependent_results 11 7.9 0.000 0.000 0.001 0.001 restraint_control 11 3.9 0.000 0.000 0.001 0.001 rot_ana 1 3.0 0.000 0.000 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 multiply_cannon_metrocomm1 2150 14.4 0.000 0.000 0.000 0.000 topology_connectivity_pack 1 3.0 0.000 0.000 0.000 0.000 qs_ks_did_change 127 7.7 0.000 0.000 0.000 0.000 mp_bcast_b 1731 13.6 0.000 0.000 0.000 0.000 qs_scf_ensure_mos 11 5.9 0.000 0.000 0.000 0.000 diamat_all 1 4.0 0.000 0.000 0.000 0.000 mp_environ_l 335 12.6 0.000 0.000 0.000 0.000 mp_bcast_dv 1666 16.0 0.000 0.000 0.000 0.000 set_mo_occupation_1 117 9.4 0.000 0.000 0.000 0.000 fix_atom_control 11 3.9 0.000 0.000 0.000 0.000 topology_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 atom_int_setup 2 9.0 0.000 0.000 0.000 0.000 create_local_fixd_list 11 4.9 0.000 0.000 0.000 0.000 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 calculate_ecore_self 22 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 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 write_structure_data 12 4.8 0.000 0.000 0.000 0.000 init_qs_kind 2 4.0 0.000 0.000 0.000 0.000 mp_maxloc_dv 1025 1.0 0.000 0.000 0.000 0.000 init_interaction_radii 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 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_ps_implicit 11 8.9 0.000 0.000 0.000 0.000 init_orb_basis_set 2 5.0 0.000 0.000 0.000 0.000 topology_connectivity_pack_2 1 4.0 0.000 0.000 0.000 0.000 connectivity_control_check_ele 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 qs_scf_post_transport 11 8.9 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=89.679000, yerr=0.0 PlotPoint: name="psmp-8x1", plot="perf", label="psmp-8x1", y=89.765000, yerr=0.0 PlotPoint: name="psmp-4x2", plot="perf", label="psmp-4x2", y=94.853000, yerr=0.0 PlotPoint: name="psmp-2x4", plot="perf", label="psmp-2x4", y=95.920000, yerr=0.0 PlotPoint: name="psmp-1x8", plot="perf", label="psmp-1x8", y=99.924000, yerr=0.0 PlotPoint: name="ssmp-1x8", plot="perf", label="ssmp-1x8", y=98.067000, yerr=0.0 Timings for H2O-32.inp popt-8x1: runtime 90 sec psmp-8x1: runtime 90 sec psmp-4x2: runtime 95 sec psmp-2x4: runtime 96 sec psmp-1x8: runtime 100 sec ssmp-1x8: runtime 98 sec Mean runtime: 94.7 sec Max deviation: 5.2 sec (5.5%) Summary: Runtime varied by 5.5% (threshold: 15.0%) Status: OK EndDate: 2019-12-15 16:12:48+00:00