StartDate: 2021-03-06 19:02:32+00:00 CpuId: 16x Intel Xeon W 2000 / Scalable Bronze 3000 / Silver 4000 / Gold 5000 / 6000 / Platinum 8000 (Skylake), 14nm CommitSHA: 48a9b3d75196fc51a439791a272e037b7eddaff1 CommitTime: 2021-03-06 18:15:00 +0100 CommitAuthor: Matthias Krack CommitSubject: Match file and project name Trying to pull image cp2k-toolchain-mpich... success :-) Trying to pull image cp2k-scaling... success :-) #################### Running Image cp2k-scaling #################### ========== Fetching Git Commit ========== CommitSHA: 48a9b3d75196fc51a439791a272e037b7eddaff1 CommitTime: 2021-03-06 18:15:00 +0100 CommitAuthor: Matthias Krack CommitSubject: Match file and project name ========== Running Test ========== ========== Compiling CP2K ========== Compiling cp2k.psmp... done. Compiling cp2k.ssmp... done. ========== Running Scaling Test ========== SIRIUS 7.0.2, git hash: https://api.github.com/repos/electronic-structure/SIRIUS/git/ref/tags/v7.0.2 Running tests for H2O-32.inp ... 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: -550.50556087858467 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.007 0.009 108.167 108.170 qs_mol_dyn_low 1 2.0 0.004 0.004 107.946 107.950 qs_forces 11 3.9 0.001 0.001 107.899 107.900 qs_energies 11 4.9 0.001 0.001 99.526 99.526 scf_env_do_scf 11 5.9 0.001 0.001 90.847 90.847 scf_env_do_scf_inner_loop 105 6.5 0.006 0.013 82.186 82.187 velocity_verlet 10 3.0 0.001 0.001 64.735 64.740 rebuild_ks_matrix 116 8.3 0.001 0.001 45.465 45.469 qs_ks_build_kohn_sham_matrix 116 9.3 0.017 0.017 45.464 45.469 qs_rho_update_rho 116 7.6 0.001 0.001 45.389 45.392 calculate_rho_elec 116 8.6 0.103 0.106 45.389 45.391 sum_up_and_integrate 116 10.3 0.032 0.033 41.842 41.846 integrate_v_rspace 116 11.3 0.003 0.004 41.810 41.815 grid_collocate_task_list 116 9.6 40.855 41.151 40.855 41.151 qs_ks_update_qs_env 116 7.6 0.001 0.001 39.994 39.998 grid_integrate_task_list 116 12.3 38.358 38.676 38.358 38.676 init_scf_loop 11 6.9 0.000 0.000 8.651 8.651 dbcsr_multiply_generic 2150 12.4 0.101 0.104 5.966 5.977 init_scf_run 11 5.9 0.000 0.001 5.964 5.964 scf_env_initial_rho_setup 11 6.9 0.000 0.000 5.963 5.964 pw_transfer 1403 11.6 0.078 0.081 5.686 5.735 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 5.544 5.545 fft_wrap_pw1pw2 1171 12.6 0.009 0.010 5.488 5.536 wfi_extrapolate 11 7.9 0.001 0.001 5.470 5.470 qs_scf_new_mos 105 7.5 0.001 0.001 5.344 5.352 qs_scf_loop_do_ot 105 8.5 0.001 0.001 5.343 5.352 ot_scf_mini 105 9.5 0.002 0.002 4.920 4.925 fft_wrap_pw1pw2_140 475 13.2 0.420 0.427 4.817 4.913 density_rs2pw 116 9.6 0.006 0.006 4.202 4.639 prepare_preconditioner 11 7.9 0.000 0.000 4.281 4.283 make_preconditioner 11 8.9 0.000 0.000 4.281 4.283 make_full_inverse_cholesky 11 9.9 0.000 0.000 4.196 4.208 fft3d_ps 1171 14.6 2.683 2.817 3.946 4.004 cp_fm_cholesky_invert 11 10.9 3.870 3.882 3.870 3.882 multiply_cannon 2150 13.4 0.185 0.187 3.208 3.285 ot_mini 105 10.5 0.001 0.001 2.988 2.993 rs_pw_transfer 950 11.9 0.012 0.013 2.496 2.885 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.684 2.818 multiply_cannon_loop 2150 14.4 0.076 0.077 2.754 2.774 potential_pw2rs 116 12.3 0.009 0.009 2.543 2.549 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 2.179 2.179 make_m2s 4300 13.4 0.054 0.056 1.876 1.913 qs_ot_get_derivative 105 11.5 0.001 0.001 1.839 1.843 mp_waitall_1 91634 16.6 1.607 1.720 1.607 1.720 cp_gemm 81 9.0 0.000 0.000 1.633 1.635 cp_gemm_fm_gemm 81 10.0 0.000 0.000 1.633 1.635 cp_fm_gemm 81 11.0 1.633 1.634 1.633 1.634 rs_pw_transfer_RS2PW_140 127 11.5 0.307 0.322 1.241 1.630 multiply_cannon_multrec 8600 15.4 1.544 1.572 1.556 1.585 build_core_ppl_forces 11 5.9 1.474 1.551 1.474 1.551 mp_waitany 3048 13.7 1.172 1.539 1.172 1.539 make_images 4300 14.4 0.166 0.168 1.375 1.407 mp_alltoall_d11v 2106 13.8 0.952 1.399 0.952 1.399 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 1.346 1.394 rs_gather_matrices 116 12.3 0.102 0.108 0.885 1.350 ot_diis_step 105 11.5 0.004 0.004 1.140 1.140 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 1.052 1.057 apply_single 116 13.6 0.000 0.000 1.052 1.057 build_core_ppl 11 7.9 0.865 0.901 0.865 0.901 multiply_cannon_metrocomm3 8600 15.4 0.025 0.025 0.826 0.861 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.767 0.831 mp_alltoall_z22v 1171 16.6 0.720 0.813 0.720 0.813 qs_ot_get_p 116 10.4 0.001 0.001 0.802 0.808 rs_pw_transfer_PW2RS_140 127 13.9 0.362 0.377 0.792 0.807 qs_vxc_create 116 10.3 0.002 0.002 0.748 0.773 xc_vxc_pw_create 116 11.3 0.092 0.096 0.746 0.771 yz_to_x 591 15.1 0.236 0.254 0.611 0.686 x_to_yz 580 16.1 0.294 0.310 0.639 0.670 qs_ot_get_derivative_diag 49 12.0 0.002 0.002 0.652 0.654 build_kinetic_matrix_low 22 6.9 0.578 0.621 0.591 0.633 pw_gather_p 591 14.1 0.615 0.630 0.615 0.630 build_overlap_matrix_low 22 6.9 0.558 0.595 0.570 0.607 xc_rho_set_and_dset_create 116 12.3 0.006 0.006 0.566 0.590 make_images_data 4300 15.4 0.050 0.054 0.549 0.585 mp_sum_d 4060 12.0 0.406 0.582 0.406 0.582 fft_wrap_pw1pw2_50 232 14.0 0.037 0.041 0.512 0.579 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.557 0.560 xc_functional_eval 116 13.3 0.529 0.555 0.529 0.555 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.516 0.517 calculate_w_matrix_ot 11 6.9 0.000 0.000 0.516 0.516 qs_create_task_list 11 7.9 0.000 0.000 0.503 0.509 generate_qs_task_list 11 8.9 0.270 0.290 0.502 0.509 pw_poisson_solve 116 10.3 0.156 0.159 0.505 0.506 hybrid_alltoall_any 4453 16.3 0.116 0.222 0.457 0.491 calculate_dm_sparse 116 9.5 0.001 0.001 0.476 0.485 pw_scatter_p 580 15.2 0.447 0.453 0.447 0.453 build_core_ppnl_forces 11 5.9 0.394 0.428 0.394 0.428 dbcsr_make_dense_low 7309 15.5 0.043 0.044 0.395 0.404 dbcsr_make_images_dense 3718 14.7 0.031 0.032 0.382 0.390 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.371 0.372 make_dense_data 7309 16.5 0.265 0.274 0.335 0.343 make_basis_sm 11 9.8 0.000 0.000 0.339 0.342 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.340 0.341 calculate_rho_core 11 7.9 0.019 0.021 0.257 0.323 make_images_pack 4300 15.4 0.297 0.303 0.309 0.314 reorthogonalize_vectors 10 9.0 0.000 0.000 0.309 0.311 qs_ot_p2m_diag 50 11.0 0.011 0.011 0.308 0.309 pw_copy 928 12.7 0.274 0.280 0.274 0.280 calculate_ecore_overlap 22 5.9 0.000 0.000 0.146 0.280 mp_sum_l 10550 13.2 0.254 0.277 0.254 0.277 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.274 0.275 dbcsr_complete_redistribute 329 12.2 0.100 0.103 0.252 0.265 multiply_cannon_metrocomm1 8600 15.4 0.011 0.011 0.220 0.229 dbcsr_create_new 30356 14.9 0.148 0.151 0.221 0.224 pw_integral_ab 116 11.3 0.188 0.189 0.212 0.215 distribute_tasks 11 9.9 0.072 0.075 0.189 0.213 make_images_sizes 4300 15.4 0.005 0.005 0.167 0.206 mp_alltoall_i44 4300 16.4 0.162 0.201 0.162 0.201 rs_pw_transfer_PW2RS_50 116 14.3 0.096 0.097 0.184 0.198 copy_dbcsr_to_fm 153 11.3 0.003 0.003 0.195 0.198 rs_scatter_matrices 127 9.7 0.078 0.087 0.192 0.194 cp_dbcsr_syevd 50 12.0 0.004 0.004 0.189 0.189 dbcsr_finalize 4839 13.7 0.036 0.037 0.185 0.189 arnoldi_extremal 116 11.4 0.001 0.001 0.182 0.183 arnoldi_normal_ev 116 12.4 0.002 0.003 0.182 0.183 mp_allgather_i34 2150 14.4 0.105 0.177 0.105 0.177 dbcsr_dot_sd 1166 11.9 0.098 0.100 0.168 0.176 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.153 0.166 cp_fm_diag_elpa 50 13.0 0.000 0.000 0.158 0.158 cp_fm_diag_elpa_base 50 14.0 0.152 0.153 0.157 0.158 rs_pw_transfer_RS2PW_50 116 11.6 0.084 0.085 0.156 0.157 cp_fm_cholesky_decompose 22 10.9 0.144 0.149 0.144 0.149 pw_axpy 580 10.6 0.143 0.146 0.143 0.146 rs_grid_zero 138 14.4 0.142 0.145 0.142 0.145 dbcsr_add_d 1679 12.8 0.002 0.002 0.132 0.133 dbcsr_add_anytype 1679 13.8 0.041 0.041 0.130 0.131 fft_wrap_pw1pw2_20 232 14.0 0.010 0.011 0.119 0.130 build_subspace 116 13.4 0.007 0.007 0.128 0.128 dbcsr_merge_all 2398 15.0 0.034 0.035 0.119 0.123 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.119 0.123 ot_scf_init 11 7.9 0.001 0.001 0.119 0.120 dbcsr_make_dense 1732 13.9 0.008 0.008 0.116 0.118 build_core_ppnl 11 7.9 0.105 0.117 0.105 0.117 dbcsr_make_undense 1732 13.9 0.073 0.074 0.114 0.117 dbcsr_matrix_vector_mult 1666 14.0 0.013 0.013 0.114 0.114 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 0.110 0.112 dbcsr_special_finalize 6450 15.4 0.015 0.015 0.107 0.110 dbcsr_iterator_start 32895 15.9 0.083 0.084 0.096 0.097 calculate_first_density_matrix 1 7.0 0.000 0.000 0.093 0.094 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.078 0.092 dbcsr_copy 1998 11.9 0.056 0.058 0.089 0.092 integrate_v_core_rspace 11 7.9 0.012 0.013 0.084 0.086 cp_fm_upper_to_full 72 14.2 0.067 0.082 0.067 0.082 quick_finalize 7759 16.2 0.030 0.031 0.079 0.081 dbcsr_make_untransposed_blocks 2581 13.3 0.065 0.072 0.075 0.081 load_balance_distributed 11 10.9 0.000 0.000 0.050 0.074 mp_alltoall_i22 621 13.8 0.059 0.074 0.059 0.074 evaluate_core_matrix_traces 116 8.3 0.000 0.001 0.072 0.073 calculate_ptrace_kp 232 9.3 0.001 0.001 0.072 0.073 compute_load_list 22 11.9 0.021 0.022 0.049 0.073 qs_init_subsys 1 2.0 0.001 0.001 0.071 0.071 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.068 0.068 get_current_loads 110 11.7 0.011 0.012 0.039 0.063 dbcsr_destroy 29353 14.1 0.041 0.042 0.061 0.062 dbcsr_iterator_stop 32895 15.9 0.054 0.055 0.061 0.062 create_qs_kind_set 1 2.0 0.000 0.000 0.060 0.060 read_qs_kind 2 3.0 0.014 0.014 0.060 0.060 dbcsr_make_index_exist 30356 15.9 0.057 0.058 0.057 0.058 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.055 0.056 dbcsr_data_release 153114 16.1 0.054 0.056 0.054 0.056 create_local_tasks 11 10.9 0.026 0.030 0.054 0.055 dbcsr_sort_indices 12723 16.5 0.050 0.054 0.050 0.054 mp_alltoall_l 121 12.6 0.028 0.053 0.028 0.053 multiply_cannon_metrocomm4 6450 15.4 0.024 0.024 0.049 0.051 setup_buffer_matrices 4300 14.4 0.013 0.014 0.049 0.051 qs_env_setup 1 3.0 0.000 0.000 0.049 0.049 dbcsr_mm_multrec_init 2150 14.4 0.003 0.003 0.048 0.049 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.048 0.049 pw_env_rebuild 1 5.0 0.000 0.000 0.048 0.049 grid_create_task_list 11 9.9 0.043 0.049 0.043 0.049 dbcsr_desymmetrize_deep 153 12.3 0.015 0.018 0.047 0.048 dbcsr_new_transposed 933 13.3 0.009 0.010 0.047 0.048 pw_zero 116 10.6 0.047 0.048 0.047 0.048 mp_sum_dm 460 4.9 0.041 0.047 0.041 0.047 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.031 0.033 0.046 0.047 parser_read_line 2807 4.0 0.001 0.001 0.047 0.047 setup_rec_index_2d 4300 14.4 0.045 0.046 0.045 0.046 parser_read_line_low 5 5.0 0.009 0.041 0.046 0.046 dbcsr_data_new 81849 15.7 0.045 0.046 0.045 0.046 dbcsr_mm_csr_init 2150 15.4 0.032 0.032 0.045 0.046 rs_pw_transfer_PW2RS_20 116 14.3 0.022 0.023 0.041 0.042 broadcast_input_information 5 6.0 0.000 0.000 0.037 0.042 dbcsr_data_copy_aa2 604 14.0 0.040 0.041 0.040 0.041 dbcsr_add_wm_from_matrix 431 12.9 0.003 0.003 0.040 0.041 mp_isend_dv 18259 16.3 0.036 0.041 0.036 0.041 pw_grid_setup 4 6.0 0.000 0.000 0.041 0.041 pw_grid_setup_internal 4 7.0 0.001 0.001 0.041 0.041 rs_pw_transfer_RS2PW_20 116 11.6 0.020 0.021 0.040 0.041 md_write_output 11 3.9 0.005 0.036 0.006 0.040 md_output 10 3.0 0.000 0.000 0.007 0.039 mp_bcast_i 105 3.0 0.033 0.038 0.033 0.038 dbcsr_fill_wm_from_matrix 431 13.9 0.034 0.036 0.036 0.038 dbcsr_set 4138 14.9 0.004 0.005 0.036 0.037 update_particle_set 20 4.0 0.000 0.000 0.032 0.037 mp_sum_dv 6489 15.2 0.032 0.036 0.032 0.036 topology_control 1 2.0 0.031 0.031 0.033 0.033 dbcsr_zero 4236 15.8 0.032 0.033 0.032 0.033 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.033 0.033 fft_wrap_pw1pw2_10 232 14.0 0.004 0.004 0.031 0.031 dbcsr_col_vec_to_rep_row 1666 15.0 0.008 0.008 0.028 0.031 pw_grid_sort 4 8.0 0.021 0.021 0.030 0.031 mp_alltoall_l11v 11 11.9 0.028 0.030 0.028 0.030 atom_ppint_setup 2 9.0 0.030 0.030 0.030 0.030 dbcsr_make_dists_dense 1859 13.7 0.023 0.023 0.029 0.030 dbcsr_switch_data_area 18430 16.4 0.020 0.021 0.027 0.029 mp_bcast_b 1781 13.7 0.020 0.028 0.020 0.028 get_fft_scratch 1172 15.6 0.027 0.027 0.027 0.027 multiply_cannon_metrocomm2 4300 15.4 0.012 0.013 0.026 0.027 dbcsr_matrix_vector_mult_local 1666 15.0 0.020 0.021 0.024 0.025 copy_fm_to_dbcsr_bc 176 12.2 0.013 0.014 0.023 0.024 merge_index 2398 16.0 0.023 0.023 0.023 0.023 dbcsr_reserve_blocks 728 14.3 0.018 0.019 0.022 0.023 arnoldi_init 116 13.4 0.002 0.002 0.022 0.023 fft3d_s 1 2.0 0.000 0.000 0.023 0.023 dbcsr_merge_single_wm 836 14.5 0.008 0.008 0.022 0.023 dbcsr_make_index_list 6450 14.4 0.021 0.022 0.021 0.022 mp_isendrecv_dv 4872 14.0 0.020 0.021 0.020 0.021 dbcsr_work_create 10973 14.9 0.015 0.016 0.020 0.021 external_control 115 7.1 0.000 0.001 0.015 0.021 mp_isend_iv 22059 16.4 0.019 0.021 0.019 0.021 init_qs_kind_set 1 3.0 0.000 0.000 0.020 0.020 init_qs_kind 2 4.0 0.000 0.000 0.020 0.020 init_orb_basis_set 2 5.0 0.020 0.020 0.020 0.020 dbcsr_redistribute 139 14.6 0.005 0.005 0.020 0.020 mp_sum_b 3751 13.7 0.019 0.019 0.019 0.019 tree_to_linear_d 461 15.4 0.017 0.019 0.017 0.019 build_neighbor_lists_sab_all 11 7.9 0.017 0.018 0.017 0.018 dbcsr_copy_into_existing 22 7.9 0.017 0.018 0.017 0.018 compute_evals 116 13.4 0.017 0.017 0.017 0.017 mp_sum_iv 262 11.4 0.013 0.016 0.013 0.016 copy_dbcsr_to_fm_bc 153 12.3 0.015 0.016 0.015 0.016 pw_scale 116 10.3 0.015 0.016 0.015 0.016 rs_pw_transfer_PW2RS_10 116 14.3 0.008 0.008 0.016 0.016 dbcsr_work_destroy_all 10973 15.8 0.013 0.013 0.015 0.016 dbcsr_distribution_new 11787 14.0 0.014 0.015 0.014 0.015 rs_pw_transfer_RS2PW_10 116 11.6 0.007 0.008 0.015 0.015 build_neighbor_lists_sac_ppl 11 7.9 0.014 0.015 0.014 0.015 mp_cart_create 158 13.2 0.010 0.015 0.010 0.015 mp_irecv_dv 18766 16.3 0.012 0.014 0.012 0.014 build_neighbor_lists_sab_orb 11 7.9 0.013 0.014 0.013 0.014 dbcsr_cholesky_invert 11 12.9 0.007 0.008 0.013 0.014 dbcsr_iterator_seek 32895 16.9 0.013 0.013 0.013 0.013 dbcsr_sort_data 836 15.5 0.012 0.013 0.012 0.013 multiply_cannon_multrec_finali 2150 16.4 0.003 0.004 0.012 0.013 create_fast_row_vec_access 1666 15.0 0.002 0.002 0.012 0.012 create_fast_col_vec_access 1666 15.0 0.002 0.002 0.011 0.012 mp_irecv_iv 22070 16.4 0.010 0.011 0.010 0.011 fill_hash_tables 2150 16.4 0.010 0.011 0.010 0.011 create_fast_row_vec_access_d 1666 16.0 0.006 0.006 0.010 0.011 cp_fm_create 225 11.7 0.009 0.010 0.009 0.010 create_fast_col_vec_access_d 1666 16.0 0.006 0.006 0.010 0.010 cp_dbcsr_cholesky_decompose 11 12.9 0.004 0.004 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_fm_triangular_multiply 11 10.8 0.007 0.010 0.007 0.010 dbcsr_make_dbcsr_index 12888 16.5 0.009 0.009 0.009 0.009 dbcsr_reserve_all_blocks 640 14.1 0.001 0.001 0.008 0.009 Gram_Schmidt_ortho_d 1550 14.0 0.002 0.004 0.007 0.009 dbcsr_mm_multrec_finalize 2150 17.4 0.008 0.008 0.009 0.009 mp_alltoall_i11v 1557 13.9 0.007 0.009 0.007 0.009 build_neighbor_lists_sap_ppnl 11 7.9 0.007 0.009 0.007 0.009 pw_grid_assign 4 8.0 0.007 0.007 0.007 0.007 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.007 0.007 qs_rho_rebuild 11 8.9 0.000 0.000 0.007 0.007 dbcsr_scale_anytype 1901 14.8 0.004 0.005 0.006 0.007 load_balance_replicated 11 10.9 0.002 0.002 0.007 0.007 dbcsr_scale_d 222 13.5 0.000 0.001 0.006 0.007 make_full_kinetic 11 9.9 0.000 0.000 0.006 0.006 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.006 0.006 DGKS_ortho_d 1550 14.0 0.002 0.003 0.005 0.006 dbcsr_index_prune_deleted 5577 15.7 0.005 0.005 0.005 0.005 mp_max_l 22 1.8 0.005 0.005 0.005 0.005 mp_bcast_am 5 7.0 0.004 0.004 0.005 0.005 transpose_index_local 933 14.3 0.003 0.003 0.005 0.005 dbcsr_scale_by_vector_anytype 205 11.2 0.004 0.004 0.005 0.005 dbcsr_get_data_size_used 4523 15.0 0.005 0.005 0.005 0.005 mp_cart_sub 308 13.3 0.005 0.005 0.005 0.005 write_trajectory 44 4.9 0.001 0.001 0.001 0.004 mp_bcast_av 563 1.0 0.002 0.002 0.004 0.004 dbcsr_get_local_cols 3882 14.1 0.004 0.004 0.004 0.004 compute_max_radius 1 6.0 0.004 0.004 0.004 0.004 dbcsr_make_index_local_row 6450 14.4 0.004 0.004 0.004 0.004 mp_maxloc_dv 1127 1.0 0.004 0.004 0.004 0.004 dbcsr_get_local_rows 3882 14.1 0.004 0.004 0.004 0.004 wfs_update 11 5.9 0.000 0.000 0.004 0.004 dbcsr_gershgorin_norm 46 11.0 0.000 0.000 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 dbcsr_hadamard_product 98 13.0 0.002 0.002 0.003 0.003 mp_environ_l 1272 14.6 0.002 0.003 0.002 0.003 dbcsr_mm_sched_init 2150 16.4 0.002 0.003 0.003 0.003 mp_isend_dm3 1016 13.7 0.003 0.003 0.003 0.003 pw_grid_remap 4 8.0 0.001 0.001 0.002 0.003 create_replicated_col_vec_from 116 13.4 0.001 0.001 0.003 0.003 mp_environ_c 1171 15.6 0.002 0.003 0.002 0.003 dbcsr_add_on_diag 132 12.7 0.000 0.001 0.002 0.003 pw_pool_create_pw 2356 11.8 0.002 0.002 0.002 0.003 pw_pool_give_back_pw 2795 12.0 0.002 0.003 0.002 0.003 create_replicated_row_vec_from 116 13.4 0.000 0.001 0.003 0.003 write_restart 10 4.0 0.000 0.002 0.001 0.003 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.002 0.003 mp_rank_compare 1171 15.6 0.002 0.003 0.002 0.003 mp_comm_dup 8 6.5 0.002 0.003 0.002 0.003 scf_c_write_parameters 1 3.0 0.000 0.002 0.000 0.002 scf_post_calculation_gpw 11 5.9 0.000 0.000 0.002 0.002 mp_comm_compare 1174 15.6 0.002 0.002 0.002 0.002 mp_irecv_dm3 1016 13.7 0.002 0.002 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_im3 4 9.0 0.001 0.002 0.001 0.002 cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.002 write_mo_set_to_restart 105 7.5 0.002 0.002 0.002 0.002 mp_max_i 407 1.6 0.002 0.002 0.002 0.002 build_neighbor_lists_sab_core 11 7.9 0.002 0.002 0.002 0.002 optimize_load_list 11 11.9 0.000 0.000 0.001 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 0.001 0.002 dbcsr_get_global_row_map 2150 13.4 0.001 0.001 0.001 0.001 mp_bcast_i3 11 12.9 0.001 0.001 0.001 0.001 mp_bcast_im 117 14.3 0.001 0.001 0.001 0.001 connectivity_control 1 3.0 0.000 0.000 0.001 0.001 dbcsr_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 cp_fm_release 230 11.4 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 pw_poisson_rebuild 116 11.3 0.001 0.001 0.001 0.001 topology_generate_bond 1 4.0 0.000 0.000 0.001 0.001 write_mo_free_results 11 7.9 0.001 0.001 0.001 0.001 ot_scf_read_input 11 7.9 0.000 0.000 0.000 0.001 mp_comm_free 474 12.9 0.001 0.001 0.001 0.001 cp_fm_to_fm_matrix 21 7.9 0.001 0.001 0.001 0.001 coordinate_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 coordinate_control_READ_COORDI 1 4.0 0.000 0.000 0.001 0.001 read_atoms_input 1 5.0 0.001 0.001 0.001 0.001 qs_scf_print_scf_summary 11 7.9 0.000 0.001 0.000 0.001 dbcsr_mm_sched_finalize 2150 18.4 0.001 0.001 0.001 0.001 ot_readwrite_input 11 8.9 0.000 0.001 0.000 0.001 update_input 1 5.0 0.000 0.000 0.001 0.001 mp_allgather_l 121 12.6 0.001 0.001 0.001 0.001 grid_create_buffer 22 9.9 0.000 0.001 0.000 0.001 init_cube_info 4 6.0 0.001 0.001 0.001 0.001 update_subsys 1 6.0 0.000 0.000 0.001 0.001 restraint_control 11 3.9 0.000 0.000 0.001 0.001 cp_fm_scale_and_add 24 9.0 0.001 0.001 0.001 0.001 mp_sum_root_iv 11 12.9 0.000 0.001 0.000 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 dbcsr_mm_hostdrv_init 2150 17.4 0.001 0.001 0.001 0.001 grid_free_task_list 1 2.0 0.000 0.001 0.000 0.001 pw_create 373 12.8 0.000 0.001 0.000 0.001 dump_info_core_hamiltonian 22 6.9 0.001 0.001 0.001 0.001 build_neighbor_lists 1 7.0 0.000 0.001 0.000 0.001 write_mo_dependent_results 11 7.9 0.000 0.000 0.001 0.001 pw_grid_distribute 4 8.0 0.000 0.000 0.001 0.001 qs_efield_berry_phase 116 10.3 0.000 0.001 0.000 0.001 scf_env_release 3 4.0 0.000 0.000 0.000 0.000 grid_free_buffer 2 2.0 0.000 0.000 0.000 0.000 destroy_preconditioner 1 3.0 0.000 0.000 0.000 0.000 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 mp_sum_i 12 4.6 0.000 0.000 0.000 0.000 rot_ana 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 qs_ks_did_change 127 7.7 0.000 0.000 0.000 0.000 diamat_all 1 4.0 0.000 0.000 0.000 0.000 atom_int_setup 2 9.0 0.000 0.000 0.000 0.000 topology_connectivity_pack 1 3.0 0.000 0.000 0.000 0.000 set_mo_occupation_1 117 9.4 0.000 0.000 0.000 0.000 rs_grid_create_descriptor 4 6.0 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 init_interaction_radii 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 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 write_structure_data 12 4.8 0.000 0.000 0.000 0.000 init_cphi_and_sphi 2 6.0 0.000 0.000 0.000 0.000 fix_atom_control 11 3.9 0.000 0.000 0.000 0.000 mp_sync 4 7.0 0.000 0.000 0.000 0.000 setup_velocities 1 3.0 0.000 0.000 0.000 0.000 qs_scf_ensure_mos 11 5.9 0.000 0.000 0.000 0.000 mp_sum_partial_im 11 12.9 0.000 0.000 0.000 0.000 distribute_molecules_1d 1 3.0 0.000 0.000 0.000 0.000 initialize_velocities 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 cp_fm_scale 10 9.0 0.000 0.000 0.000 0.000 distribute_molecules_2d 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 connectivity_control_check_ele 1 4.0 0.000 0.000 0.000 0.000 calculate_ecore_self 22 5.9 0.000 0.000 0.000 0.000 create_destination_list 11 11.9 0.000 0.000 0.000 0.000 cp_fm_redistribute_start 50 14.0 0.000 0.000 0.000 0.000 topology_coordinate_pack 1 3.0 0.000 0.000 0.000 0.000 ------------------------------------------------------------------------------- The number of warnings for this run is : 3 ------------------------------------------------------------------------------- SIRIUS 7.0.2, git hash: https://api.github.com/repos/electronic-structure/SIRIUS/git/ref/tags/v7.0.2 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: -550.50556087858945 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.008 0.010 115.013 115.014 qs_mol_dyn_low 1 2.0 0.004 0.004 114.877 114.880 qs_forces 11 3.9 0.001 0.001 114.822 114.822 qs_energies 11 4.9 0.001 0.001 105.669 105.669 scf_env_do_scf 11 5.9 0.001 0.001 96.155 96.155 scf_env_do_scf_inner_loop 105 6.5 0.006 0.012 86.994 86.994 velocity_verlet 10 3.0 0.001 0.001 68.821 68.832 qs_rho_update_rho 116 7.6 0.001 0.001 48.269 48.270 calculate_rho_elec 116 8.6 0.232 0.233 48.268 48.269 rebuild_ks_matrix 116 8.3 0.001 0.001 48.142 48.144 qs_ks_build_kohn_sham_matrix 116 9.3 0.017 0.017 48.142 48.143 sum_up_and_integrate 116 10.3 0.049 0.051 42.614 44.018 integrate_v_rspace 116 11.3 0.071 0.072 42.565 43.969 grid_collocate_task_list 116 9.6 42.537 43.918 42.537 43.918 qs_ks_update_qs_env 116 7.6 0.001 0.001 42.526 42.529 grid_integrate_task_list 116 12.3 39.951 41.355 39.951 41.355 dbcsr_multiply_generic 2150 12.4 0.098 0.100 7.351 9.637 init_scf_loop 11 6.9 0.000 0.000 9.147 9.147 density_rs2pw 116 9.6 0.006 0.006 5.460 7.710 init_scf_run 11 5.9 0.000 0.001 6.258 6.258 scf_env_initial_rho_setup 11 6.9 0.000 0.000 6.258 6.258 pw_transfer 1403 11.6 0.084 0.085 6.108 6.125 fft_wrap_pw1pw2 1171 12.6 0.009 0.010 5.909 5.925 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 5.735 5.735 wfi_extrapolate 11 7.9 0.001 0.001 5.684 5.684 rs_pw_transfer 950 11.9 0.013 0.013 3.365 5.631 qs_scf_new_mos 105 7.5 0.001 0.001 5.304 5.309 qs_scf_loop_do_ot 105 8.5 0.001 0.001 5.304 5.308 mp_waitall_1 71650 16.7 3.006 5.230 3.006 5.230 fft_wrap_pw1pw2_140 475 13.2 0.407 0.413 5.148 5.195 ot_scf_mini 105 9.5 0.002 0.003 4.883 4.885 rs_pw_transfer_RS2PW_140 127 11.5 0.500 0.512 2.273 4.539 prepare_preconditioner 11 7.9 0.000 0.000 4.521 4.524 make_preconditioner 11 8.9 0.000 0.000 4.521 4.524 make_full_inverse_cholesky 11 9.9 0.000 0.000 4.351 4.388 fft3d_ps 1171 14.6 2.745 2.822 4.318 4.335 mp_sum_l 10550 13.2 1.669 3.947 1.669 3.947 cp_fm_cholesky_invert 11 10.9 3.848 3.854 3.848 3.854 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.366 3.403 multiply_cannon 2150 13.4 0.178 0.183 2.736 3.060 ot_mini 105 10.5 0.001 0.001 2.882 2.883 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 2.711 2.711 potential_pw2rs 116 12.3 0.013 0.013 2.543 2.545 make_m2s 4300 13.4 0.047 0.048 2.164 2.323 multiply_cannon_loop 2150 14.4 0.042 0.043 2.182 2.186 build_core_ppl_forces 11 5.9 1.770 1.833 1.770 1.833 multiply_cannon_multrec 4300 15.4 1.762 1.803 1.775 1.815 qs_ot_get_derivative 105 11.5 0.001 0.001 1.805 1.809 make_images 4300 14.4 0.323 0.355 1.634 1.785 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 1.614 1.635 cp_gemm 81 9.0 0.000 0.000 1.591 1.593 cp_gemm_fm_gemm 81 10.0 0.000 0.000 1.591 1.593 cp_fm_gemm 81 11.0 1.591 1.592 1.591 1.592 mp_alltoall_z22v 1171 16.6 0.982 1.101 0.982 1.101 ot_diis_step 105 11.5 0.004 0.004 1.069 1.069 build_core_ppl 11 7.9 0.987 1.014 0.987 1.014 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.981 0.996 make_images_data 4300 15.4 0.044 0.046 0.759 0.969 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 0.953 0.956 apply_single 116 13.6 0.000 0.001 0.953 0.956 hybrid_alltoall_any 4453 16.3 0.157 0.314 0.679 0.875 qs_ot_get_p 116 10.4 0.001 0.001 0.861 0.866 qs_vxc_create 116 10.3 0.002 0.002 0.844 0.850 xc_vxc_pw_create 116 11.3 0.181 0.181 0.842 0.848 x_to_yz 580 16.1 0.324 0.331 0.815 0.838 yz_to_x 591 15.1 0.254 0.259 0.746 0.836 build_kinetic_matrix_low 22 6.9 0.776 0.778 0.797 0.800 build_overlap_matrix_low 22 6.9 0.758 0.765 0.777 0.784 qs_create_task_list 11 7.9 0.000 0.000 0.707 0.720 generate_qs_task_list 11 8.9 0.515 0.523 0.707 0.720 rs_pw_transfer_PW2RS_140 127 13.9 0.459 0.465 0.712 0.715 pw_poisson_solve 116 10.3 0.224 0.226 0.699 0.699 pw_gather_p 591 14.1 0.651 0.671 0.651 0.671 qs_ot_get_derivative_diag 49 12.0 0.001 0.002 0.647 0.649 xc_rho_set_and_dset_create 116 12.3 0.006 0.006 0.608 0.616 fft_wrap_pw1pw2_50 232 14.0 0.039 0.040 0.573 0.589 xc_functional_eval 116 13.3 0.570 0.578 0.570 0.578 mp_allgather_i34 2150 14.4 0.212 0.542 0.212 0.542 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.538 0.539 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.519 0.520 calculate_w_matrix_ot 11 6.9 0.001 0.001 0.519 0.520 build_core_ppnl_forces 11 5.9 0.461 0.486 0.461 0.486 calculate_dm_sparse 116 9.5 0.001 0.001 0.481 0.484 dbcsr_complete_redistribute 329 12.2 0.209 0.211 0.454 0.482 pw_scatter_p 580 15.2 0.469 0.476 0.469 0.476 dbcsr_make_dense_low 5450 15.5 0.032 0.033 0.462 0.473 make_dense_data 5450 16.5 0.359 0.365 0.417 0.427 dbcsr_make_images_dense 3718 14.7 0.021 0.021 0.406 0.416 qs_ot_p2m_diag 50 11.0 0.017 0.018 0.380 0.382 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.377 0.379 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.367 0.371 make_basis_sm 11 9.8 0.000 0.000 0.354 0.355 pw_integral_ab 116 11.3 0.319 0.321 0.339 0.345 copy_dbcsr_to_fm 153 11.3 0.003 0.003 0.330 0.335 reorthogonalize_vectors 10 9.0 0.000 0.000 0.320 0.321 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.276 0.304 dbcsr_finalize 4839 13.7 0.047 0.050 0.297 0.302 calculate_rho_core 11 7.9 0.036 0.036 0.262 0.294 mp_sum_d 4052 12.0 0.251 0.293 0.251 0.293 multiply_cannon_metrocomm1 4300 15.4 0.009 0.010 0.251 0.287 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.283 0.284 pw_copy 928 12.7 0.280 0.282 0.280 0.282 cp_dbcsr_syevd 50 12.0 0.004 0.004 0.265 0.266 make_images_pack 4300 15.4 0.221 0.247 0.232 0.258 dbcsr_create_new 24197 14.8 0.150 0.155 0.233 0.240 cp_fm_diag_elpa 50 13.0 0.000 0.000 0.231 0.231 cp_fm_diag_elpa_base 50 14.0 0.224 0.226 0.231 0.231 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.226 0.228 dbcsr_merge_all 4231 14.9 0.089 0.093 0.225 0.227 make_images_sizes 4300 15.4 0.005 0.005 0.150 0.226 dbcsr_dot_sd 1166 11.9 0.176 0.178 0.215 0.226 mp_alltoall_i44 4300 16.4 0.145 0.222 0.145 0.222 arnoldi_extremal 116 11.4 0.001 0.001 0.192 0.196 arnoldi_normal_ev 116 12.4 0.002 0.002 0.191 0.195 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.163 0.191 cp_fm_cholesky_decompose 22 10.9 0.165 0.173 0.165 0.173 calculate_ecore_overlap 22 5.9 0.001 0.001 0.079 0.161 rs_pw_transfer_RS2PW_50 116 11.6 0.089 0.090 0.148 0.154 pw_axpy 580 10.6 0.149 0.151 0.149 0.151 dbcsr_add_d 1679 12.8 0.002 0.002 0.144 0.149 dbcsr_add_anytype 1679 13.8 0.047 0.050 0.142 0.147 dbcsr_make_dense 1732 13.9 0.007 0.008 0.143 0.146 fft_wrap_pw1pw2_20 232 14.0 0.010 0.011 0.140 0.145 dbcsr_make_undense 1732 13.9 0.099 0.102 0.141 0.144 dbcsr_copy 1998 11.9 0.062 0.062 0.141 0.143 cp_fm_upper_to_full 72 14.2 0.109 0.143 0.109 0.143 rs_pw_transfer_PW2RS_50 116 14.3 0.084 0.086 0.131 0.134 build_subspace 116 13.4 0.007 0.007 0.133 0.133 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 0.126 0.128 ot_scf_init 11 7.9 0.001 0.001 0.118 0.122 dbcsr_matrix_vector_mult 1666 14.0 0.013 0.014 0.118 0.120 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.118 0.119 calculate_ptrace_kp 232 9.3 0.001 0.001 0.118 0.119 build_core_ppnl 11 7.9 0.105 0.114 0.105 0.114 distribute_tasks 11 9.9 0.103 0.106 0.103 0.106 dbcsr_special_finalize 4300 15.4 0.010 0.011 0.102 0.103 mp_alltoall_i22 621 13.8 0.072 0.096 0.072 0.096 mp_alltoall_d11v 1863 14.0 0.094 0.096 0.094 0.096 multiply_cannon_metrocomm3 4300 15.4 0.008 0.008 0.083 0.094 dbcsr_iterator_start 31025 15.8 0.075 0.078 0.089 0.093 quick_finalize 4592 16.4 0.037 0.038 0.091 0.093 grid_create_task_list 11 9.9 0.089 0.092 0.089 0.092 qs_init_subsys 1 2.0 0.001 0.001 0.089 0.089 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.085 0.088 qs_env_setup 1 3.0 0.000 0.000 0.087 0.088 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.087 0.088 pw_env_rebuild 1 5.0 0.000 0.000 0.087 0.087 calculate_first_density_matrix 1 7.0 0.000 0.000 0.085 0.085 dbcsr_make_untransposed_blocks 2581 13.3 0.072 0.073 0.082 0.082 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.052 0.053 0.080 0.081 integrate_v_core_rspace 11 7.9 0.020 0.020 0.080 0.081 pw_grid_setup 4 6.0 0.000 0.000 0.080 0.080 pw_grid_setup_internal 4 7.0 0.001 0.001 0.080 0.080 dbcsr_desymmetrize_deep 153 12.3 0.038 0.039 0.074 0.077 dbcsr_sort_indices 10595 16.4 0.074 0.077 0.074 0.077 dbcsr_make_index_exist 24197 15.8 0.070 0.073 0.070 0.073 dbcsr_data_copy_aa2 2400 15.2 0.070 0.071 0.070 0.071 dbcsr_destroy 23194 14.0 0.035 0.036 0.066 0.069 dbcsr_data_release 134406 16.0 0.065 0.068 0.065 0.068 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.066 0.067 dbcsr_iterator_stop 31025 15.8 0.054 0.057 0.061 0.065 pw_grid_sort 4 8.0 0.043 0.043 0.061 0.061 dbcsr_copy_into_existing 22 7.9 0.059 0.061 0.059 0.061 dbcsr_new_transposed 933 13.3 0.011 0.012 0.054 0.057 pw_zero 116 10.6 0.050 0.056 0.050 0.056 setup_rec_index_2d 4300 14.4 0.052 0.053 0.052 0.053 setup_buffer_matrices 4300 14.4 0.010 0.011 0.046 0.049 dbcsr_mm_multrec_init 2150 14.4 0.003 0.003 0.048 0.049 md_write_output 11 3.9 0.009 0.036 0.013 0.049 dbcsr_add_wm_from_matrix 431 12.9 0.011 0.012 0.047 0.048 md_output 10 3.0 0.000 0.000 0.013 0.047 mp_sum_dm 460 4.9 0.036 0.047 0.036 0.047 dbcsr_data_new 74042 15.5 0.045 0.046 0.045 0.046 dbcsr_mm_csr_init 2150 15.4 0.032 0.033 0.044 0.046 update_particle_set 20 4.0 0.000 0.000 0.033 0.044 dbcsr_set 4138 14.9 0.004 0.005 0.041 0.041 tree_to_linear_d 461 15.4 0.040 0.041 0.040 0.041 fft_wrap_pw1pw2_10 232 14.0 0.004 0.004 0.039 0.040 dbcsr_reserve_blocks 728 14.3 0.033 0.034 0.039 0.040 dbcsr_zero 4236 15.8 0.037 0.037 0.037 0.037 build_neighbor_lists_sab_all 11 7.9 0.035 0.035 0.035 0.035 dbcsr_fill_wm_from_matrix 431 13.9 0.033 0.034 0.034 0.035 dbcsr_col_vec_to_rep_row 1666 15.0 0.008 0.009 0.030 0.035 copy_fm_to_dbcsr_bc 176 12.2 0.018 0.019 0.033 0.034 rs_pw_transfer_RS2PW_20 116 11.6 0.020 0.021 0.033 0.034 rs_pw_transfer_PW2RS_20 116 14.3 0.021 0.021 0.033 0.034 dbcsr_make_dists_dense 1859 13.7 0.025 0.026 0.030 0.031 arnoldi_init 116 13.4 0.002 0.002 0.024 0.030 create_qs_kind_set 1 2.0 0.000 0.000 0.028 0.028 read_qs_kind 2 3.0 0.013 0.013 0.028 0.028 mp_isend_dv 8578 16.8 0.021 0.028 0.021 0.028 mp_sum_dv 6489 15.2 0.025 0.028 0.025 0.028 dbcsr_matrix_vector_mult_local 1666 15.0 0.023 0.023 0.027 0.028 cp_fm_create 225 11.7 0.021 0.026 0.021 0.026 dbcsr_make_index_list 4300 14.4 0.025 0.026 0.025 0.026 build_neighbor_lists_sab_orb 11 7.9 0.024 0.024 0.024 0.024 dbcsr_redistribute 139 14.6 0.006 0.007 0.020 0.024 dbcsr_work_create 8823 14.7 0.015 0.016 0.022 0.023 dbcsr_work_destroy_all 8823 15.7 0.014 0.015 0.021 0.022 mp_bcast_b 1781 13.7 0.013 0.022 0.013 0.022 copy_dbcsr_to_fm_bc 153 12.3 0.021 0.021 0.021 0.022 merge_index 4231 15.9 0.020 0.021 0.020 0.021 sort_shells 4 9.0 0.018 0.018 0.018 0.018 multiply_cannon_metrocomm2 2150 15.4 0.007 0.008 0.018 0.018 dbcsr_switch_data_area 13404 16.2 0.012 0.013 0.017 0.018 dbcsr_cholesky_invert 11 12.9 0.010 0.010 0.018 0.018 pw_scale 116 10.3 0.016 0.017 0.016 0.017 compute_evals 116 13.4 0.016 0.017 0.016 0.017 multiply_cannon_metrocomm4 2150 15.4 0.006 0.006 0.015 0.015 parser_read_line 2807 4.0 0.001 0.001 0.015 0.015 build_neighbor_lists_sac_ppl 11 7.9 0.015 0.015 0.015 0.015 dbcsr_iterator_seek 31025 16.8 0.014 0.015 0.014 0.015 create_fast_row_vec_access 1666 15.0 0.002 0.002 0.014 0.015 mp_isend_iv 12856 16.4 0.012 0.015 0.012 0.015 pw_grid_assign 4 8.0 0.014 0.014 0.014 0.015 parser_read_line_low 5 5.0 0.006 0.010 0.014 0.014 dbcsr_distribution_new 11787 14.0 0.014 0.014 0.014 0.014 dbcsr_reserve_all_blocks 640 14.1 0.002 0.002 0.013 0.014 multiply_cannon_multrec_finali 2150 16.4 0.003 0.003 0.013 0.014 mp_isendrecv_dv 2850 13.9 0.012 0.014 0.012 0.014 create_fast_col_vec_access 1666 15.0 0.002 0.002 0.013 0.013 mp_sum_b 3751 13.7 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 write_trajectory 44 4.9 0.001 0.001 0.004 0.013 external_control 115 7.1 0.000 0.001 0.008 0.013 rs_grid_zero 11 8.9 0.012 0.012 0.012 0.012 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.012 0.012 qs_rho_rebuild 11 8.9 0.000 0.000 0.012 0.012 create_fast_col_vec_access_d 1666 16.0 0.008 0.008 0.012 0.012 mp_irecv_iv 12856 16.4 0.007 0.012 0.007 0.012 cp_dbcsr_cholesky_decompose 11 12.9 0.004 0.004 0.011 0.011 rs_pw_transfer_PW2RS_10 116 14.3 0.007 0.007 0.011 0.011 build_neighbor_lists_sap_ppnl 11 7.9 0.009 0.011 0.009 0.011 write_particle_coordinates 11 5.9 0.003 0.011 0.003 0.011 rs_pw_transfer_RS2PW_10 116 11.6 0.007 0.007 0.011 0.011 dbcsr_mm_multrec_finalize 2150 17.4 0.009 0.009 0.010 0.010 broadcast_input_information 5 6.0 0.000 0.000 0.008 0.010 fill_hash_tables 2150 16.4 0.009 0.009 0.009 0.009 Gram_Schmidt_ortho_d 1550 14.0 0.003 0.004 0.008 0.009 mp_bcast_dv 1666 16.0 0.005 0.009 0.005 0.009 dbcsr_scale_by_vector_anytype 205 11.2 0.008 0.008 0.009 0.009 mp_alltoall_i11v 1557 13.9 0.007 0.008 0.007 0.008 dbcsr_make_index_local_row 4300 14.4 0.006 0.008 0.006 0.008 mp_sum_iv 262 11.4 0.007 0.008 0.007 0.008 dbcsr_scale_anytype 1901 14.8 0.005 0.005 0.007 0.008 cp_fm_triangular_multiply 11 10.8 0.007 0.008 0.007 0.008 dbcsr_scale_d 222 13.5 0.000 0.000 0.006 0.008 cp_fm_init_random 1 8.0 0.006 0.007 0.006 0.007 mp_bcast_i 105 3.0 0.005 0.007 0.005 0.007 make_full_kinetic 11 9.9 0.000 0.000 0.007 0.007 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.006 0.007 mp_cart_create 158 13.2 0.006 0.007 0.006 0.007 transpose_index_local 933 14.3 0.003 0.003 0.006 0.007 dbcsr_make_dbcsr_index 10738 16.3 0.006 0.006 0.006 0.006 DGKS_ortho_d 1550 14.0 0.002 0.003 0.005 0.006 mp_irecv_dv 8836 16.8 0.004 0.005 0.004 0.005 mp_max_l 22 1.8 0.004 0.005 0.004 0.005 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.005 0.005 dbcsr_get_data_size_used 4523 15.0 0.004 0.005 0.004 0.005 get_fft_scratch 1172 15.6 0.004 0.004 0.004 0.004 mp_bcast_am 5 7.0 0.003 0.004 0.004 0.004 mp_bcast_av 543 1.0 0.002 0.002 0.004 0.004 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.004 0.004 compute_max_radius 1 6.0 0.004 0.004 0.004 0.004 dbcsr_hadamard_product 98 13.0 0.002 0.002 0.004 0.004 wfs_update 11 5.9 0.000 0.000 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 pw_poisson_rebuild 116 11.3 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 mp_max_i 415 1.6 0.003 0.003 0.003 0.003 create_replicated_col_vec_from 116 13.4 0.000 0.001 0.003 0.003 dbcsr_get_local_cols 3882 14.1 0.003 0.003 0.003 0.003 create_replicated_row_vec_from 116 13.4 0.000 0.001 0.003 0.003 mp_environ_l 1272 14.6 0.003 0.003 0.003 0.003 mp_maxloc_dv 1087 1.0 0.003 0.003 0.003 0.003 pw_pool_give_back_pw 2795 12.0 0.003 0.003 0.003 0.003 mp_comm_dup 8 6.5 0.002 0.003 0.002 0.003 write_restart 10 4.0 0.001 0.002 0.001 0.003 mp_rank_compare 1171 15.6 0.002 0.003 0.002 0.003 scf_c_write_parameters 1 3.0 0.001 0.003 0.001 0.003 mp_environ_c 1171 15.6 0.002 0.002 0.002 0.002 pw_pool_create_pw 2356 11.8 0.002 0.002 0.002 0.002 pw_grid_remap 4 8.0 0.001 0.001 0.002 0.002 topology_control 1 2.0 0.000 0.000 0.002 0.002 dbcsr_gershgorin_norm 46 11.0 0.000 0.000 0.002 0.002 scf_post_calculation_gpw 11 5.9 0.000 0.000 0.002 0.002 mp_comm_compare 1174 15.6 0.002 0.002 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 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.002 0.002 build_neighbor_lists_sab_core 11 7.9 0.002 0.002 0.002 0.002 write_mo_set_to_restart 105 7.5 0.001 0.002 0.001 0.002 write_available_results 11 6.9 0.000 0.000 0.001 0.002 cleanup_scf_loop 11 7.9 0.000 0.000 0.001 0.001 calculate_atom 2 9.0 0.000 0.000 0.001 0.001 calculate_atom_restricted 2 10.0 0.001 0.001 0.001 0.001 dbcsr_get_global_row_map 2150 13.4 0.001 0.001 0.001 0.001 mp_bcast_iv 33 3.7 0.001 0.001 0.001 0.001 dbcsr_mm_sched_finalize 2150 18.4 0.001 0.001 0.001 0.001 cp_fm_to_fm_matrix 21 7.9 0.001 0.001 0.001 0.001 scf_env_release 3 4.0 0.000 0.000 0.000 0.001 destroy_preconditioner 1 3.0 0.000 0.000 0.000 0.001 mp_bcast_im 117 14.3 0.001 0.001 0.001 0.001 connectivity_control 1 3.0 0.000 0.000 0.001 0.001 dbcsr_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 mp_sum_im3 4 9.0 0.001 0.001 0.001 0.001 mp_comm_free 474 12.9 0.001 0.001 0.001 0.001 write_mo_free_results 11 7.9 0.001 0.001 0.001 0.001 ot_scf_read_input 11 7.9 0.000 0.000 0.001 0.001 release_fast_vec_access 3332 15.0 0.001 0.001 0.001 0.001 topology_generate_bond 1 4.0 0.000 0.000 0.001 0.001 grid_free_task_list 1 2.0 0.000 0.001 0.000 0.001 cp_fm_scale_and_add 24 9.0 0.001 0.001 0.001 0.001 qs_scf_print_scf_summary 11 7.9 0.000 0.001 0.000 0.001 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 coordinate_control 1 3.0 0.000 0.000 0.001 0.001 coordinate_control_READ_COORDI 1 4.0 0.000 0.000 0.001 0.001 update_input 1 5.0 0.000 0.000 0.001 0.001 read_atoms_input 1 5.0 0.001 0.001 0.001 0.001 update_subsys 1 6.0 0.000 0.000 0.001 0.001 dbcsr_mm_hostdrv_init 2150 17.4 0.001 0.001 0.001 0.001 qs_efield_local_operator 116 10.3 0.001 0.001 0.001 0.001 fft3d_s 1 2.0 0.000 0.000 0.000 0.001 section_coord_val_set 1 7.0 0.001 0.001 0.001 0.001 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 pw_create 373 12.8 0.000 0.001 0.000 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 0.000 0.000 0.001 restraint_control 11 3.9 0.000 0.000 0.000 0.000 qs_efield_berry_phase 116 10.3 0.000 0.000 0.000 0.000 build_neighbor_lists 1 7.0 0.000 0.000 0.000 0.000 cp_fm_release 230 11.4 0.000 0.000 0.000 0.000 pw_grid_distribute 4 8.0 0.000 0.000 0.000 0.000 set_mo_occupation_1 117 9.4 0.000 0.000 0.000 0.000 rot_ana 1 3.0 0.000 0.000 0.000 0.000 calculate_atom_vxc_lda 10 11.0 0.000 0.000 0.000 0.000 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 mp_sum_im 5 6.8 0.000 0.000 0.000 0.000 atom_int_setup 2 9.0 0.000 0.000 0.000 0.000 topology_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000 qs_scf_ensure_mos 11 5.9 0.000 0.000 0.000 0.000 cp_fm_scale 10 9.0 0.000 0.000 0.000 0.000 mp_sum_i 12 4.6 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 fix_atom_control 11 3.9 0.000 0.000 0.000 0.000 temperature_control 10 3.0 0.000 0.000 0.000 0.000 init_interaction_radii 1 3.0 0.000 0.000 0.000 0.000 cp_fm_redistribute_start 50 14.0 0.000 0.000 0.000 0.000 create_local_fixd_list 11 4.9 0.000 0.000 0.000 0.000 mp_max_r 1 2.0 0.000 0.000 0.000 0.000 rs_grid_create_descriptor 4 6.0 0.000 0.000 0.000 0.000 qs_scf_post_ps_implicit 11 8.9 0.000 0.000 0.000 0.000 init_qs_kind_set 1 3.0 0.000 0.000 0.000 0.000 topology_connectivity_pack_2 1 4.0 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_charges 11 6.9 0.000 0.000 0.000 0.000 create_grid_atom 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 ------------------------------------------------------------------------------- The number of warnings for this run is : 2 ------------------------------------------------------------------------------- SIRIUS 7.0.2, git hash: https://api.github.com/repos/electronic-structure/SIRIUS/git/ref/tags/v7.0.2 Running env OMP_NUM_THREADS=4 mpiexec -np 2 ../../exe/local/cp2k.psmp -i H2O-32.inp -o H2O-32-psmp-2x4.out Final total energy: -550.50556087860866 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.012 114.979 114.979 qs_mol_dyn_low 1 2.0 0.004 0.004 114.750 114.752 qs_forces 11 3.9 0.001 0.001 114.700 114.700 qs_energies 11 4.9 0.001 0.001 105.029 105.029 scf_env_do_scf 11 5.9 0.001 0.001 94.420 94.420 scf_env_do_scf_inner_loop 105 6.5 0.008 0.012 85.116 85.116 velocity_verlet 10 3.0 0.001 0.001 69.350 69.368 qs_rho_update_rho 116 7.6 0.001 0.001 47.445 47.445 calculate_rho_elec 116 8.6 0.411 0.412 47.444 47.445 rebuild_ks_matrix 116 8.3 0.001 0.001 46.560 46.561 qs_ks_build_kohn_sham_matrix 116 9.3 0.018 0.018 46.560 46.560 grid_collocate_task_list 116 9.6 42.417 42.810 42.417 42.810 sum_up_and_integrate 116 10.3 0.090 0.091 41.459 41.821 integrate_v_rspace 116 11.3 0.079 0.079 41.369 41.732 qs_ks_update_qs_env 116 7.6 0.001 0.001 41.177 41.177 grid_integrate_task_list 116 12.3 38.679 39.042 38.679 39.042 init_scf_loop 11 6.9 0.000 0.000 9.281 9.281 pw_transfer 1403 11.6 0.092 0.092 6.554 6.555 dbcsr_multiply_generic 2150 12.4 0.102 0.104 6.032 6.396 fft_wrap_pw1pw2 1171 12.6 0.010 0.011 6.345 6.347 init_scf_run 11 5.9 0.000 0.001 6.211 6.211 scf_env_initial_rho_setup 11 6.9 0.000 0.000 6.211 6.211 wfi_extrapolate 11 7.9 0.001 0.001 5.650 5.650 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 5.605 5.605 fft_wrap_pw1pw2_140 475 13.2 0.420 0.420 5.566 5.566 qs_scf_new_mos 105 7.5 0.001 0.001 5.352 5.352 qs_scf_loop_do_ot 105 8.5 0.001 0.001 5.351 5.351 density_rs2pw 116 9.6 0.007 0.007 4.601 4.997 ot_scf_mini 105 9.5 0.003 0.003 4.883 4.884 prepare_preconditioner 11 7.9 0.000 0.000 4.801 4.806 make_preconditioner 11 8.9 0.000 0.000 4.801 4.806 make_full_inverse_cholesky 11 9.9 0.000 0.000 4.577 4.622 fft3d_ps 1171 14.6 2.826 2.871 4.578 4.579 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 4.041 4.053 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 3.835 3.835 cp_fm_cholesky_invert 11 10.9 3.749 3.749 3.749 3.749 ot_mini 105 10.5 0.001 0.001 2.811 2.814 make_m2s 4300 13.4 0.049 0.051 2.640 2.644 rs_pw_transfer 950 11.9 0.013 0.013 2.235 2.618 potential_pw2rs 116 12.3 0.022 0.022 2.611 2.613 build_core_ppl_forces 11 5.9 2.061 2.063 2.061 2.063 multiply_cannon 2150 13.4 0.186 0.188 2.036 2.037 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 1.914 1.922 make_images 4300 14.4 0.435 0.437 1.850 1.856 qs_ot_get_derivative 105 11.5 0.001 0.001 1.817 1.819 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.760 1.774 multiply_cannon_loop 2150 14.4 0.038 0.039 1.592 1.599 rs_pw_transfer_RS2PW_140 127 11.5 0.593 0.610 1.201 1.596 cp_gemm 81 9.0 0.000 0.000 1.568 1.571 cp_gemm_fm_gemm 81 10.0 0.000 0.000 1.567 1.571 cp_fm_gemm 81 11.0 1.567 1.570 1.567 1.570 mp_waitall_1 61150 16.8 1.189 1.551 1.189 1.551 multiply_cannon_multrec 4300 15.4 1.494 1.502 1.505 1.514 qs_create_task_list 11 7.9 0.000 0.000 1.435 1.439 generate_qs_task_list 11 8.9 1.030 1.036 1.435 1.439 mp_alltoall_z22v 1171 16.6 1.329 1.373 1.329 1.373 pw_poisson_solve 116 10.3 0.400 0.403 1.160 1.160 build_core_ppl 11 7.9 1.106 1.108 1.106 1.108 qs_vxc_create 116 10.3 0.002 0.002 1.035 1.037 xc_vxc_pw_create 116 11.3 0.358 0.358 1.033 1.035 build_kinetic_matrix_low 22 6.9 0.952 0.959 0.991 0.998 ot_diis_step 105 11.5 0.004 0.004 0.990 0.990 build_overlap_matrix_low 22 6.9 0.934 0.937 0.971 0.974 qs_ot_get_p 116 10.4 0.001 0.001 0.953 0.954 x_to_yz 580 16.1 0.207 0.208 0.901 0.909 yz_to_x 591 15.1 0.201 0.202 0.837 0.891 mp_sum_l 10550 13.2 0.466 0.810 0.466 0.810 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 0.794 0.796 apply_single 116 13.6 0.000 0.000 0.794 0.796 pw_gather_p 591 14.1 0.762 0.767 0.762 0.767 dbcsr_complete_redistribute 329 12.2 0.351 0.361 0.705 0.753 make_images_data 4300 15.4 0.044 0.045 0.728 0.729 dbcsr_make_dense_low 7309 15.5 0.041 0.042 0.699 0.706 hybrid_alltoall_any 4453 16.3 0.386 0.388 0.682 0.684 rs_pw_transfer_PW2RS_140 127 13.9 0.468 0.468 0.662 0.662 xc_rho_set_and_dset_create 116 12.3 0.006 0.006 0.658 0.660 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 0.654 0.654 make_dense_data 7309 16.5 0.527 0.557 0.642 0.647 dbcsr_make_images_dense 3718 14.7 0.025 0.026 0.638 0.644 pw_integral_ab 116 11.3 0.604 0.604 0.619 0.621 xc_functional_eval 116 13.3 0.616 0.619 0.616 0.619 fft_wrap_pw1pw2_50 232 14.0 0.042 0.042 0.588 0.588 build_core_ppnl_forces 11 5.9 0.547 0.555 0.547 0.555 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.550 0.551 calculate_dm_sparse 116 9.5 0.001 0.001 0.539 0.541 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.529 0.529 calculate_w_matrix_ot 11 6.9 0.001 0.001 0.529 0.529 pw_scatter_p 580 15.2 0.517 0.520 0.517 0.520 copy_dbcsr_to_fm 153 11.3 0.003 0.003 0.500 0.500 qs_ot_p2m_diag 50 11.0 0.027 0.028 0.462 0.462 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.389 0.437 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.421 0.423 dbcsr_finalize 4839 13.7 0.048 0.048 0.381 0.389 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.380 0.380 dbcsr_dot_sd 1166 11.9 0.341 0.341 0.366 0.372 dbcsr_special_finalize 6450 15.4 0.017 0.017 0.361 0.367 make_basis_sm 11 9.8 0.000 0.000 0.359 0.360 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.346 0.346 cp_dbcsr_syevd 50 12.0 0.004 0.004 0.329 0.329 reorthogonalize_vectors 10 9.0 0.000 0.000 0.322 0.322 cp_fm_upper_to_full 72 14.2 0.270 0.315 0.270 0.315 calculate_rho_core 11 7.9 0.070 0.070 0.304 0.314 dbcsr_merge_all 4231 14.9 0.103 0.105 0.294 0.301 dbcsr_create_new 30356 14.9 0.182 0.187 0.291 0.298 pw_copy 928 12.7 0.289 0.290 0.289 0.290 cp_fm_diag_elpa 50 13.0 0.000 0.000 0.286 0.286 cp_fm_diag_elpa_base 50 14.0 0.275 0.275 0.286 0.286 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.277 0.278 dbcsr_merge_single_wm 836 14.5 0.018 0.020 0.268 0.270 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.216 0.266 distribute_tasks 11 9.9 0.223 0.224 0.223 0.224 cp_fm_cholesky_decompose 22 10.9 0.221 0.222 0.221 0.222 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.220 0.222 calculate_ptrace_kp 232 9.3 0.001 0.001 0.219 0.221 dbcsr_copy 1998 11.9 0.066 0.067 0.211 0.212 arnoldi_extremal 116 11.4 0.001 0.001 0.187 0.187 arnoldi_normal_ev 116 12.4 0.002 0.002 0.186 0.186 qs_init_subsys 1 2.0 0.001 0.001 0.183 0.183 grid_create_task_list 11 9.9 0.182 0.182 0.182 0.182 qs_env_setup 1 3.0 0.000 0.000 0.180 0.181 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.180 0.181 pw_env_rebuild 1 5.0 0.000 0.000 0.180 0.181 dbcsr_sort_data 836 15.5 0.180 0.181 0.180 0.181 dbcsr_make_undense 1732 13.9 0.129 0.133 0.174 0.176 dbcsr_make_dense 1732 13.9 0.007 0.007 0.171 0.175 pw_grid_setup 4 6.0 0.000 0.000 0.174 0.174 pw_grid_setup_internal 4 7.0 0.002 0.002 0.174 0.174 rs_pw_transfer_RS2PW_50 116 11.6 0.112 0.113 0.161 0.171 make_images_pack 4300 15.4 0.156 0.158 0.167 0.169 dbcsr_add_d 1679 12.8 0.002 0.002 0.160 0.164 dbcsr_add_anytype 1679 13.8 0.055 0.057 0.158 0.162 mp_alltoall_d11v 1863 14.0 0.147 0.157 0.147 0.157 pw_axpy 580 10.6 0.156 0.156 0.156 0.156 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.153 0.154 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 0.152 0.154 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.097 0.098 0.149 0.151 fft_wrap_pw1pw2_20 232 14.0 0.011 0.011 0.144 0.145 dbcsr_sort_indices 12734 16.5 0.140 0.142 0.140 0.142 pw_grid_sort 4 8.0 0.101 0.102 0.138 0.140 build_subspace 116 13.4 0.007 0.007 0.135 0.136 dbcsr_iterator_stop 32884 15.9 0.097 0.127 0.105 0.134 mp_sum_d 4052 12.0 0.113 0.128 0.113 0.128 dbcsr_copy_into_existing 22 7.9 0.125 0.125 0.125 0.126 dbcsr_matrix_vector_mult 1666 14.0 0.013 0.014 0.119 0.119 rs_pw_transfer_PW2RS_50 116 14.3 0.088 0.088 0.116 0.116 ot_scf_init 11 7.9 0.001 0.001 0.110 0.115 build_core_ppnl 11 7.9 0.112 0.113 0.112 0.113 dbcsr_iterator_start 32884 15.9 0.092 0.094 0.106 0.108 mp_alltoall_i22 621 13.8 0.064 0.103 0.064 0.103 calculate_first_density_matrix 1 7.0 0.000 0.000 0.101 0.101 dbcsr_data_copy_aa2 1313 15.0 0.097 0.098 0.097 0.098 dbcsr_make_index_exist 30356 15.9 0.094 0.096 0.094 0.096 integrate_v_core_rspace 11 7.9 0.039 0.039 0.095 0.095 make_images_sizes 4300 15.4 0.005 0.005 0.070 0.091 dbcsr_desymmetrize_deep 153 12.3 0.037 0.038 0.090 0.091 mp_alltoall_i44 4300 16.4 0.065 0.087 0.065 0.087 dbcsr_make_untransposed_blocks 2581 13.3 0.076 0.077 0.086 0.087 build_neighbor_lists_sab_all 11 7.9 0.076 0.077 0.076 0.077 quick_finalize 5906 16.6 0.040 0.041 0.075 0.077 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.075 0.076 tree_to_linear_d 461 15.4 0.071 0.075 0.071 0.075 dbcsr_reserve_blocks 728 14.3 0.064 0.064 0.073 0.073 dbcsr_data_release 163936 16.1 0.070 0.070 0.070 0.070 setup_rec_index_2d 4300 14.4 0.069 0.069 0.069 0.069 setup_buffer_matrices 4300 14.4 0.014 0.014 0.068 0.069 dbcsr_destroy 29353 14.1 0.039 0.040 0.066 0.067 mp_allgather_i34 2150 14.4 0.053 0.064 0.053 0.064 dbcsr_new_transposed 933 13.3 0.014 0.014 0.060 0.060 dbcsr_data_new 94531 15.6 0.052 0.054 0.052 0.054 dbcsr_add_wm_from_matrix 431 12.9 0.020 0.021 0.053 0.053 dbcsr_mm_multrec_init 2150 14.4 0.003 0.003 0.048 0.049 dbcsr_make_index_list 6450 14.4 0.047 0.048 0.047 0.048 build_neighbor_lists_sab_orb 11 7.9 0.047 0.048 0.047 0.048 copy_fm_to_dbcsr_bc 176 12.2 0.021 0.022 0.046 0.047 pw_zero 116 10.6 0.046 0.047 0.046 0.047 dbcsr_set 4138 14.9 0.005 0.005 0.044 0.046 dbcsr_mm_csr_init 2150 15.4 0.032 0.033 0.045 0.045 md_write_output 11 3.9 0.019 0.037 0.022 0.042 dbcsr_zero 4236 15.8 0.040 0.042 0.040 0.042 md_output 10 3.0 0.000 0.000 0.022 0.041 mp_sum_dm 460 4.9 0.022 0.040 0.022 0.040 fft_wrap_pw1pw2_10 232 14.0 0.004 0.004 0.037 0.038 dbcsr_work_destroy_all 10973 15.8 0.025 0.025 0.037 0.038 update_particle_set 20 4.0 0.000 0.000 0.019 0.038 sort_shells 4 9.0 0.037 0.038 0.037 0.038 calculate_ecore_overlap 22 5.9 0.001 0.001 0.030 0.037 dbcsr_matrix_vector_mult_local 1666 15.0 0.033 0.033 0.037 0.037 dbcsr_work_create 10973 14.9 0.025 0.025 0.035 0.036 multiply_cannon_metrocomm1 4300 15.4 0.008 0.009 0.033 0.035 rs_pw_transfer_RS2PW_20 116 11.6 0.025 0.025 0.034 0.035 dbcsr_fill_wm_from_matrix 431 13.9 0.029 0.030 0.030 0.031 dbcsr_make_dists_dense 1859 13.7 0.025 0.025 0.030 0.031 copy_dbcsr_to_fm_bc 153 12.3 0.030 0.030 0.030 0.030 rs_pw_transfer_PW2RS_20 116 14.3 0.022 0.023 0.030 0.030 create_qs_kind_set 1 2.0 0.000 0.000 0.029 0.029 read_qs_kind 2 3.0 0.014 0.014 0.029 0.029 dbcsr_col_vec_to_rep_row 1666 15.0 0.009 0.009 0.028 0.029 pw_grid_assign 4 8.0 0.027 0.028 0.027 0.028 cp_fm_create 225 11.7 0.023 0.024 0.023 0.024 dbcsr_reserve_all_blocks 640 14.1 0.002 0.002 0.022 0.022 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.021 0.021 qs_rho_rebuild 11 8.9 0.000 0.000 0.021 0.021 dbcsr_cholesky_invert 11 12.9 0.010 0.011 0.020 0.020 dbcsr_redistribute 139 14.6 0.009 0.009 0.020 0.020 dbcsr_switch_data_area 16577 16.4 0.013 0.014 0.019 0.020 mp_sum_dv 6489 15.2 0.016 0.019 0.016 0.019 arnoldi_init 116 13.4 0.002 0.002 0.017 0.018 pw_scale 116 10.3 0.017 0.017 0.017 0.017 compute_evals 116 13.4 0.017 0.017 0.017 0.017 merge_index 4231 15.9 0.015 0.016 0.015 0.016 mp_cart_create 158 13.2 0.013 0.016 0.013 0.016 parser_read_line 2807 4.0 0.001 0.001 0.015 0.016 create_fast_row_vec_access 1666 15.0 0.002 0.002 0.015 0.015 parser_read_line_low 5 5.0 0.007 0.010 0.014 0.015 mp_irecv_iv 11758 16.4 0.015 0.015 0.015 0.015 build_neighbor_lists_sac_ppl 11 7.9 0.015 0.015 0.015 0.015 dbcsr_iterator_seek 32884 16.9 0.014 0.015 0.014 0.015 dbcsr_distribution_new 11787 14.0 0.014 0.014 0.014 0.014 multiply_cannon_metrocomm2 2150 15.4 0.008 0.008 0.014 0.014 create_fast_col_vec_access 1666 15.0 0.002 0.002 0.014 0.014 create_fast_row_vec_access_d 1666 16.0 0.009 0.010 0.013 0.014 dbcsr_scale_by_vector_anytype 205 11.2 0.013 0.013 0.013 0.013 mp_bcast_b 1781 13.7 0.007 0.012 0.007 0.012 create_fast_col_vec_access_d 1666 16.0 0.008 0.008 0.012 0.012 multiply_cannon_multrec_finali 2150 16.4 0.003 0.003 0.012 0.012 cp_fm_init_random 1 8.0 0.011 0.011 0.011 0.011 external_control 115 7.1 0.001 0.001 0.006 0.011 cp_dbcsr_cholesky_decompose 11 12.9 0.004 0.004 0.011 0.011 build_neighbor_lists_sap_ppnl 11 7.9 0.011 0.011 0.011 0.011 broadcast_input_information 5 6.0 0.000 0.000 0.007 0.011 rs_pw_transfer_RS2PW_10 116 11.6 0.007 0.007 0.010 0.010 mp_isend_iv 11758 16.4 0.010 0.010 0.010 0.010 fill_hash_tables 2150 16.4 0.010 0.010 0.010 0.010 Gram_Schmidt_ortho_d 1550 14.0 0.003 0.003 0.009 0.009 dbcsr_mm_multrec_finalize 2150 17.4 0.008 0.008 0.009 0.009 rs_pw_transfer_PW2RS_10 116 14.3 0.007 0.007 0.009 0.009 dbcsr_scale_anytype 1901 14.8 0.006 0.006 0.008 0.009 transpose_index_local 933 14.3 0.003 0.003 0.008 0.008 dbcsr_scale_d 222 13.5 0.000 0.000 0.008 0.008 dbcsr_make_index_local_row 6450 14.4 0.008 0.008 0.008 0.008 mp_alltoall_i11v 1557 13.9 0.007 0.008 0.007 0.008 dbcsr_make_dbcsr_index 12888 16.5 0.008 0.008 0.008 0.008 make_full_kinetic 11 9.9 0.000 0.000 0.007 0.007 mp_bcast_i 105 3.0 0.004 0.007 0.004 0.007 rs_grid_zero 11 8.9 0.007 0.007 0.007 0.007 mp_sum_b 3751 13.7 0.007 0.007 0.007 0.007 pw_grid_remap 4 8.0 0.002 0.002 0.005 0.007 mp_isend_dv 3202 16.6 0.007 0.007 0.007 0.007 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.007 0.007 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.006 0.006 mp_isendrecv_dv 950 13.9 0.006 0.006 0.006 0.006 mp_max_l 22 1.8 0.003 0.006 0.003 0.006 pw_poisson_rebuild 116 11.3 0.006 0.006 0.006 0.006 DGKS_ortho_d 1550 14.0 0.003 0.003 0.005 0.005 dbcsr_index_prune_deleted 5577 15.7 0.005 0.005 0.005 0.005 mp_sum_im3 4 9.0 0.002 0.005 0.002 0.005 dbcsr_hadamard_product 98 13.0 0.003 0.003 0.005 0.005 write_trajectory 44 4.9 0.001 0.001 0.003 0.005 cp_fm_triangular_multiply 11 10.8 0.005 0.005 0.005 0.005 get_fft_scratch 1172 15.6 0.004 0.004 0.004 0.004 mp_sum_iv 262 11.4 0.004 0.004 0.004 0.004 wfs_update 11 5.9 0.000 0.000 0.004 0.004 dbcsr_get_data_size_used 4523 15.0 0.004 0.004 0.004 0.004 mp_bcast_am 5 7.0 0.003 0.003 0.004 0.004 compute_max_radius 1 6.0 0.004 0.004 0.004 0.004 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.004 0.004 dbcsr_get_local_rows 3882 14.1 0.003 0.003 0.003 0.003 write_particle_coordinates 11 5.9 0.002 0.003 0.002 0.003 create_replicated_row_vec_from 116 13.4 0.000 0.000 0.003 0.003 dbcsr_mm_sched_init 2150 16.4 0.002 0.002 0.003 0.003 mp_bcast_av 544 1.0 0.001 0.001 0.003 0.003 write_restart 10 4.0 0.001 0.002 0.002 0.003 mp_environ_l 1272 14.6 0.003 0.003 0.003 0.003 mp_rank_compare 1171 15.6 0.003 0.003 0.003 0.003 mp_environ_c 1171 15.6 0.003 0.003 0.003 0.003 mp_comm_dup 8 6.5 0.001 0.003 0.001 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 mp_comm_compare 1174 15.6 0.003 0.003 0.003 0.003 scf_c_write_parameters 1 3.0 0.001 0.003 0.001 0.003 pw_pool_create_pw 2356 11.8 0.002 0.002 0.002 0.003 mp_irecv_dv 3202 16.6 0.002 0.002 0.002 0.002 create_replicated_col_vec_from 116 13.4 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 scf_post_calculation_gpw 11 5.9 0.000 0.000 0.002 0.002 mp_cart_sub 308 13.3 0.002 0.002 0.002 0.002 qs_scf_loop_print 105 7.5 0.002 0.002 0.002 0.002 cp_fm_to_fm_matrix 21 7.9 0.002 0.002 0.002 0.002 dbcsr_get_local_cols 3882 14.1 0.002 0.002 0.002 0.002 cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.002 mp_maxloc_dv 1089 1.0 0.002 0.002 0.002 0.002 write_available_results 11 6.9 0.000 0.000 0.002 0.002 mp_bcast_iv 29 3.9 0.001 0.002 0.001 0.002 dbcsr_gershgorin_norm 46 11.0 0.001 0.001 0.001 0.001 write_mo_set_to_restart 105 7.5 0.001 0.001 0.001 0.001 dbcsr_get_global_row_map 2150 13.4 0.001 0.001 0.001 0.001 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.001 0.001 connectivity_control 1 3.0 0.000 0.000 0.001 0.001 calculate_atom 2 9.0 0.000 0.000 0.001 0.001 calculate_atom_restricted 2 10.0 0.001 0.001 0.001 0.001 mp_comm_free 474 12.9 0.001 0.001 0.001 0.001 dbcsr_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 cp_fm_scale_and_add 24 9.0 0.001 0.001 0.001 0.001 write_mo_free_results 11 7.9 0.001 0.001 0.001 0.001 release_fast_vec_access 3332 15.0 0.001 0.001 0.001 0.001 dbcsr_mm_sched_finalize 2150 18.4 0.001 0.001 0.001 0.001 mp_max_i 411 1.6 0.001 0.001 0.001 0.001 qs_scf_print_scf_summary 11 7.9 0.000 0.001 0.000 0.001 ot_scf_read_input 11 7.9 0.000 0.000 0.001 0.001 topology_generate_bond 1 4.0 0.000 0.000 0.001 0.001 multiply_cannon_metrocomm3 4300 15.4 0.001 0.001 0.001 0.001 init_cube_info 4 6.0 0.001 0.001 0.001 0.001 coordinate_control 1 3.0 0.000 0.000 0.001 0.001 coordinate_control_READ_COORDI 1 4.0 0.000 0.000 0.001 0.001 ot_readwrite_input 11 8.9 0.000 0.001 0.000 0.001 read_atoms_input 1 5.0 0.001 0.001 0.001 0.001 update_input 1 5.0 0.000 0.000 0.001 0.001 qs_efield_local_operator 116 10.3 0.001 0.001 0.001 0.001 mp_bcast_dv 1666 16.0 0.001 0.001 0.001 0.001 update_subsys 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 pw_create 373 12.8 0.001 0.001 0.001 0.001 write_mo_dependent_results 11 7.9 0.000 0.000 0.001 0.001 dbcsr_mm_hostdrv_init 2150 17.4 0.001 0.001 0.001 0.001 section_coord_val_set 1 7.0 0.001 0.001 0.001 0.001 topology_generate_bond_3 1 5.0 0.000 0.000 0.001 0.001 build_fist_neighbor_lists 1 6.0 0.000 0.000 0.001 0.001 dump_info_core_hamiltonian 22 6.9 0.001 0.001 0.001 0.001 cp_fm_release 230 11.4 0.000 0.001 0.000 0.001 cp_fm_scale 10 9.0 0.000 0.001 0.000 0.001 build_neighbor_lists 1 7.0 0.000 0.000 0.000 0.000 mp_bcast_im 117 14.3 0.000 0.000 0.000 0.000 restraint_control 11 3.9 0.000 0.000 0.000 0.000 fft3d_s 1 2.0 0.000 0.000 0.000 0.000 pw_grid_distribute 4 8.0 0.000 0.000 0.000 0.000 rot_ana 1 3.0 0.000 0.000 0.000 0.000 calculate_atom_vxc_lda 10 11.0 0.000 0.000 0.000 0.000 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 topology_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000 set_mo_occupation_1 117 9.4 0.000 0.000 0.000 0.000 qs_scf_ensure_mos 11 5.9 0.000 0.000 0.000 0.000 atom_int_setup 2 9.0 0.000 0.000 0.000 0.000 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 fix_atom_control 11 3.9 0.000 0.000 0.000 0.000 qs_energies_properties 11 5.9 0.000 0.000 0.000 0.000 init_interaction_radii 1 3.0 0.000 0.000 0.000 0.000 qs_scf_post_charges 11 6.9 0.000 0.000 0.000 0.000 temperature_control 10 3.0 0.000 0.000 0.000 0.000 mp_sum_im 5 6.8 0.000 0.000 0.000 0.000 cp_fm_redistribute_start 50 14.0 0.000 0.000 0.000 0.000 atom2d_build 11 7.9 0.000 0.000 0.000 0.000 qs_scf_post_ps_implicit 11 8.9 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_2 1 4.0 0.000 0.000 0.000 0.000 setup_velocities 1 3.0 0.000 0.000 0.000 0.000 qs_scf_post_transport 11 8.9 0.000 0.000 0.000 0.000 ------------------------------------------------------------------------------- The number of warnings for this run is : 3 ------------------------------------------------------------------------------- SIRIUS 7.0.2, git hash: https://api.github.com/repos/electronic-structure/SIRIUS/git/ref/tags/v7.0.2 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: -550.50556087858115 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.016 119.100 119.100 qs_mol_dyn_low 1 2.0 0.004 0.004 118.690 118.690 qs_forces 11 3.9 0.001 0.001 118.628 118.628 qs_energies 11 4.9 0.001 0.001 108.064 108.064 scf_env_do_scf 11 5.9 0.001 0.001 95.349 95.349 scf_env_do_scf_inner_loop 105 6.5 0.013 0.013 85.028 85.028 velocity_verlet 10 3.0 0.001 0.001 72.865 72.865 rebuild_ks_matrix 116 8.3 0.001 0.001 46.784 46.784 qs_ks_build_kohn_sham_matrix 116 9.3 0.018 0.018 46.783 46.783 qs_rho_update_rho 116 7.6 0.001 0.001 46.686 46.686 calculate_rho_elec 116 8.6 0.762 0.762 46.685 46.685 grid_collocate_task_list 116 9.6 42.643 42.643 42.643 42.643 qs_ks_update_qs_env 116 7.6 0.001 0.001 41.541 41.541 sum_up_and_integrate 116 10.3 0.183 0.183 40.901 40.901 integrate_v_rspace 116 11.3 0.082 0.082 40.718 40.718 grid_integrate_task_list 116 12.3 38.606 38.606 38.606 38.606 init_scf_loop 11 6.9 0.000 0.000 10.280 10.280 init_scf_run 11 5.9 0.001 0.001 6.202 6.202 scf_env_initial_rho_setup 11 6.9 0.000 0.000 6.201 6.201 pw_transfer 1403 11.6 0.100 0.100 6.056 6.056 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 5.901 5.901 fft_wrap_pw1pw2 1171 12.6 0.011 0.011 5.824 5.824 prepare_preconditioner 11 7.9 0.000 0.000 5.747 5.747 make_preconditioner 11 8.9 0.000 0.000 5.747 5.747 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 5.671 5.671 wfi_extrapolate 11 7.9 0.001 0.001 5.670 5.670 qs_scf_new_mos 105 7.5 0.001 0.001 5.629 5.629 qs_scf_loop_do_ot 105 8.5 0.001 0.001 5.629 5.629 dbcsr_multiply_generic 2150 12.4 0.102 0.102 5.518 5.518 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.464 5.464 ot_scf_mini 105 9.5 0.003 0.003 5.172 5.172 fft_wrap_pw1pw2_140 475 13.2 0.210 0.210 5.114 5.114 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 4.890 4.890 cp_fm_cholesky_invert 11 10.9 3.683 3.683 3.683 3.683 fft3d_s 1172 14.6 3.580 3.580 3.587 3.587 density_rs2pw 116 9.6 0.006 0.006 3.281 3.281 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.252 3.252 ot_mini 105 10.5 0.001 0.001 3.028 3.028 qs_create_task_list 11 7.9 0.000 0.000 2.922 2.922 generate_qs_task_list 11 8.9 2.034 2.034 2.922 2.922 make_m2s 4300 13.4 0.044 0.044 2.469 2.469 build_core_ppl_forces 11 5.9 2.440 2.440 2.440 2.440 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 2.351 2.351 pw_poisson_solve 116 10.3 0.797 0.797 2.149 2.149 potential_pw2rs 116 12.3 0.040 0.040 2.030 2.030 multiply_cannon 2150 13.4 0.186 0.186 1.929 1.929 qs_ot_get_derivative 105 11.5 0.001 0.001 1.825 1.825 make_images 4300 14.4 0.509 0.509 1.567 1.567 multiply_cannon_loop 2150 14.4 0.020 0.020 1.542 1.542 multiply_cannon_multrec 2150 15.4 1.506 1.506 1.521 1.521 cp_gemm 81 9.0 0.000 0.000 1.506 1.506 cp_gemm_fm_gemm 81 10.0 0.000 0.000 1.506 1.506 cp_fm_gemm 81 11.0 1.506 1.506 1.506 1.506 qs_vxc_create 116 10.3 0.002 0.002 1.489 1.489 xc_vxc_pw_create 116 11.3 0.711 0.711 1.487 1.487 build_core_ppl 11 7.9 1.288 1.288 1.288 1.288 ot_diis_step 105 11.5 0.004 0.004 1.200 1.200 pw_integral_ab 116 11.3 1.197 1.197 1.197 1.197 build_kinetic_matrix_low 22 6.9 1.113 1.113 1.189 1.189 pw_scatter_s 580 15.2 1.186 1.186 1.186 1.186 build_overlap_matrix_low 22 6.9 1.095 1.095 1.173 1.173 dbcsr_complete_redistribute 329 12.2 0.633 0.633 1.137 1.137 qs_ot_get_p 116 10.4 0.001 0.001 1.065 1.065 dbcsr_make_dense_low 5450 15.5 0.047 0.047 0.915 0.915 copy_dbcsr_to_fm 153 11.3 0.003 0.003 0.897 0.897 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 0.873 0.873 apply_single 116 13.6 0.000 0.000 0.873 0.873 make_dense_data 5450 16.5 0.753 0.753 0.856 0.856 pw_gather_s 591 14.1 0.797 0.797 0.797 0.797 xc_rho_set_and_dset_create 116 12.3 0.005 0.005 0.775 0.775 cp_fm_cholesky_decompose 22 10.9 0.760 0.760 0.760 0.760 dbcsr_make_images_dense 3718 14.7 0.018 0.018 0.758 0.758 xc_functional_eval 116 13.3 0.727 0.727 0.727 0.727 dbcsr_dot_sd 1166 11.9 0.676 0.676 0.679 0.679 build_core_ppnl_forces 11 5.9 0.673 0.673 0.673 0.673 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 0.653 0.653 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.639 0.639 hybrid_alltoall_any 4453 16.3 0.501 0.501 0.604 0.604 make_images_data 4300 15.4 0.043 0.043 0.592 0.592 dbcsr_finalize 4839 13.7 0.054 0.054 0.576 0.576 qs_ot_p2m_diag 50 11.0 0.052 0.052 0.566 0.566 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.561 0.561 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.560 0.560 calculate_w_matrix_ot 11 6.9 0.002 0.002 0.560 0.560 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.548 0.548 calculate_dm_sparse 116 9.5 0.001 0.001 0.543 0.543 fft_wrap_pw1pw2_50 232 14.0 0.025 0.025 0.514 0.514 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.490 0.490 distribute_tasks 11 9.9 0.485 0.485 0.485 0.485 rs_pw_transfer 950 11.9 0.010 0.010 0.485 0.485 dbcsr_merge_all 4231 14.9 0.134 0.134 0.451 0.451 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.427 0.427 calculate_ptrace_kp 232 9.3 0.001 0.001 0.426 0.426 cp_dbcsr_syevd 50 12.0 0.004 0.004 0.410 0.410 grid_create_task_list 11 9.9 0.402 0.402 0.402 0.402 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.401 0.401 cp_fm_upper_to_full 72 14.2 0.381 0.381 0.381 0.381 dbcsr_copy 1998 11.9 0.075 0.075 0.376 0.376 make_basis_sm 11 9.8 0.000 0.000 0.365 0.365 qs_init_subsys 1 2.0 0.001 0.001 0.361 0.361 qs_env_setup 1 3.0 0.000 0.000 0.357 0.357 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.357 0.357 pw_env_rebuild 1 5.0 0.000 0.000 0.357 0.357 cp_fm_diag_elpa 50 13.0 0.000 0.000 0.353 0.353 cp_fm_diag_elpa_base 50 14.0 0.338 0.338 0.352 0.352 pw_grid_setup 4 6.0 0.000 0.000 0.352 0.352 pw_grid_setup_internal 4 7.0 0.004 0.004 0.352 0.352 reorthogonalize_vectors 10 9.0 0.000 0.000 0.334 0.334 pw_copy 928 12.7 0.327 0.327 0.327 0.327 pw_grid_sort 4 8.0 0.235 0.235 0.304 0.304 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.297 0.297 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.192 0.192 0.296 0.296 calculate_rho_core 11 7.9 0.136 0.136 0.291 0.291 dbcsr_copy_into_existing 22 7.9 0.280 0.280 0.280 0.280 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.273 0.273 mp_alltoall_d11v 1863 14.0 0.272 0.272 0.272 0.272 dbcsr_create_new 24197 14.8 0.174 0.174 0.271 0.271 dbcsr_sort_indices 10595 16.4 0.254 0.254 0.254 0.254 dbcsr_make_undense 1732 13.9 0.193 0.193 0.249 0.249 dbcsr_make_dense 1732 13.9 0.007 0.007 0.246 0.246 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.239 0.239 dbcsr_special_finalize 4300 15.4 0.009 0.009 0.236 0.236 quick_finalize 4592 16.4 0.044 0.044 0.231 0.231 dbcsr_add_d 1679 12.8 0.002 0.002 0.203 0.203 dbcsr_add_anytype 1679 13.8 0.064 0.064 0.201 0.201 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 0.198 0.198 rs_pw_transfer_PW2RS_140 127 13.9 0.193 0.193 0.193 0.193 rs_pw_transfer_RS2PW_140 127 11.5 0.192 0.192 0.192 0.192 arnoldi_extremal 116 11.4 0.001 0.001 0.190 0.190 arnoldi_normal_ev 116 12.4 0.003 0.003 0.189 0.189 dbcsr_desymmetrize_deep 153 12.3 0.074 0.074 0.183 0.183 pw_axpy 580 10.6 0.173 0.173 0.173 0.173 build_neighbor_lists_sab_all 11 7.9 0.163 0.163 0.163 0.163 dbcsr_data_copy_aa2 1313 15.0 0.162 0.162 0.162 0.162 fft_wrap_pw1pw2_20 232 14.0 0.007 0.007 0.149 0.149 dbcsr_reserve_blocks 728 14.3 0.126 0.126 0.142 0.142 dbcsr_iterator_start 31025 15.8 0.126 0.126 0.140 0.140 build_subspace 116 13.4 0.008 0.008 0.136 0.136 tree_to_linear_d 461 15.4 0.131 0.131 0.131 0.131 dbcsr_matrix_vector_mult 1666 14.0 0.014 0.014 0.129 0.129 make_images_pack 4300 15.4 0.112 0.112 0.126 0.126 build_core_ppnl 11 7.9 0.119 0.119 0.119 0.119 ot_scf_init 11 7.9 0.001 0.001 0.115 0.115 integrate_v_core_rspace 11 7.9 0.078 0.078 0.095 0.095 calculate_first_density_matrix 1 7.0 0.000 0.000 0.094 0.094 dbcsr_make_untransposed_blocks 2581 13.3 0.078 0.078 0.093 0.093 build_neighbor_lists_sab_orb 11 7.9 0.092 0.092 0.092 0.092 dbcsr_iterator_stop 31025 15.8 0.079 0.079 0.087 0.087 dbcsr_make_index_exist 24197 15.8 0.085 0.085 0.085 0.085 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.083 0.083 dbcsr_data_release 159792 16.0 0.076 0.076 0.076 0.076 setup_rec_index_2d 4300 14.4 0.070 0.070 0.070 0.070 dbcsr_new_transposed 933 13.3 0.017 0.017 0.070 0.070 sort_shells 4 9.0 0.069 0.069 0.069 0.069 copy_fm_to_dbcsr_bc 176 12.2 0.024 0.024 0.069 0.069 dbcsr_work_destroy_all 8823 15.7 0.038 0.038 0.062 0.062 dbcsr_add_wm_from_matrix 431 12.9 0.030 0.030 0.061 0.061 dbcsr_data_new 99428 15.4 0.061 0.061 0.061 0.061 dbcsr_destroy 23194 14.0 0.034 0.034 0.060 0.060 dbcsr_work_create 8823 14.7 0.041 0.041 0.059 0.059 dbcsr_mm_multrec_init 2150 14.4 0.004 0.004 0.057 0.057 dbcsr_mm_csr_init 2150 15.4 0.037 0.037 0.054 0.054 md_write_output 11 3.9 0.036 0.036 0.053 0.053 setup_buffer_matrices 4300 14.4 0.011 0.011 0.053 0.053 cp_fm_create 225 11.7 0.053 0.053 0.053 0.053 md_output 10 3.0 0.000 0.000 0.052 0.052 dbcsr_set 4138 14.9 0.004 0.004 0.052 0.052 dbcsr_zero 4236 15.8 0.048 0.048 0.048 0.048 copy_dbcsr_to_fm_bc 153 12.3 0.046 0.046 0.047 0.047 dbcsr_make_index_list 4300 14.4 0.046 0.046 0.046 0.046 pw_zero 116 10.6 0.046 0.046 0.046 0.046 dbcsr_matrix_vector_mult_local 1666 15.0 0.038 0.038 0.045 0.045 pw_grid_assign 4 8.0 0.043 0.043 0.043 0.043 dbcsr_reserve_all_blocks 640 14.1 0.002 0.002 0.041 0.041 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.039 0.039 qs_rho_rebuild 11 8.9 0.000 0.000 0.039 0.039 fft_wrap_pw1pw2_10 232 14.0 0.003 0.003 0.037 0.037 rs_pw_transfer_RS2PW_50 116 11.6 0.037 0.037 0.037 0.037 rs_pw_transfer_PW2RS_50 116 14.3 0.035 0.035 0.035 0.035 dbcsr_make_dists_dense 1859 13.7 0.027 0.027 0.032 0.032 create_qs_kind_set 1 2.0 0.000 0.000 0.030 0.030 read_qs_kind 2 3.0 0.018 0.018 0.030 0.030 dbcsr_cholesky_invert 11 12.9 0.013 0.013 0.026 0.026 dbcsr_scale_by_vector_anytype 205 11.2 0.025 0.025 0.026 0.026 mp_irecv_iv 8556 16.4 0.026 0.026 0.026 0.026 build_neighbor_lists_sac_ppl 11 7.9 0.026 0.026 0.026 0.026 dbcsr_fill_wm_from_matrix 431 13.9 0.023 0.023 0.025 0.025 dbcsr_col_vec_to_rep_row 1666 15.0 0.011 0.011 0.024 0.024 dbcsr_redistribute 139 14.6 0.013 0.013 0.021 0.021 make_images_sizes 4300 15.4 0.004 0.004 0.020 0.020 write_trajectory 44 4.9 0.001 0.001 0.017 0.017 create_fast_row_vec_access 1666 15.0 0.002 0.002 0.017 0.017 compute_evals 116 13.4 0.017 0.017 0.017 0.017 merge_index 4231 15.9 0.017 0.017 0.017 0.017 mp_waitall_1 51600 16.9 0.017 0.017 0.017 0.017 arnoldi_init 116 13.4 0.002 0.002 0.017 0.017 mp_alltoall_i44 4300 16.4 0.016 0.016 0.016 0.016 write_particle_coordinates 11 5.9 0.016 0.016 0.016 0.016 dbcsr_switch_data_area 13404 16.2 0.011 0.011 0.016 0.016 pw_scale 116 10.3 0.015 0.015 0.015 0.015 multiply_cannon_multrec_finali 2150 16.4 0.003 0.003 0.015 0.015 create_fast_row_vec_access_d 1666 16.0 0.011 0.011 0.015 0.015 create_fast_col_vec_access 1666 15.0 0.002 0.002 0.015 0.015 dbcsr_iterator_seek 31025 16.8 0.014 0.014 0.014 0.014 dbcsr_distribution_new 11787 14.0 0.014 0.014 0.014 0.014 fill_hash_tables 2150 16.4 0.014 0.014 0.014 0.014 create_fast_col_vec_access_d 1666 16.0 0.010 0.010 0.013 0.013 cp_dbcsr_cholesky_decompose 11 12.9 0.003 0.003 0.013 0.013 transpose_index_local 933 14.3 0.003 0.003 0.013 0.013 cp_fm_init_random 1 8.0 0.012 0.012 0.012 0.012 dbcsr_mm_multrec_finalize 2150 17.4 0.011 0.011 0.012 0.012 parser_read_line 2807 4.0 0.001 0.001 0.012 0.012 build_neighbor_lists_sap_ppnl 11 7.9 0.011 0.011 0.011 0.011 parser_read_line_low 5 5.0 0.011 0.011 0.011 0.011 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.011 0.011 make_full_kinetic 11 9.9 0.000 0.000 0.010 0.010 dbcsr_scale_anytype 1901 14.8 0.006 0.006 0.010 0.010 dbcsr_scale_d 222 13.5 0.000 0.000 0.009 0.009 mp_sum_l 10542 13.2 0.008 0.008 0.008 0.008 rs_pw_transfer_RS2PW_20 116 11.6 0.008 0.008 0.008 0.008 dbcsr_make_dbcsr_index 10738 16.3 0.008 0.008 0.008 0.008 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.008 0.008 rs_pw_transfer_PW2RS_20 116 14.3 0.008 0.008 0.008 0.008 mp_isend_iv 8556 16.4 0.007 0.007 0.007 0.007 dbcsr_hadamard_product 98 13.0 0.006 0.006 0.007 0.007 get_fft_scratch 1172 15.6 0.007 0.007 0.007 0.007 wfs_update 11 5.9 0.000 0.000 0.006 0.006 mp_alltoall_i11v 1557 13.9 0.006 0.006 0.006 0.006 cp_fm_triangular_multiply 11 10.8 0.005 0.005 0.005 0.005 dbcsr_get_data_size_used 4523 15.0 0.005 0.005 0.005 0.005 Gram_Schmidt_ortho_d 1550 14.0 0.004 0.004 0.005 0.005 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.005 0.005 mp_sum_d 3593 12.1 0.005 0.005 0.005 0.005 mp_allgather_i34 2150 14.4 0.004 0.004 0.004 0.004 cp_fm_to_fm_matrix 21 7.9 0.004 0.004 0.004 0.004 mp_alltoall_i22 621 13.8 0.004 0.004 0.004 0.004 compute_max_radius 1 6.0 0.004 0.004 0.004 0.004 DGKS_ortho_d 1550 14.0 0.003 0.003 0.004 0.004 dbcsr_index_prune_deleted 3718 15.7 0.004 0.004 0.004 0.004 build_neighbor_lists_sab_core 11 7.9 0.004 0.004 0.004 0.004 rs_grid_zero 11 8.9 0.003 0.003 0.003 0.003 dbcsr_make_index_local_row 4300 14.4 0.003 0.003 0.003 0.003 dbcsr_mm_sched_init 2150 16.4 0.002 0.002 0.003 0.003 create_replicated_col_vec_from 116 13.4 0.000 0.000 0.003 0.003 create_replicated_row_vec_from 116 13.4 0.000 0.000 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 mp_sum_dv 6489 15.2 0.003 0.003 0.003 0.003 dbcsr_get_local_rows 3882 14.1 0.003 0.003 0.003 0.003 pw_pool_give_back_pw 2795 12.0 0.003 0.003 0.003 0.003 pw_pool_create_pw 2356 11.8 0.002 0.002 0.003 0.003 pw_poisson_rebuild 116 11.3 0.002 0.002 0.002 0.002 scf_c_write_parameters 1 3.0 0.002 0.002 0.002 0.002 scf_post_calculation_gpw 11 5.9 0.000 0.000 0.002 0.002 dbcsr_get_local_cols 3882 14.1 0.002 0.002 0.002 0.002 mp_cart_create 158 13.2 0.002 0.002 0.002 0.002 mp_sum_b 3751 13.7 0.002 0.002 0.002 0.002 buffer_matrices_ensure_size 4300 14.4 0.002 0.002 0.002 0.002 qs_scf_loop_print 105 7.5 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 mp_cart_sub 308 13.3 0.002 0.002 0.002 0.002 calculate_ecore_overlap 22 5.9 0.001 0.001 0.002 0.002 cleanup_scf_loop 11 7.9 0.000 0.000 0.001 0.001 rs_pw_transfer_RS2PW_10 116 11.6 0.001 0.001 0.001 0.001 write_mo_set_to_restart 105 7.5 0.001 0.001 0.001 0.001 dbcsr_gershgorin_norm 46 11.0 0.001 0.001 0.001 0.001 connectivity_control 1 3.0 0.000 0.000 0.001 0.001 dbcsr_get_global_row_map 2150 13.4 0.001 0.001 0.001 0.001 release_fast_vec_access 3332 15.0 0.001 0.001 0.001 0.001 cp_fm_scale_and_add 24 9.0 0.001 0.001 0.001 0.001 mp_comm_free 470 13.0 0.001 0.001 0.001 0.001 external_control 115 7.1 0.001 0.001 0.001 0.001 cp_fm_scale 10 9.0 0.001 0.001 0.001 0.001 mp_bcast_b 1781 13.7 0.001 0.001 0.001 0.001 calculate_atom 2 9.0 0.000 0.000 0.001 0.001 write_mo_free_results 11 7.9 0.001 0.001 0.001 0.001 calculate_atom_restricted 2 10.0 0.001 0.001 0.001 0.001 topology_generate_bond 1 4.0 0.000 0.000 0.001 0.001 ot_scf_read_input 11 7.9 0.000 0.000 0.001 0.001 dbcsr_mm_sched_finalize 2150 18.4 0.001 0.001 0.001 0.001 mp_bcast_av 525 1.0 0.001 0.001 0.001 0.001 dbcsr_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 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 qs_scf_print_scf_summary 11 7.9 0.001 0.001 0.001 0.001 ot_readwrite_input 11 8.9 0.001 0.001 0.001 0.001 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 mp_bcast_dv 1666 16.0 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 update_subsys 1 6.0 0.000 0.000 0.001 0.001 pw_create 373 12.8 0.001 0.001 0.001 0.001 dbcsr_mm_hostdrv_init 2150 17.4 0.001 0.001 0.001 0.001 build_neighbor_lists 1 7.0 0.001 0.001 0.001 0.001 section_coord_val_set 1 7.0 0.001 0.001 0.001 0.001 qs_efield_local_operator 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_release 230 11.4 0.001 0.001 0.001 0.001 write_mo_dependent_results 11 7.9 0.000 0.000 0.000 0.000 qs_efield_berry_phase 116 10.3 0.000 0.000 0.000 0.000 multiply_cannon_metrocomm1 2150 15.4 0.000 0.000 0.000 0.000 rot_ana 1 3.0 0.000 0.000 0.000 0.000 restraint_control 11 3.9 0.000 0.000 0.000 0.000 mp_maxloc_dv 1053 1.0 0.000 0.000 0.000 0.000 mp_sum_iv 258 11.4 0.000 0.000 0.000 0.000 multiply_cannon_metrocomm3 2150 15.4 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 calculate_atom_vxc_lda 10 11.0 0.000 0.000 0.000 0.000 qs_scf_ensure_mos 11 5.9 0.000 0.000 0.000 0.000 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 mp_sum_dm 460 4.9 0.000 0.000 0.000 0.000 topology_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000 atom_int_setup 2 9.0 0.000 0.000 0.000 0.000 cp_fm_set_all 1 8.0 0.000 0.000 0.000 0.000 qs_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 temperature_control 10 3.0 0.000 0.000 0.000 0.000 init_interaction_radii 1 3.0 0.000 0.000 0.000 0.000 write_structure_data 12 4.8 0.000 0.000 0.000 0.000 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.000 0.000 fix_atom_control 11 3.9 0.000 0.000 0.000 0.000 setup_velocities 1 3.0 0.000 0.000 0.000 0.000 topology_connectivity_pack_2 1 4.0 0.000 0.000 0.000 0.000 calculate_ecore_self 22 5.9 0.000 0.000 0.000 0.000 pw_grid_distribute 4 8.0 0.000 0.000 0.000 0.000 create_local_fixd_list 11 4.9 0.000 0.000 0.000 0.000 atom2d_build 11 7.9 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 ------------------------------------------------------------------------------- The number of warnings for this run is : 2 ------------------------------------------------------------------------------- Running env OMP_NUM_THREADS=8 mpiexec -np 1 ../../exe/local/cp2k.ssmp -i H2O-32.inp -o H2O-32-ssmp-1x8.out Final total energy: -550.50556087858126 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.015 112.189 112.189 qs_mol_dyn_low 1 2.0 0.005 0.005 111.790 111.790 qs_forces 11 3.9 0.001 0.001 111.740 111.740 qs_energies 11 4.9 0.001 0.001 101.294 101.294 scf_env_do_scf 11 5.9 0.001 0.001 90.213 90.213 scf_env_do_scf_inner_loop 105 6.5 0.013 0.013 84.096 84.096 velocity_verlet 10 3.0 0.001 0.001 67.009 67.009 rebuild_ks_matrix 116 8.3 0.001 0.001 46.556 46.556 qs_ks_build_kohn_sham_matrix 116 9.3 0.018 0.018 46.556 46.556 qs_rho_update_rho 116 7.6 0.001 0.001 46.242 46.242 calculate_rho_elec 116 8.6 0.757 0.757 46.241 46.241 grid_collocate_task_list 116 9.6 42.261 42.261 42.261 42.261 qs_ks_update_qs_env 116 7.6 0.001 0.001 41.363 41.363 sum_up_and_integrate 116 10.3 0.182 0.182 40.793 40.793 integrate_v_rspace 116 11.3 0.081 0.081 40.611 40.611 grid_integrate_task_list 116 12.3 38.569 38.569 38.569 38.569 init_scf_loop 11 6.9 0.000 0.000 6.077 6.077 pw_transfer 1403 11.6 0.100 0.100 5.903 5.903 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 5.895 5.895 fft_wrap_pw1pw2 1171 12.6 0.010 0.010 5.678 5.678 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 5.620 5.620 qs_scf_new_mos 105 7.5 0.001 0.001 5.221 5.221 qs_scf_loop_do_ot 105 8.5 0.001 0.001 5.220 5.220 dbcsr_multiply_generic 2150 12.4 0.101 0.101 5.194 5.194 fft_wrap_pw1pw2_140 475 13.2 0.202 0.202 4.996 4.996 init_scf_run 11 5.9 0.001 0.001 4.986 4.986 scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.986 4.986 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 4.824 4.824 ot_scf_mini 105 9.5 0.002 0.002 4.773 4.773 wfi_extrapolate 11 7.9 0.001 0.001 4.475 4.475 fft3d_s 1172 14.6 3.516 3.516 3.523 3.523 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.239 3.239 density_rs2pw 116 9.6 0.006 0.006 3.223 3.223 ot_mini 105 10.5 0.001 0.001 2.919 2.919 qs_create_task_list 11 7.9 0.000 0.000 2.914 2.914 generate_qs_task_list 11 8.9 2.028 2.028 2.914 2.914 build_core_ppl_forces 11 5.9 2.385 2.385 2.385 2.385 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 2.369 2.369 make_m2s 4300 13.4 0.043 0.043 2.178 2.178 pw_poisson_solve 116 10.3 0.793 0.793 2.131 2.131 potential_pw2rs 116 12.3 0.040 0.040 1.961 1.961 multiply_cannon 2150 13.4 0.181 0.181 1.918 1.918 qs_ot_get_derivative 105 11.5 0.001 0.001 1.753 1.753 prepare_preconditioner 11 7.9 0.000 0.000 1.583 1.583 make_preconditioner 11 8.9 0.000 0.000 1.583 1.583 multiply_cannon_loop 2150 14.4 0.019 0.019 1.542 1.542 multiply_cannon_multrec 2150 15.4 1.507 1.507 1.522 1.522 qs_vxc_create 116 10.3 0.002 0.002 1.491 1.491 xc_vxc_pw_create 116 11.3 0.711 0.711 1.489 1.489 dbcsr_complete_redistribute 329 12.2 1.037 1.037 1.387 1.387 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.358 1.358 build_core_ppl 11 7.9 1.297 1.297 1.297 1.297 copy_dbcsr_to_fm 153 11.3 0.003 0.003 1.291 1.291 make_images 4300 14.4 0.500 0.500 1.248 1.248 pw_integral_ab 116 11.3 1.191 1.191 1.191 1.191 build_kinetic_matrix_low 22 6.9 1.115 1.115 1.189 1.189 ot_diis_step 105 11.5 0.004 0.004 1.164 1.164 build_overlap_matrix_low 22 6.9 1.085 1.085 1.159 1.159 pw_scatter_s 580 15.2 1.146 1.146 1.146 1.146 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 1.040 1.040 dbcsr_make_dense_low 5450 15.5 0.046 0.046 0.941 0.941 make_dense_data 5450 16.5 0.781 0.781 0.883 0.883 qs_ot_get_p 116 10.4 0.001 0.001 0.850 0.850 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 0.837 0.837 apply_single 116 13.6 0.000 0.000 0.836 0.836 dbcsr_make_images_dense 3718 14.7 0.019 0.019 0.785 0.785 xc_rho_set_and_dset_create 116 12.3 0.005 0.005 0.778 0.778 pw_gather_s 591 14.1 0.766 0.766 0.766 0.766 xc_functional_eval 116 13.3 0.731 0.731 0.731 0.731 dbcsr_dot_sd 1166 11.9 0.674 0.674 0.675 0.675 build_core_ppnl_forces 11 5.9 0.671 0.671 0.671 0.671 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 0.635 0.635 dbcsr_finalize 4839 13.7 0.054 0.054 0.584 0.584 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.530 0.530 calculate_dm_sparse 116 9.5 0.001 0.001 0.526 0.526 rs_pw_transfer 950 11.9 0.010 0.010 0.486 0.486 fft_wrap_pw1pw2_50 232 14.0 0.022 0.022 0.485 0.485 distribute_tasks 11 9.9 0.482 0.482 0.482 0.482 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.468 0.468 dbcsr_merge_all 4231 14.9 0.131 0.131 0.462 0.462 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.445 0.445 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.425 0.425 calculate_ptrace_kp 232 9.3 0.001 0.001 0.424 0.424 grid_create_task_list 11 9.9 0.403 0.403 0.403 0.403 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.387 0.387 dbcsr_copy 1998 11.9 0.074 0.074 0.387 0.387 qs_ot_p2m_diag 50 11.0 0.053 0.053 0.374 0.374 qs_init_subsys 1 2.0 0.001 0.001 0.357 0.357 qs_env_setup 1 3.0 0.000 0.000 0.353 0.353 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.352 0.352 pw_env_rebuild 1 5.0 0.000 0.000 0.352 0.352 pw_grid_setup 4 6.0 0.000 0.000 0.347 0.347 pw_grid_setup_internal 4 7.0 0.004 0.004 0.347 0.347 make_images_data 4300 15.4 0.014 0.014 0.327 0.327 mp_alltoall_d11v 4921 17.0 0.320 0.320 0.320 0.320 pw_copy 928 12.7 0.313 0.313 0.313 0.313 hybrid_alltoall_any 4453 16.3 0.006 0.006 0.304 0.304 pw_grid_sort 4 8.0 0.231 0.231 0.300 0.300 dbcsr_copy_into_existing 22 7.9 0.293 0.293 0.293 0.293 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.188 0.188 0.289 0.289 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.286 0.286 calculate_rho_core 11 7.9 0.134 0.134 0.286 0.286 dbcsr_create_new 24197 14.8 0.174 0.174 0.273 0.273 dbcsr_make_dense 1732 13.9 0.007 0.007 0.247 0.247 dbcsr_make_undense 1732 13.9 0.191 0.191 0.245 0.245 cp_dbcsr_syevd 50 12.0 0.003 0.003 0.226 0.226 dbcsr_sort_indices 10595 16.4 0.219 0.219 0.219 0.219 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.215 0.215 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.211 0.211 dbcsr_add_d 1679 12.8 0.002 0.002 0.206 0.206 dbcsr_special_finalize 4300 15.4 0.008 0.008 0.206 0.206 dbcsr_add_anytype 1679 13.8 0.064 0.064 0.205 0.205 quick_finalize 4592 16.4 0.038 0.038 0.200 0.200 rs_pw_transfer_PW2RS_140 127 13.9 0.193 0.193 0.193 0.193 rs_pw_transfer_RS2PW_140 127 11.5 0.192 0.192 0.192 0.192 arnoldi_extremal 116 11.4 0.001 0.001 0.184 0.184 arnoldi_normal_ev 116 12.4 0.003 0.003 0.183 0.183 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 0.179 0.179 cp_fm_syevd 50 13.0 0.174 0.174 0.174 0.174 cp_fm_cholesky_invert 11 10.9 0.171 0.171 0.171 0.171 pw_axpy 580 10.6 0.167 0.167 0.167 0.167 dbcsr_data_copy_aa2 1313 15.0 0.160 0.160 0.160 0.160 build_neighbor_lists_sab_all 11 7.9 0.157 0.157 0.157 0.157 fft_wrap_pw1pw2_20 232 14.0 0.007 0.007 0.151 0.151 tree_to_linear_d 461 15.4 0.148 0.148 0.148 0.148 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.147 0.147 calculate_w_matrix_ot 11 6.9 0.002 0.002 0.147 0.147 make_basis_sm 11 9.8 0.000 0.000 0.141 0.141 dbcsr_iterator_start 31025 15.8 0.127 0.127 0.140 0.140 dbcsr_reserve_blocks 728 14.3 0.123 0.123 0.137 0.137 copy_fm_to_dbcsr_bc 176 12.2 0.093 0.093 0.132 0.132 build_subspace 116 13.4 0.007 0.007 0.131 0.131 reorthogonalize_vectors 10 9.0 0.000 0.000 0.129 0.129 make_images_pack 4300 15.4 0.113 0.113 0.126 0.126 dbcsr_matrix_vector_mult 1666 14.0 0.013 0.013 0.125 0.125 build_core_ppnl 11 7.9 0.120 0.120 0.120 0.120 copy_dbcsr_to_fm_bc 153 12.3 0.117 0.117 0.118 0.118 dbcsr_desymmetrize_deep 153 12.3 0.078 0.078 0.101 0.101 ot_scf_init 11 7.9 0.001 0.001 0.096 0.096 dbcsr_make_untransposed_blocks 2581 13.3 0.080 0.080 0.095 0.095 integrate_v_core_rspace 11 7.9 0.075 0.075 0.091 0.091 cp_fm_cholesky_decompose 22 10.9 0.090 0.090 0.090 0.090 build_neighbor_lists_sab_orb 11 7.9 0.089 0.089 0.089 0.089 dbcsr_make_index_exist 24197 15.8 0.087 0.087 0.087 0.087 dbcsr_iterator_stop 31025 15.8 0.076 0.076 0.084 0.084 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.081 0.081 dbcsr_data_release 159792 16.0 0.074 0.074 0.074 0.074 calculate_first_density_matrix 1 7.0 0.000 0.000 0.074 0.074 setup_rec_index_2d 4300 14.4 0.069 0.069 0.069 0.069 sort_shells 4 9.0 0.069 0.069 0.069 0.069 dbcsr_new_transposed 933 13.3 0.017 0.017 0.068 0.068 dbcsr_data_new 99428 15.4 0.061 0.061 0.061 0.061 dbcsr_work_destroy_all 8823 15.7 0.038 0.038 0.061 0.061 dbcsr_add_wm_from_matrix 431 12.9 0.029 0.029 0.060 0.060 dbcsr_work_create 8823 14.7 0.040 0.040 0.058 0.058 dbcsr_destroy 23194 14.0 0.032 0.032 0.057 0.057 dbcsr_mm_multrec_init 2150 14.4 0.003 0.003 0.056 0.056 cp_fm_create 225 11.7 0.054 0.054 0.054 0.054 setup_buffer_matrices 4300 14.4 0.010 0.010 0.054 0.054 dbcsr_mm_csr_init 2150 15.4 0.036 0.036 0.053 0.053 dbcsr_set 4138 14.9 0.005 0.005 0.050 0.050 dbcsr_zero 4236 15.8 0.046 0.046 0.046 0.046 dbcsr_make_index_list 4300 14.4 0.046 0.046 0.046 0.046 dbcsr_matrix_vector_mult_local 1666 15.0 0.039 0.039 0.046 0.046 pw_zero 116 10.6 0.044 0.044 0.044 0.044 pw_grid_assign 4 8.0 0.043 0.043 0.043 0.043 md_write_output 11 3.9 0.036 0.036 0.040 0.040 md_output 10 3.0 0.000 0.000 0.039 0.039 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.038 0.038 qs_rho_rebuild 11 8.9 0.000 0.000 0.038 0.038 rs_pw_transfer_RS2PW_50 116 11.6 0.038 0.038 0.038 0.038 dbcsr_reserve_all_blocks 640 14.1 0.001 0.001 0.038 0.038 fft_wrap_pw1pw2_10 232 14.0 0.003 0.003 0.037 0.037 cp_fm_upper_to_full 22 12.4 0.036 0.036 0.036 0.036 rs_pw_transfer_PW2RS_50 116 14.3 0.035 0.035 0.035 0.035 dbcsr_make_dists_dense 1859 13.7 0.027 0.027 0.032 0.032 cp_gemm 81 9.0 0.000 0.000 0.026 0.026 cp_gemm_fm_gemm 81 10.0 0.000 0.000 0.026 0.026 cp_fm_gemm 81 11.0 0.026 0.026 0.026 0.026 dbcsr_scale_by_vector_anytype 205 11.2 0.025 0.025 0.026 0.026 dbcsr_fill_wm_from_matrix 431 13.9 0.024 0.024 0.026 0.026 build_neighbor_lists_sac_ppl 11 7.9 0.025 0.025 0.025 0.025 mp_alltoall_i11v 4921 16.1 0.023 0.023 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 0.013 0.013 0.023 0.023 dbcsr_col_vec_to_rep_row 1666 15.0 0.010 0.010 0.023 0.023 dbcsr_redistribute 139 14.6 0.014 0.014 0.020 0.020 merge_index 4231 15.9 0.017 0.017 0.017 0.017 compute_evals 116 13.4 0.017 0.017 0.017 0.017 create_fast_row_vec_access 1666 15.0 0.001 0.001 0.016 0.016 arnoldi_init 116 13.4 0.002 0.002 0.016 0.016 dbcsr_switch_data_area 13404 16.2 0.011 0.011 0.015 0.015 pw_scale 116 10.3 0.015 0.015 0.015 0.015 create_fast_col_vec_access 1666 15.0 0.001 0.001 0.015 0.015 dbcsr_cholesky_invert 11 12.9 0.006 0.006 0.015 0.015 multiply_cannon_multrec_finali 2150 16.4 0.003 0.003 0.014 0.014 create_fast_row_vec_access_d 1666 16.0 0.010 0.010 0.014 0.014 dbcsr_distribution_new 11787 14.0 0.014 0.014 0.014 0.014 dbcsr_iterator_seek 31025 16.8 0.014 0.014 0.014 0.014 fill_hash_tables 2150 16.4 0.014 0.014 0.014 0.014 create_fast_col_vec_access_d 1666 16.0 0.010 0.010 0.014 0.014 cp_fm_init_random 1 8.0 0.011 0.011 0.011 0.011 cp_dbcsr_cholesky_decompose 11 12.9 0.002 0.002 0.011 0.011 transpose_index_local 933 14.3 0.003 0.003 0.011 0.011 dbcsr_mm_multrec_finalize 2150 17.4 0.010 0.010 0.011 0.011 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.011 0.011 build_neighbor_lists_sap_ppnl 11 7.9 0.011 0.011 0.011 0.011 make_full_kinetic 11 9.9 0.000 0.000 0.010 0.010 parser_read_line 2807 4.0 0.001 0.001 0.010 0.010 dbcsr_scale_anytype 1901 14.8 0.006 0.006 0.010 0.010 dbcsr_scale_d 222 13.5 0.000 0.000 0.009 0.009 parser_read_line_low 5 5.0 0.009 0.009 0.009 0.009 rs_pw_transfer_RS2PW_20 116 11.6 0.008 0.008 0.008 0.008 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.008 0.008 dbcsr_make_dbcsr_index 10738 16.3 0.007 0.007 0.007 0.007 rs_pw_transfer_PW2RS_20 116 14.3 0.007 0.007 0.007 0.007 dbcsr_hadamard_product 98 13.0 0.006 0.006 0.007 0.007 get_fft_scratch 1172 15.6 0.007 0.007 0.007 0.007 wfs_update 11 5.9 0.000 0.000 0.006 0.006 cp_fm_to_fm_matrix 71 12.2 0.005 0.005 0.005 0.005 make_images_sizes 4300 15.4 0.004 0.004 0.005 0.005 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.005 0.005 dbcsr_get_data_size_used 4523 15.0 0.004 0.004 0.004 0.004 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 compute_max_radius 1 6.0 0.004 0.004 0.004 0.004 cp_fm_triangular_multiply 11 10.8 0.004 0.004 0.004 0.004 build_neighbor_lists_sab_core 11 7.9 0.004 0.004 0.004 0.004 rs_grid_zero 11 8.9 0.003 0.003 0.003 0.003 dbcsr_index_prune_deleted 3718 15.7 0.003 0.003 0.003 0.003 DGKS_ortho_d 1550 14.0 0.003 0.003 0.003 0.003 topology_control 1 2.0 0.000 0.000 0.003 0.003 dbcsr_make_index_local_row 4300 14.4 0.003 0.003 0.003 0.003 write_particle_coordinates 11 5.9 0.003 0.003 0.003 0.003 create_replicated_row_vec_from 116 13.4 0.000 0.000 0.003 0.003 create_replicated_col_vec_from 116 13.4 0.000 0.000 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_pool_create_pw 2356 11.8 0.002 0.002 0.003 0.003 write_restart 10 4.0 0.002 0.002 0.003 0.003 pw_pool_give_back_pw 2795 12.0 0.003 0.003 0.003 0.003 pw_poisson_rebuild 116 11.3 0.003 0.003 0.003 0.003 scf_c_write_parameters 1 3.0 0.002 0.002 0.002 0.002 scf_post_calculation_gpw 11 5.9 0.000 0.000 0.002 0.002 mp_sum_l 10542 13.2 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 qs_scf_loop_print 105 7.5 0.002 0.002 0.002 0.002 connectivity_control 1 3.0 0.000 0.000 0.002 0.002 write_available_results 11 6.9 0.000 0.000 0.002 0.002 cleanup_scf_loop 11 7.9 0.000 0.000 0.001 0.001 rs_pw_transfer_RS2PW_10 116 11.6 0.001 0.001 0.001 0.001 rs_pw_transfer_PW2RS_10 116 14.3 0.001 0.001 0.001 0.001 calculate_ecore_overlap 22 5.9 0.001 0.001 0.001 0.001 write_mo_set_to_restart 105 7.5 0.001 0.001 0.001 0.001 mp_alltoall_i44 4300 16.4 0.001 0.001 0.001 0.001 dbcsr_gershgorin_norm 46 11.0 0.001 0.001 0.001 0.001 mp_sum_d 3591 12.1 0.001 0.001 0.001 0.001 dbcsr_get_global_row_map 2150 13.4 0.001 0.001 0.001 0.001 topology_generate_bond 1 4.0 0.000 0.000 0.001 0.001 mp_sum_dv 6489 15.2 0.001 0.001 0.001 0.001 release_fast_vec_access 3332 15.0 0.001 0.001 0.001 0.001 calculate_atom 2 9.0 0.000 0.000 0.001 0.001 calculate_atom_restricted 2 10.0 0.001 0.001 0.001 0.001 cp_fm_scale 10 9.0 0.001 0.001 0.001 0.001 ot_scf_read_input 11 7.9 0.000 0.000 0.001 0.001 cp_fm_scale_and_add 24 9.0 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 18.4 0.001 0.001 0.001 0.001 mp_sum_b 3751 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 qs_scf_print_scf_summary 11 7.9 0.001 0.001 0.001 0.001 mp_allgather_i34 2150 14.4 0.001 0.001 0.001 0.001 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 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 build_fist_neighbor_lists 1 6.0 0.000 0.000 0.001 0.001 external_control 115 7.1 0.001 0.001 0.001 0.001 update_subsys 1 6.0 0.000 0.000 0.001 0.001 pw_create 373 12.8 0.001 0.001 0.001 0.001 qs_efield_local_operator 116 10.3 0.001 0.001 0.001 0.001 section_coord_val_set 1 7.0 0.001 0.001 0.001 0.001 build_neighbor_lists 1 7.0 0.001 0.001 0.001 0.001 dump_info_core_hamiltonian 22 6.9 0.001 0.001 0.001 0.001 qs_efield_berry_phase 116 10.3 0.001 0.001 0.001 0.001 write_mo_dependent_results 11 7.9 0.000 0.000 0.001 0.001 dbcsr_mm_hostdrv_init 2150 17.4 0.000 0.000 0.000 0.000 topology_connectivity_pack 1 3.0 0.000 0.000 0.000 0.000 multiply_cannon_metrocomm1 2150 15.4 0.000 0.000 0.000 0.000 rot_ana 1 3.0 0.000 0.000 0.000 0.000 restraint_control 11 3.9 0.000 0.000 0.000 0.000 cp_fm_release 230 11.4 0.000 0.000 0.000 0.000 mp_bcast_b 1731 13.6 0.000 0.000 0.000 0.000 qs_scf_ensure_mos 11 5.9 0.000 0.000 0.000 0.000 multiply_cannon_metrocomm3 2150 15.4 0.000 0.000 0.000 0.000 calculate_atom_vxc_lda 10 11.0 0.000 0.000 0.000 0.000 mp_bcast_dv 1666 16.0 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 atom_int_setup 2 9.0 0.000 0.000 0.000 0.000 topology_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000 set_mo_occupation_1 117 9.4 0.000 0.000 0.000 0.000 mp_alltoall_i22 621 13.8 0.000 0.000 0.000 0.000 atom2d_build 11 7.9 0.000 0.000 0.000 0.000 cp_fm_set_all 1 8.0 0.000 0.000 0.000 0.000 qs_energies_properties 11 5.9 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_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 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 topology_connectivity_pack_2 1 4.0 0.000 0.000 0.000 0.000 mp_maxloc_dv 1037 1.0 0.000 0.000 0.000 0.000 qs_scf_post_ps_implicit 11 8.9 0.000 0.000 0.000 0.000 initialize_velocities 1 4.0 0.000 0.000 0.000 0.000 calculate_ecore_self 22 5.9 0.000 0.000 0.000 0.000 fix_atom_control 11 3.9 0.000 0.000 0.000 0.000 init_interaction_radii 1 3.0 0.000 0.000 0.000 0.000 dbcsr_verify_matrix 22 9.9 0.000 0.000 0.000 0.000 topology_coordinate_pack 1 3.0 0.000 0.000 0.000 0.000 create_local_fixd_list 11 4.9 0.000 0.000 0.000 0.000 ------------------------------------------------------------------------------- The number of warnings for this run is : 1 ------------------------------------------------------------------------------- Plot: name="perf", title="H2O-32.inp", ylabel="time [s]" PlotPoint: name="psmp-8x1", plot="perf", label="psmp-8x1", y=108.170000, yerr=0.0 PlotPoint: name="psmp-4x2", plot="perf", label="psmp-4x2", y=115.014000, yerr=0.0 PlotPoint: name="psmp-2x4", plot="perf", label="psmp-2x4", y=114.979000, yerr=0.0 PlotPoint: name="psmp-1x8", plot="perf", label="psmp-1x8", y=119.100000, yerr=0.0 PlotPoint: name="ssmp-1x8", plot="perf", label="ssmp-1x8", y=112.189000, yerr=0.0 Timings for H2O-32.inp psmp-8x1: runtime 108 sec psmp-4x2: runtime 115 sec psmp-2x4: runtime 115 sec psmp-1x8: runtime 119 sec ssmp-1x8: runtime 112 sec Mean runtime: 113.9 sec Max deviation: 5.7 sec (5.0%) Summary: Runtime varied by 5.0% (threshold: 15.0%) Status: OK EndDate: 2021-03-06 19:30:50+00:00