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mod_timer

Lines: 328 | Visibility: private

timer type for internal profiling

This module provides the basic functionality to time the execuation of certain code parts author: Gunnar Schmitz, Moritz R. Schaefer

Dependencies

Uses

module~~mod_timer~~UsesGraph module~mod_timer mod_timer ieee_arithmetic ieee_arithmetic module~mod_timer->ieee_arithmetic module~mod_io mod_io module~mod_timer->module~mod_io module~mod_optional_args mod_optional_args module~mod_timer->module~mod_optional_args module~mod_precision mod_precision module~mod_timer->module~mod_precision module~mod_throw mod_throw module~mod_timer->module~mod_throw module~mod_io->module~mod_optional_args module~mod_io->module~mod_precision iso_fortran_env iso_fortran_env module~mod_io->iso_fortran_env iso_c_binding iso_c_binding module~mod_precision->iso_c_binding module~mod_precision->iso_fortran_env module~mod_throw->module~mod_io module~mod_throw->module~mod_precision module~mod_throw->iso_c_binding module~mod_throw->iso_fortran_env module~mod_mpi mod_mpi module~mod_throw->module~mod_mpi module~mod_sort mod_sort module~mod_throw->module~mod_sort module~mod_mpi->module~mod_precision mpi_f08 mpi_f08 module~mod_mpi->mpi_f08 module~mod_sort->module~mod_precision

Used By

module~~mod_timer~~UsedByGraph module~mod_timer mod_timer module~mod_calc_atomic_properties mod_calc_atomic_properties module~mod_calc_atomic_properties->module~mod_timer module~mod_feature_calculator mod_feature_calculator module~mod_calc_atomic_properties->module~mod_feature_calculator module~mod_feature_map_neighborlist mod_feature_map_neighborlist module~mod_calc_atomic_properties->module~mod_feature_map_neighborlist module~mod_cost_calculator mod_cost_calculator module~mod_cost_calculator->module~mod_timer module~mod_cost_epoch mod_cost_epoch module~mod_cost_calculator->module~mod_cost_epoch module~mod_dataloader_file mod_dataloader_file module~mod_cost_calculator->module~mod_dataloader_file module~mod_write_outfiles_training mod_write_outfiles_training module~mod_cost_calculator->module~mod_write_outfiles_training module~mod_cost_epoch->module~mod_timer module~mod_evaluate_4g_single_structure mod_evaluate_4g_single_structure module~mod_evaluate_4g_single_structure->module~mod_timer module~mod_evaluate_4g_single_structure->module~mod_feature_calculator module~mod_evaluate_4g_single_structure->module~mod_feature_map_neighborlist module~mod_chain_features mod_chain_features module~mod_evaluate_4g_single_structure->module~mod_chain_features module~mod_ee4g_feature_calculator mod_ee4g_feature_calculator module~mod_evaluate_4g_single_structure->module~mod_ee4g_feature_calculator module~mod_evaluate_electrostatics_3g_single_structure mod_evaluate_electrostatics_3g_single_structure module~mod_evaluate_electrostatics_3g_single_structure->module~mod_timer module~mod_evaluate_electrostatics_3g_single_structure->module~mod_feature_calculator module~mod_evaluate_electrostatics_3g_single_structure->module~mod_feature_map_neighborlist module~mod_evaluate_electrostatics_3g_single_structure->module~mod_chain_features module~mod_feature_calc_interface mod_feature_calc_interface module~mod_feature_calc_interface->module~mod_timer module~mod_generic_interface mod_generic_interface module~mod_feature_calc_interface->module~mod_generic_interface module~mod_runner_interface mod_runner_interface module~mod_feature_calc_interface->module~mod_runner_interface module~mod_feature_calculator->module~mod_timer module~mod_feature_calculator->module~mod_feature_map_neighborlist module~mod_angular_symmetry_function_3 mod_angular_symmetry_function_3 module~mod_feature_calculator->module~mod_angular_symmetry_function_3 module~mod_angular_symmetry_function_8 mod_angular_symmetry_function_8 module~mod_feature_calculator->module~mod_angular_symmetry_function_8 module~mod_angular_symmetry_function_9 mod_angular_symmetry_function_9 module~mod_feature_calculator->module~mod_angular_symmetry_function_9 module~mod_feature_map mod_feature_map module~mod_feature_calculator->module~mod_feature_map module~mod_overlap_matrix mod_overlap_matrix module~mod_feature_calculator->module~mod_overlap_matrix module~mod_radial_symmetry_function_1 mod_radial_symmetry_function_1 module~mod_feature_calculator->module~mod_radial_symmetry_function_1 module~mod_radial_symmetry_function_2 mod_radial_symmetry_function_2 module~mod_feature_calculator->module~mod_radial_symmetry_function_2 module~mod_element mod_element module~mod_feature_calculator->module~mod_element module~mod_atomic_descriptor mod_atomic_descriptor module~mod_feature_calculator->module~mod_atomic_descriptor module~mod_feature_map_neighborlist->module~mod_timer module~mod_generic_interface->module~mod_timer module~mod_generic_interface->module~mod_feature_map_neighborlist module~mod_predict_single_structure mod_predict_single_structure module~mod_generic_interface->module~mod_predict_single_structure module~mod_generic_interface->module~mod_runner_interface module~mod_lammps_interface mod_lammps_interface module~mod_lammps_interface->module~mod_timer module~mod_lammps_interface->module~mod_feature_map_neighborlist module~mod_runner_interface_bindings mod_runner_interface_bindings module~mod_lammps_interface->module~mod_runner_interface_bindings module~mod_lammps_interface->module~mod_runner_interface module~mod_output_files_and_cost mod_output_files_and_cost module~mod_output_files_and_cost->module~mod_timer module~mod_output_files_and_cost->module~mod_cost_calculator module~mod_output_files_and_cost->module~mod_feature_calculator module~mod_predict_multiple_structures mod_predict_multiple_structures module~mod_output_files_and_cost->module~mod_predict_multiple_structures module~mod_output_files_and_cost->module~mod_dataloader_file module~mod_output_files_and_cost->module~mod_ee4g_feature_calculator module~mod_post_processing_2g_single_structure mod_post_processing_2g_single_structure module~mod_post_processing_2g_single_structure->module~mod_timer module~mod_post_processing_2g_single_structure->module~mod_feature_calculator module~mod_post_processing_2g_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_2g_single_structure->module~mod_chain_features module~mod_post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_timer module~mod_post_processing_wrapper_single_structure->module~mod_calc_atomic_properties module~mod_post_processing_wrapper_single_structure->module~mod_evaluate_4g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_feature_calculator module~mod_post_processing_wrapper_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_2g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_ee4g_feature_calculator module~mod_global_features_helper mod_global_features_helper module~mod_post_processing_wrapper_single_structure->module~mod_global_features_helper module~mod_hirshfeld_vdw mod_hirshfeld_vdw module~mod_post_processing_wrapper_single_structure->module~mod_hirshfeld_vdw module~mod_post_processing_3g_single_structure mod_post_processing_3g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_3g_single_structure module~mod_post_processing_4g_single_structure mod_post_processing_4g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_4g_single_structure module~mod_post_processing_vdw_hirshfeld_single_structure mod_post_processing_vdw_hirshfeld_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_vdw_hirshfeld_single_structure module~mod_two_body mod_two_body module~mod_post_processing_wrapper_single_structure->module~mod_two_body module~mod_predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_timer module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_feature_calculator module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_feature_map_neighborlist module~mod_structure_batch_iterator mod_structure_batch_iterator module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_mode mod_predict_mode module~mod_predict_mode->module~mod_timer module~mod_predict_mode->module~mod_feature_calculator module~mod_predict_mode->module~mod_predict_multiple_structures module~mod_signal_handler mod_signal_handler module~mod_predict_mode->module~mod_signal_handler module~mod_predict_mode->module~mod_dataloader_file module~mod_predict_mode->module~mod_ee4g_feature_calculator module~mod_enforce_reading mod_enforce_reading module~mod_predict_mode->module~mod_enforce_reading module~mod_feature_calculator_statistics mod_feature_calculator_statistics module~mod_predict_mode->module~mod_feature_calculator_statistics module~mod_predict_mode->module~mod_hirshfeld_vdw module~mod_initialize mod_initialize module~mod_predict_mode->module~mod_initialize module~mod_predict_mode->module~mod_two_body module~mod_write_outfiles mod_write_outfiles module~mod_predict_mode->module~mod_write_outfiles module~mod_predict_multiple_structures->module~mod_timer module~mod_predict_multiple_structures->module~mod_feature_calculator module~mod_predict_multiple_structures->module~mod_feature_map_neighborlist module~mod_predict_multiple_structures->module~mod_post_processing_wrapper_single_structure module~mod_predict_multiple_structures->module~mod_ee4g_feature_calculator module~mod_predict_multiple_structures->module~mod_hirshfeld_vdw module~mod_predict_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_multiple_structures->module~mod_two_body module~mod_runner_interface_bindings->module~mod_timer module~mod_runner_interface_bindings->module~mod_calc_atomic_properties module~mod_runner_interface_bindings->module~mod_evaluate_4g_single_structure module~mod_runner_interface_bindings->module~mod_evaluate_electrostatics_3g_single_structure module~mod_runner_interface_bindings->module~mod_feature_calculator module~mod_runner_interface_bindings->module~mod_post_processing_2g_single_structure module~mod_calc_screening mod_calc_screening module~mod_runner_interface_bindings->module~mod_calc_screening module~mod_runner_interface_bindings->module~mod_enforce_reading module~mod_runner_interface_bindings->module~mod_feature_calculator_statistics module~mod_runner_interface_bindings->module~mod_global_features_helper module~mod_runner_interface_bindings->module~mod_hirshfeld_vdw module~mod_runner_interface_bindings->module~mod_initialize module~mod_runner_interface_bindings->module~mod_post_processing_vdw_hirshfeld_single_structure module~mod_runner_interface_bindings->module~mod_runner_interface module~mod_runner_interface_bindings->module~mod_two_body module~mod_signal_handler->module~mod_timer module~mod_write_headers mod_write_headers module~mod_signal_handler->module~mod_write_headers module~mod_train_4g_atomic_charges_structure_batch mod_train_4g_atomic_charges_structure_batch module~mod_train_4g_atomic_charges_structure_batch->module~mod_timer module~mod_train_4g_atomic_charges_structure_batch->module~mod_feature_calculator module~mod_train_4g_atomic_charges_structure_batch->module~mod_dataloader_file module~mod_train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms module~mod_train_atomic_property_multiple_atoms->module~mod_timer module~mod_train_atomic_property_multiple_atoms->module~mod_feature_calculator module~mod_train_energy_multiple_structures mod_train_energy_multiple_structures module~mod_train_energy_multiple_structures->module~mod_timer module~mod_train_energy_multiple_structures->module~mod_initialize module~mod_train_forces_multiple_structures mod_train_forces_multiple_structures module~mod_train_forces_multiple_structures->module~mod_timer module~mod_train_forces_multiple_structures->module~mod_train_energy_multiple_structures module~mod_train_forces_multiple_structures->module~mod_initialize module~mod_train_loop_4g_charges mod_train_loop_4g_charges module~mod_train_loop_4g_charges->module~mod_timer module~mod_train_loop_4g_charges->module~mod_cost_calculator module~mod_train_loop_4g_charges->module~mod_cost_epoch module~mod_train_loop_4g_charges->module~mod_feature_calculator module~mod_train_loop_4g_charges->module~mod_signal_handler module~mod_train_loop_4g_charges->module~mod_train_4g_atomic_charges_structure_batch module~mod_train_loop_4g_charges->module~mod_dataloader_file module~mod_train_loop_4g_charges->module~mod_initialize module~mod_output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges module~mod_train_loop_4g_charges->module~mod_output_files_and_cost_4g_charges module~mod_train_loop_atomic_property mod_train_loop_atomic_property module~mod_train_loop_atomic_property->module~mod_timer module~mod_train_loop_atomic_property->module~mod_cost_calculator module~mod_train_loop_atomic_property->module~mod_cost_epoch module~mod_train_loop_atomic_property->module~mod_feature_calculator module~mod_train_loop_atomic_property->module~mod_output_files_and_cost module~mod_train_loop_atomic_property->module~mod_signal_handler module~mod_train_loop_atomic_property->module~mod_train_atomic_property_multiple_atoms module~mod_train_loop_atomic_property->module~mod_dataloader_file module~mod_train_loop_atomic_property->module~mod_initialize module~mod_train_loop_short_range mod_train_loop_short_range module~mod_train_loop_short_range->module~mod_timer module~mod_train_loop_short_range->module~mod_cost_calculator module~mod_train_loop_short_range->module~mod_cost_epoch module~mod_train_loop_short_range->module~mod_feature_calculator module~mod_train_loop_short_range->module~mod_output_files_and_cost module~mod_train_loop_short_range->module~mod_signal_handler module~mod_train_loop_short_range->module~mod_train_energy_multiple_structures module~mod_train_loop_short_range->module~mod_train_forces_multiple_structures module~mod_train_loop_short_range->module~mod_dataloader_file module~mod_train_loop_short_range->module~mod_ee4g_feature_calculator module~mod_train_loop_short_range->module~mod_global_features_helper module~mod_train_loop_short_range->module~mod_initialize module~mod_output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range module~mod_train_loop_short_range->module~mod_output_files_and_cost_4g_short_range module~mod_predict_ee4g_feature_calculator_multiple_structures mod_predict_ee4g_feature_calculator_multiple_structures module~mod_train_loop_short_range->module~mod_predict_ee4g_feature_calculator_multiple_structures module~mod_predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures module~mod_train_loop_short_range->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_train_mode mod_train_mode module~mod_train_mode->module~mod_timer module~mod_train_mode->module~mod_cost_epoch module~mod_train_mode->module~mod_feature_calculator module~mod_train_mode->module~mod_predict_4g_charges_training_qeq_multiple_structures module~mod_train_mode->module~mod_train_loop_4g_charges module~mod_train_mode->module~mod_train_loop_atomic_property module~mod_train_mode->module~mod_train_loop_short_range module~mod_train_mode->module~mod_dataloader_file module~mod_dataset_statistics mod_dataset_statistics module~mod_train_mode->module~mod_dataset_statistics module~mod_dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks module~mod_train_mode->module~mod_dataset_statistics_chi_all_chunks module~mod_train_mode->module~mod_ee4g_feature_calculator module~mod_train_mode->module~mod_feature_calculator_statistics module~mod_feature_map_scaling_all_chunks mod_feature_map_scaling_all_chunks module~mod_train_mode->module~mod_feature_map_scaling_all_chunks module~mod_train_mode->module~mod_initialize module~mod_precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks module~mod_train_mode->module~mod_precalc_coulomb_matrix_all_chunks module~mod_precalc_nl_deriv_features_single_chunk mod_precalc_nl_deriv_features_single_chunk module~mod_train_mode->module~mod_precalc_nl_deriv_features_single_chunk module~mod_predict_all_chunks mod_predict_all_chunks module~mod_train_mode->module~mod_predict_all_chunks module~mod_train_mode->module~mod_predict_ee4g_feature_calculator_multiple_structures module~mod_train_mode->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_train_test_split mod_train_test_split module~mod_train_mode->module~mod_train_test_split module~mod_train_mode->module~mod_two_body module~mod_train_mode->module~mod_write_outfiles_training module~mod_write_headers->module~mod_timer program~runner RuNNer program~runner->module~mod_timer program~runner->module~mod_feature_calculator program~runner->module~mod_predict_mode program~runner->module~mod_signal_handler program~runner->module~mod_train_mode program~runner->module~mod_write_headers module~mod_calculate_coulomb_matrix mod_calculate_coulomb_matrix program~runner->module~mod_calculate_coulomb_matrix program~runner->module~mod_dataloader_file program~runner->module~mod_ee4g_feature_calculator program~runner->module~mod_hirshfeld_vdw program~runner->module~mod_initialize module~mod_precompute_features_all_chunks mod_precompute_features_all_chunks program~runner->module~mod_precompute_features_all_chunks module~mod_precompute_global_features_all_chunks mod_precompute_global_features_all_chunks program~runner->module~mod_precompute_global_features_all_chunks program~runner->module~mod_two_body module~mod_abstract_angular_symmetry_function mod_abstract_angular_symmetry_function module~mod_abstract_angular_symmetry_function->module~mod_feature_map_neighborlist module~mod_abstract_symmetry_function mod_abstract_symmetry_function module~mod_abstract_angular_symmetry_function->module~mod_abstract_symmetry_function module~mod_abstract_radial_symmetry_function mod_abstract_radial_symmetry_function module~mod_abstract_radial_symmetry_function->module~mod_feature_map_neighborlist module~mod_abstract_radial_symmetry_function->module~mod_abstract_symmetry_function module~mod_abstract_symmetry_function->module~mod_feature_map_neighborlist module~mod_electric_field_prefactor mod_electric_field_prefactor module~mod_abstract_symmetry_function->module~mod_electric_field_prefactor module~mod_abstract_symmetry_function->module~mod_feature_map module~mod_spin_prefactor mod_spin_prefactor module~mod_abstract_symmetry_function->module~mod_spin_prefactor module~mod_angular_symmetry_function_3->module~mod_feature_map_neighborlist module~mod_angular_symmetry_function_3->module~mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_3->module~mod_abstract_symmetry_function module~mod_angular_symmetry_function_3->module~mod_feature_map module~mod_angular_symmetry_function_8->module~mod_feature_map_neighborlist module~mod_angular_symmetry_function_8->module~mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_8->module~mod_abstract_symmetry_function module~mod_angular_symmetry_function_8->module~mod_feature_map module~mod_angular_symmetry_function_9->module~mod_feature_map_neighborlist module~mod_angular_symmetry_function_9->module~mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_9->module~mod_abstract_symmetry_function module~mod_angular_symmetry_function_9->module~mod_feature_map module~mod_calc_screening->module~mod_feature_map_neighborlist module~mod_calculate_coulomb_matrix->module~mod_signal_handler module~mod_calculate_coulomb_matrix->module~mod_dataloader_file module~mod_chain_features->module~mod_feature_calculator module~mod_chain_features->module~mod_feature_map_neighborlist module~mod_dataloader_file->module~mod_feature_calculator module~mod_dataloader_file->module~mod_feature_map_neighborlist module~mod_memory_estimation mod_memory_estimation module~mod_dataloader_file->module~mod_memory_estimation module~mod_dataset_statistics->module~mod_feature_calculator module~mod_dataset_statistics->module~mod_dataloader_file module~mod_dataset_statistics_chi_all_chunks->module~mod_cost_epoch module~mod_dataset_statistics_chi_all_chunks->module~mod_feature_calculator module~mod_dataset_statistics_chi_all_chunks->module~mod_signal_handler module~mod_dataset_statistics_chi_all_chunks->module~mod_dataloader_file module~mod_dataset_statistics_chi_all_chunks->module~mod_dataset_statistics module~mod_ee4g_feature_calculator->module~mod_feature_map_neighborlist module~mod_electric_field_prefactor->module~mod_feature_map_neighborlist module~mod_enforce_reading->module~mod_feature_calculator module~mod_feature_calculator_statistics->module~mod_feature_calculator module~mod_feature_calculator_statistics->module~mod_feature_map_neighborlist module~mod_scalingdata mod_scalingdata module~mod_feature_calculator_statistics->module~mod_scalingdata module~mod_feature_map->module~mod_feature_map_neighborlist module~mod_feature_map_scaling_all_chunks->module~mod_cost_epoch module~mod_feature_map_scaling_all_chunks->module~mod_feature_calculator module~mod_feature_map_scaling_all_chunks->module~mod_signal_handler module~mod_feature_map_scaling_all_chunks->module~mod_dataloader_file module~mod_feature_map_scaling_all_chunks->module~mod_ee4g_feature_calculator module~mod_feature_map_scaling_all_chunks->module~mod_feature_calculator_statistics module~mod_feature_map_scaling_all_chunks->module~mod_precalc_nl_deriv_features_single_chunk module~mod_prediction_statistics mod_prediction_statistics module~mod_feature_map_scaling_all_chunks->module~mod_prediction_statistics module~mod_feature_map_scaling_all_chunks->module~mod_structure_batch_iterator module~mod_featuredata mod_featuredata module~mod_featuredata->module~mod_feature_calculator module~mod_featuredata->module~mod_element module~mod_global_features_helper->module~mod_feature_calculator module~mod_hirshfeld_vdw->module~mod_feature_map_neighborlist module~mod_initialize->module~mod_feature_calculator module~mod_initialize->module~mod_write_headers module~mod_initialize->module~mod_ee4g_feature_calculator module~mod_initialize->module~mod_hirshfeld_vdw module~mod_initialize->module~mod_two_body module~mod_initialize->module~mod_element module~mod_memory_estimation->module~mod_feature_calculator module~mod_memory_estimation->module~mod_feature_map_neighborlist module~mod_output_files_and_cost_4g_charges->module~mod_cost_calculator module~mod_output_files_and_cost_4g_charges->module~mod_feature_calculator module~mod_output_files_and_cost_4g_charges->module~mod_predict_4g_charges_training_qeq_multiple_structures module~mod_output_files_and_cost_4g_charges->module~mod_dataloader_file module~mod_output_files_and_cost_4g_short_range->module~mod_cost_calculator module~mod_output_files_and_cost_4g_short_range->module~mod_feature_calculator module~mod_output_files_and_cost_4g_short_range->module~mod_dataloader_file module~mod_predict_4g_short_range_training_qeq_multiple_structures mod_predict_4g_short_range_training_qeq_multiple_structures module~mod_output_files_and_cost_4g_short_range->module~mod_predict_4g_short_range_training_qeq_multiple_structures module~mod_output_files_and_cost_4g_short_range->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_overlap_matrix->module~mod_feature_map_neighborlist module~mod_overlap_matrix->module~mod_feature_map module~mod_post_processing_3g_single_structure->module~mod_evaluate_electrostatics_3g_single_structure module~mod_post_processing_3g_single_structure->module~mod_feature_calculator module~mod_post_processing_3g_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_3g_single_structure->module~mod_calc_screening module~mod_post_processing_4g_single_structure->module~mod_evaluate_4g_single_structure module~mod_post_processing_4g_single_structure->module~mod_feature_calculator module~mod_post_processing_4g_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_4g_single_structure->module~mod_calc_screening module~mod_post_processing_4g_single_structure->module~mod_ee4g_feature_calculator module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_feature_calculator module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_chain_features module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_hirshfeld_vdw module~mod_precalc_coulomb_matrix_all_chunks->module~mod_feature_calculator module~mod_precalc_coulomb_matrix_all_chunks->module~mod_predict_4g_charges_training_qeq_multiple_structures module~mod_precalc_coulomb_matrix_all_chunks->module~mod_dataloader_file module~mod_precalc_nl_deriv_features_single_chunk->module~mod_feature_calculator module~mod_precalc_nl_deriv_features_single_chunk->module~mod_dataloader_file module~mod_precalc_nl_deriv_features_single_chunk->module~mod_memory_estimation module~mod_precompute_features_all_chunks->module~mod_feature_calculator module~mod_precompute_features_all_chunks->module~mod_signal_handler module~mod_precompute_features_all_chunks->module~mod_dataloader_file module~mod_precompute_features_all_chunks->module~mod_feature_calculator_statistics module~mod_precompute_features_all_chunks->module~mod_featuredata module~mod_precompute_features_all_chunks->module~mod_train_test_split module~mod_precompute_global_features_all_chunks->module~mod_feature_calculator module~mod_precompute_global_features_all_chunks->module~mod_signal_handler module~mod_precompute_global_features_all_chunks->module~mod_dataloader_file module~mod_precompute_global_features_all_chunks->module~mod_ee4g_feature_calculator module~mod_precompute_global_features_all_chunks->module~mod_feature_calculator_statistics module~mod_precompute_global_features_all_chunks->module~mod_predict_ee4g_feature_calculator_multiple_structures module~mod_precompute_global_features_all_chunks->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_predict_4g_no_force_trick_single_structure mod_predict_4g_no_force_trick_single_structure module~mod_predict_4g_no_force_trick_single_structure->module~mod_calc_atomic_properties module~mod_predict_4g_no_force_trick_single_structure->module~mod_feature_calculator module~mod_predict_4g_no_force_trick_single_structure->module~mod_feature_map_neighborlist module~mod_predict_4g_no_force_trick_single_structure->module~mod_global_features_helper module~mod_predict_4g_short_range_training_qeq_single_structure mod_predict_4g_short_range_training_qeq_single_structure module~mod_predict_4g_no_force_trick_single_structure->module~mod_predict_4g_short_range_training_qeq_single_structure module~mod_predict_qeq_feature_calculator_single_structure mod_predict_qeq_feature_calculator_single_structure module~mod_predict_4g_no_force_trick_single_structure->module~mod_predict_qeq_feature_calculator_single_structure module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_feature_calculator module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_feature_map_neighborlist module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_global_features_helper module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_predict_4g_short_range_training_qeq_single_structure module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_feature_calculator module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_feature_map_neighborlist module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_post_processing_2g_single_structure module~mod_predict_all_chunks->module~mod_feature_calculator module~mod_predict_all_chunks->module~mod_predict_multiple_structures module~mod_predict_all_chunks->module~mod_signal_handler module~mod_predict_all_chunks->module~mod_dataloader_file module~mod_predict_all_chunks->module~mod_hirshfeld_vdw module~mod_predict_all_chunks->module~mod_two_body module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_feature_calculator module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_feature_map_neighborlist module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_dataloader_file module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_ee4g_feature_calculator module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_feature_calculator module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_feature_map_neighborlist module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_dataloader_file module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_predict_qeq_feature_calculator_single_structure module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_qeq_feature_calculator_single_structure->module~mod_feature_calculator module~mod_predict_qeq_feature_calculator_single_structure->module~mod_feature_map_neighborlist module~mod_predict_qeq_feature_calculator_single_structure->module~mod_calc_screening module~mod_predict_qeq_feature_calculator_single_structure->module~mod_chain_features module~mod_predict_single_structure->module~mod_calc_atomic_properties module~mod_predict_single_structure->module~mod_feature_calculator module~mod_predict_single_structure->module~mod_feature_map_neighborlist module~mod_predict_single_structure->module~mod_post_processing_wrapper_single_structure module~mod_predict_single_structure->module~mod_ee4g_feature_calculator module~mod_predict_single_structure->module~mod_hirshfeld_vdw module~mod_predict_single_structure->module~mod_two_body module~mod_prediction_statistics->module~mod_calc_atomic_properties module~mod_prediction_statistics->module~mod_feature_calculator module~mod_prediction_statistics->module~mod_feature_map_neighborlist module~mod_radial_symmetry_function_1->module~mod_feature_map_neighborlist module~mod_radial_symmetry_function_1->module~mod_abstract_radial_symmetry_function module~mod_radial_symmetry_function_1->module~mod_feature_map module~mod_radial_symmetry_function_2->module~mod_feature_map_neighborlist module~mod_radial_symmetry_function_2->module~mod_abstract_radial_symmetry_function module~mod_radial_symmetry_function_2->module~mod_abstract_symmetry_function module~mod_radial_symmetry_function_2->module~mod_feature_map module~mod_runner_interface->module~mod_feature_calculator module~mod_runner_interface->module~mod_feature_map_neighborlist module~mod_runner_interface->module~mod_ee4g_feature_calculator module~mod_runner_interface->module~mod_hirshfeld_vdw module~mod_runner_interface->module~mod_two_body module~mod_scalingdata->module~mod_feature_calculator module~mod_scalingdata->module~mod_element module~mod_spin_prefactor->module~mod_feature_map_neighborlist module~mod_structure_batch_iterator->module~mod_calc_atomic_properties module~mod_structure_batch_iterator->module~mod_feature_calculator module~mod_structure_batch_iterator->module~mod_feature_map_neighborlist module~mod_structure_batch_iterator->module~mod_global_features_helper module~mod_train_test_split->module~mod_cost_epoch module~mod_two_body->module~mod_feature_map_neighborlist module~mod_two_body->module~mod_dataloader_file module~mod_write_outfiles_training->module~mod_cost_epoch module~mod_write_outfiles_training->module~mod_write_outfiles module~mod_element->module~mod_angular_symmetry_function_3 module~mod_element->module~mod_angular_symmetry_function_9 module~mod_element->module~mod_feature_map module~mod_element->module~mod_radial_symmetry_function_2 module~mod_write_outfiles->module~mod_initialize module~smod_atom_overlap smod_atom_overlap module~smod_atom_overlap->module~mod_overlap_matrix module~smod_cache smod_cache module~smod_cache->module~mod_overlap_matrix module~smod_constructor smod_constructor module~smod_constructor->module~mod_overlap_matrix module~smod_eigenval_and_vectors smod_eigenval_and_vectors module~smod_eigenval_and_vectors->module~mod_overlap_matrix module~smod_first_derivative smod_first_derivative module~smod_first_derivative->module~mod_overlap_matrix module~smod_original smod_original module~smod_original->module~mod_overlap_matrix module~smod_smooth smod_smooth module~smod_smooth->module~mod_overlap_matrix module~mod_atomic_descriptor->module~mod_element

Module Variables

  • MXLEN : integer
  • BASE_YEAR : integer
  • STR_NAN : character
  • STR_INF : character
  • timer : type(TimerInfo)
  • HEADER : character
  • HEADER_DEBUG : character– When the timer report routines are called in debug mode, we want a slightly altered header (no newline at start and each new line starts with the DEBUG_PREFIX).

Derived Types Summary

Name Description
Timing
TimerInfo

Procedures Summary

Name Type Description
fmt_es9 Function
day_of_year Function Converts the year, month and day to its unix time stamp representation.
num_days_in_month Function Returns the number of days in a given month (and year).
set_start_time Subroutine This subroutine sets the start time for a given identifier All timings between set_start_time...
measure Subroutine Measures the time between set_start_time and measure All timings between set_start_time and...
reset_all Subroutine Resets all measurements Resets all measurements and resets the internal counter.
get Subroutine Returns the CPU and wall time for a given identifier. Returns the CPU and/or wall time for a...
report_all Subroutine Reports the CPU and wall time for all identifiers.
report Subroutine Reports the CPU and wall time for a given identifier. Reports the CPU and wall time for a given...
get_idname_and_lenidname Subroutine Returns the internal idname and the actual length of the idname
traverse_linked_list Subroutine Associates the pointer to the identifier
cpu_wall_time Subroutine Returns CPU and Wall time. For the latter Fortran has no intrinsic routine.
get_str_date_and_time Subroutine

Derived Types Details

type Timing

Components

  • idname : character– id name
  • lenidname : integer– length of id name
  • cpust : real(DP)– Start of CPU Timing
  • cputot : real(DP)– Total CPU Timing
  • wallst : real(DP)– Start of Wall Timing
  • walltot : real(DP)– Total Wall timing
  • counter_init : integer(DI)
  • counter_measure : integer(DI)
  • handle : type(Timing)– Handle for linked list

Inherited By

type~~timing~~InheritedByGraph type~timing Timing type~timing->type~timing handle type~timerinfo TimerInfo type~timerinfo->type~timing head, tail

type TimerInfo

Components

  • numid : integer– Total number of active measurements
  • head : type(Timing)– Head of linked list
  • tail : type(Timing)– Tail of linked list

Type-Bound Procedures

Name Attributes Binding
set_start_time public ⇒ set_start_time
measure public ⇒ measure
report public ⇒ report
report_all public ⇒ report_all
reset_all public ⇒ reset_all
get public ⇒ get
traverse_linked_list private ⇒ traverse_linked_list

Inherits

type~~timerinfo~~InheritsGraph type~timerinfo TimerInfo type~timing Timing type~timerinfo->type~timing head, tail type~timing->type~timing handle

Procedure Details

function fmt_es9

function fmt_es9( &
    x &
)

Arguments

  • x : real(DP) [in]

Called By

proc~~fmt_es9~~CalledByGraph proc~fmt_es9 mod_timer::fmt_es9 proc~report mod_timer::TimerInfo%report proc~report->proc~fmt_es9 proc~report_all mod_timer::TimerInfo%report_all proc~report_all->proc~fmt_es9 proc~check_signal_collective mod_signal_handler::check_signal_collective proc~check_signal_collective->proc~report_all proc~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~report_all proc~runner_interface_finalize_step mod_runner_interface_bindings::runner_interface_finalize_step proc~runner_interface_finalize_step->proc~report_all program~runner RuNNer program~runner->proc~report_all program~runner->proc~check_signal_collective proc~precompute_coulomb_matrix_all_chunks mod_calculate_coulomb_matrix::precompute_coulomb_matrix_all_chunks program~runner->proc~precompute_coulomb_matrix_all_chunks proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks program~runner->proc~precompute_features_all_chunks proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks program~runner->proc~precompute_global_features_all_chunks proc~predict_mode mod_predict_mode::predict_mode program~runner->proc~predict_mode proc~train_mode mod_train_mode::train_mode program~runner->proc~train_mode proc~dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks::dataset_statistics_chi_all_chunks proc~dataset_statistics_chi_all_chunks->proc~check_signal_collective proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 mod_feature_map_scaling_all_chunks::determine_scaling_factor_and_centering_subtrahend_all_chunks proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~check_signal_collective proc~precompute_coulomb_matrix_all_chunks->proc~check_signal_collective proc~precompute_features_all_chunks->proc~check_signal_collective proc~precompute_global_features_all_chunks->proc~check_signal_collective proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~predict_all_chunks->proc~check_signal_collective proc~predict_mode->proc~check_signal_collective proc~prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::prediction_statistics_all_chunks proc~prediction_statistics_all_chunks->proc~check_signal_collective proc~runner_interface_reset mod_runner_interface_bindings::runner_interface_reset proc~runner_interface_reset->proc~runner_interface_finalize_step proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_loop_4g_charges->proc~check_signal_collective proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_loop_atomic_property->proc~check_signal_collective proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~check_signal_collective proc~feature_scaling_and_prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::feature_scaling_and_prediction_statistics_all_chunks proc~feature_scaling_and_prediction_statistics_all_chunks->proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 proc~feature_scaling_and_prediction_statistics_all_chunks->proc~prediction_statistics_all_chunks proc~train_mode->proc~dataset_statistics_chi_all_chunks proc~train_mode->proc~predict_all_chunks proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range proc~train_mode->proc~feature_scaling_and_prediction_statistics_all_chunks

function day_of_year

function day_of_year( &
    year, &
    month, &
    day &
)

Converts the year, month and day to its unix time stamp representation.

Arguments

  • year : integer [in]
  • month : integer [in]
  • day : integer [in]

Called By

proc~~day_of_year~~CalledByGraph proc~day_of_year mod_timer::day_of_year proc~cpu_wall_time mod_timer::cpu_wall_time proc~cpu_wall_time->proc~day_of_year proc~measure mod_timer::TimerInfo%measure proc~measure->proc~cpu_wall_time proc~reset_all mod_timer::TimerInfo%reset_all proc~reset_all->proc~cpu_wall_time proc~set_start_time mod_timer::TimerInfo%set_start_time proc~set_start_time->proc~cpu_wall_time proc~calc_atomic_properties mod_calc_atomic_properties::calc_atomic_properties proc~calc_atomic_properties->proc~measure proc~calc_atomic_properties->proc~set_start_time proc~calculate_charges_4g_single_structure mod_evaluate_4g_single_structure::calculate_charges_4g_single_structure proc~calculate_charges_4g_single_structure->proc~measure proc~calculate_charges_4g_single_structure->proc~set_start_time proc~calculate_electrostatics_3g_single_structure_part_1 mod_evaluate_electrostatics_3g_single_structure::calculate_electrostatics_3g_single_structure_part_1 proc~calculate_electrostatics_3g_single_structure_part_1->proc~measure proc~calculate_electrostatics_3g_single_structure_part_1->proc~set_start_time proc~calculate_electrostatics_3g_single_structure_part_2 mod_evaluate_electrostatics_3g_single_structure::calculate_electrostatics_3g_single_structure_part_2 proc~calculate_electrostatics_3g_single_structure_part_2->proc~measure proc~calculate_electrostatics_3g_single_structure_part_2->proc~set_start_time proc~calculate_electrostatics_4g_single_structure_part_1 mod_evaluate_4g_single_structure::calculate_electrostatics_4g_single_structure_part_1 proc~calculate_electrostatics_4g_single_structure_part_1->proc~measure proc~calculate_electrostatics_4g_single_structure_part_1->proc~set_start_time proc~calculate_electrostatics_4g_single_structure_part_2 mod_evaluate_4g_single_structure::calculate_electrostatics_4g_single_structure_part_2 proc~calculate_electrostatics_4g_single_structure_part_2->proc~measure proc~calculate_electrostatics_4g_single_structure_part_2->proc~set_start_time proc~calculate_features_and_derivatives_from_atom_allocated mod_feature_calculator::FeatureCalculator%calculate_features_and_derivatives_from_atom_allocated proc~calculate_features_and_derivatives_from_atom_allocated->proc~measure proc~calculate_features_and_derivatives_from_atom_allocated->proc~set_start_time proc~calculate_short_range_de_dq_4g_single_structure mod_evaluate_4g_single_structure::calculate_short_range_de_dq_4g_single_structure proc~calculate_short_range_de_dq_4g_single_structure->proc~measure proc~calculate_short_range_de_dq_4g_single_structure->proc~set_start_time proc~constructor_structure_list mod_feature_map_neighborlist::constructor_structure_list proc~constructor_structure_list->proc~measure proc~constructor_structure_list->proc~set_start_time proc~evaluate_feature_calculator mod_feature_calculator::FeatureCalculator%evaluate_feature_calculator proc~evaluate_feature_calculator->proc~measure proc~evaluate_feature_calculator->proc~set_start_time proc~feature_calc_interface_feature_eval mod_feature_calc_interface::feature_calc_interface_feature_eval proc~feature_calc_interface_feature_eval->proc~measure proc~feature_calc_interface_feature_eval->proc~set_start_time proc~feature_calc_interface_feature_eval->proc~evaluate_feature_calculator proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~measure proc~output_files_and_cost->proc~set_start_time proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~output_files_and_cost->proc~predict_multiple_structures proc~prepare_cost_calculation_epoch mod_cost_calculator::CostCalculator%prepare_cost_calculation_epoch proc~output_files_and_cost->proc~prepare_cost_calculation_epoch proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~output_files_and_cost->proc~report_cost_epoch proc~post_processing_2g_single_structure mod_post_processing_2g_single_structure::post_processing_2g_single_structure proc~post_processing_2g_single_structure->proc~measure proc~post_processing_2g_single_structure->proc~set_start_time proc~post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure::post_processing_wrapper_single_structure proc~post_processing_wrapper_single_structure->proc~measure proc~post_processing_wrapper_single_structure->proc~set_start_time proc~post_processing_wrapper_single_structure->proc~calc_atomic_properties proc~post_processing_wrapper_single_structure->proc~calculate_charges_4g_single_structure proc~post_processing_wrapper_single_structure->proc~calculate_short_range_de_dq_4g_single_structure proc~post_processing_wrapper_single_structure->proc~post_processing_2g_single_structure proc~post_processing_3g_single_structure_electrostatics mod_post_processing_3g_single_structure::post_processing_3g_single_structure_electrostatics proc~post_processing_wrapper_single_structure->proc~post_processing_3g_single_structure_electrostatics proc~post_processing_4g_single_structure mod_post_processing_4g_single_structure::post_processing_4g_single_structure proc~post_processing_wrapper_single_structure->proc~post_processing_4g_single_structure proc~predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures::predict_4g_charges_training_qeq_multiple_structures proc~predict_4g_charges_training_qeq_multiple_structures->proc~measure proc~predict_4g_charges_training_qeq_multiple_structures->proc~set_start_time proc~predict_structure_batch mod_structure_batch_iterator::StructureBatchIterator%predict_structure_batch proc~predict_4g_charges_training_qeq_multiple_structures->proc~predict_structure_batch proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~measure proc~predict_mode->proc~set_start_time proc~predict_mode->proc~evaluate_feature_calculator proc~predict_mode->proc~predict_multiple_structures proc~predict_multiple_structures->proc~measure proc~predict_multiple_structures->proc~set_start_time proc~predict_multiple_structures->proc~post_processing_wrapper_single_structure proc~predict_multiple_structures->proc~predict_structure_batch proc~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~measure proc~predict_structure_interface->proc~reset_all proc~predict_structure_interface->proc~set_start_time proc~predict_single_structure mod_predict_single_structure::predict_single_structure proc~predict_structure_interface->proc~predict_single_structure proc~prepare_cost_calculation_epoch->proc~measure proc~prepare_cost_calculation_epoch->proc~set_start_time proc~prepare_feature_calculator_get_neighbor_list_info mod_feature_calc_interface::prepare_feature_calculator_get_neighbor_list_info proc~prepare_feature_calculator_get_neighbor_list_info->proc~measure proc~prepare_feature_calculator_get_neighbor_list_info->proc~set_start_time proc~print_epoch_timing_to_stdout mod_cost_epoch::print_epoch_timing_to_stdout proc~print_epoch_timing_to_stdout->proc~measure proc~print_epoch_timing_to_stdout->proc~set_start_time proc~reallocate_features_and_derivatives mod_feature_calculator::FeatureCalculator%reallocate_features_and_derivatives proc~reallocate_features_and_derivatives->proc~measure proc~reallocate_features_and_derivatives->proc~set_start_time proc~report_cost_epoch->proc~measure proc~report_cost_epoch->proc~set_start_time proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~report_cost_epoch->proc~write_outfiles_all_models proc~runner_interface_calc_screening mod_runner_interface_bindings::runner_interface_calc_screening proc~runner_interface_calc_screening->proc~measure proc~runner_interface_calc_screening->proc~set_start_time proc~runner_interface_compute_charges_4g mod_runner_interface_bindings::runner_interface_compute_charges_4g proc~runner_interface_compute_charges_4g->proc~measure proc~runner_interface_compute_charges_4g->proc~set_start_time proc~runner_interface_compute_charges_4g->proc~calculate_charges_4g_single_structure proc~runner_interface_evaluate_electrostatics_3g_part_1 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_3g_part_1 proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~measure proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~set_start_time proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~calculate_electrostatics_3g_single_structure_part_1 proc~runner_interface_evaluate_electrostatics_3g_part_2 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_3g_part_2 proc~runner_interface_evaluate_electrostatics_3g_part_2->proc~measure proc~runner_interface_evaluate_electrostatics_3g_part_2->proc~set_start_time proc~runner_interface_evaluate_electrostatics_3g_part_2->proc~calculate_electrostatics_3g_single_structure_part_2 proc~runner_interface_evaluate_electrostatics_4g_part_1 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_4g_part_1 proc~runner_interface_evaluate_electrostatics_4g_part_1->proc~measure proc~runner_interface_evaluate_electrostatics_4g_part_1->proc~set_start_time proc~runner_interface_evaluate_electrostatics_4g_part_1->proc~calculate_electrostatics_4g_single_structure_part_1 proc~runner_interface_evaluate_electrostatics_4g_part_2 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_4g_part_2 proc~runner_interface_evaluate_electrostatics_4g_part_2->proc~measure proc~runner_interface_evaluate_electrostatics_4g_part_2->proc~set_start_time proc~runner_interface_evaluate_electrostatics_4g_part_2->proc~calculate_electrostatics_4g_single_structure_part_2 proc~runner_interface_extrapolation_warnings mod_runner_interface_bindings::runner_interface_extrapolation_warnings proc~runner_interface_extrapolation_warnings->proc~measure proc~runner_interface_extrapolation_warnings->proc~set_start_time proc~runner_interface_finalize_step mod_runner_interface_bindings::runner_interface_finalize_step proc~runner_interface_finalize_step->proc~reset_all proc~runner_interface_hirshfeld_vdw mod_runner_interface_bindings::runner_interface_hirshfeld_vdw proc~runner_interface_hirshfeld_vdw->proc~measure proc~runner_interface_hirshfeld_vdw->proc~set_start_time proc~runner_interface_init mod_runner_interface_bindings::runner_interface_init proc~runner_interface_init->proc~measure proc~runner_interface_init->proc~set_start_time proc~runner_interface_short_range mod_runner_interface_bindings::runner_interface_short_range proc~runner_interface_short_range->proc~measure proc~runner_interface_short_range->proc~set_start_time proc~runner_interface_short_range->proc~calc_atomic_properties proc~runner_interface_short_range->proc~post_processing_2g_single_structure proc~runner_interface_short_range_4g mod_runner_interface_bindings::runner_interface_short_range_4g proc~runner_interface_short_range_4g->proc~measure proc~runner_interface_short_range_4g->proc~set_start_time proc~runner_interface_short_range_4g->proc~calc_atomic_properties proc~runner_interface_short_range_4g->proc~calculate_short_range_de_dq_4g_single_structure proc~runner_interface_short_range_4g->proc~post_processing_2g_single_structure proc~runner_interface_two_body mod_runner_interface_bindings::runner_interface_two_body proc~runner_interface_two_body->proc~measure proc~runner_interface_two_body->proc~set_start_time proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists mod_lammps_interface::runner_lammps_interface_transfer_atoms_and_neighbor_lists proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists->proc~measure proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists->proc~set_start_time proc~set_features_and_derivatives_to_zero mod_feature_calculator::FeatureCalculator%set_features_and_derivatives_to_zero proc~set_features_and_derivatives_to_zero->proc~measure proc~set_features_and_derivatives_to_zero->proc~set_start_time proc~train_4g_atomic_charges_structure_batch mod_train_4g_atomic_charges_structure_batch::train_4g_atomic_charges_structure_batch proc~train_4g_atomic_charges_structure_batch->proc~measure proc~train_4g_atomic_charges_structure_batch->proc~set_start_time proc~train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms::train_atomic_property_multiple_atoms proc~train_atomic_property_multiple_atoms->proc~measure proc~train_atomic_property_multiple_atoms->proc~set_start_time proc~train_energy_multiple_structures mod_train_energy_multiple_structures::train_energy_multiple_structures proc~train_energy_multiple_structures->proc~measure proc~train_energy_multiple_structures->proc~set_start_time proc~train_forces_multiple_structures mod_train_forces_multiple_structures::train_forces_multiple_structures proc~train_forces_multiple_structures->proc~measure proc~train_forces_multiple_structures->proc~set_start_time proc~train_forces_multiple_structures->proc~train_energy_multiple_structures proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_loop_4g_charges->proc~measure proc~train_loop_4g_charges->proc~set_start_time proc~train_loop_4g_charges->proc~evaluate_feature_calculator proc~train_loop_4g_charges->proc~print_epoch_timing_to_stdout proc~train_loop_4g_charges->proc~train_4g_atomic_charges_structure_batch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_loop_atomic_property->proc~measure proc~train_loop_atomic_property->proc~set_start_time proc~train_loop_atomic_property->proc~evaluate_feature_calculator proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_atomic_property->proc~print_epoch_timing_to_stdout proc~train_loop_atomic_property->proc~train_atomic_property_multiple_atoms proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~measure proc~train_loop_short_range->proc~set_start_time proc~train_loop_short_range->proc~evaluate_feature_calculator proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~print_epoch_timing_to_stdout proc~train_loop_short_range->proc~train_energy_multiple_structures proc~train_loop_short_range->proc~train_forces_multiple_structures proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures::predict_qeq_feature_calculator_multiple_structures proc~train_loop_short_range->proc~predict_qeq_feature_calculator_multiple_structures proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~measure proc~train_mode->proc~set_start_time proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range proc~precalc_nl_deriv_features_single_chunk mod_precalc_nl_deriv_features_single_chunk::precalc_nl_deriv_features_single_chunk proc~train_mode->proc~precalc_nl_deriv_features_single_chunk proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~train_mode->proc~predict_all_chunks proc~dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks::dataset_statistics_chi_all_chunks proc~train_mode->proc~dataset_statistics_chi_all_chunks proc~feature_scaling_and_prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::feature_scaling_and_prediction_statistics_all_chunks proc~train_mode->proc~feature_scaling_and_prediction_statistics_all_chunks proc~train_mode->proc~predict_qeq_feature_calculator_multiple_structures proc~write_outfiles_all_models->proc~measure proc~write_outfiles_all_models->proc~set_start_time program~runner RuNNer program~runner->proc~measure program~runner->proc~set_start_time program~runner->proc~predict_mode program~runner->proc~train_mode proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks program~runner->proc~precompute_features_all_chunks proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks program~runner->proc~precompute_global_features_all_chunks interface~featuremapneighborlist mod_feature_map_neighborlist::FeatureMapNeighborList interface~featuremapneighborlist->proc~constructor_structure_list proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 mod_feature_map_scaling_all_chunks::determine_scaling_factor_and_centering_subtrahend_all_chunks proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~evaluate_feature_calculator proc~output_files_and_cost_4g_charges->proc~predict_4g_charges_training_qeq_multiple_structures proc~output_files_and_cost_4g_charges->proc~prepare_cost_calculation_epoch proc~output_files_and_cost_4g_charges->proc~report_cost_epoch proc~output_files_and_cost_4g_short_range->proc~prepare_cost_calculation_epoch proc~output_files_and_cost_4g_short_range->proc~report_cost_epoch proc~predict_4g_short_range_training_qeq_multiple_structures mod_predict_4g_short_range_training_qeq_multiple_structures::predict_4g_short_range_training_qeq_multiple_structures proc~output_files_and_cost_4g_short_range->proc~predict_4g_short_range_training_qeq_multiple_structures proc~post_processing_3g_single_structure_electrostatics->proc~calculate_electrostatics_3g_single_structure_part_1 proc~post_processing_3g_single_structure_electrostatics->proc~calculate_electrostatics_3g_single_structure_part_2 proc~post_processing_4g_single_structure->proc~calculate_electrostatics_4g_single_structure_part_1 proc~post_processing_4g_single_structure->proc~calculate_electrostatics_4g_single_structure_part_2 proc~precalc_nl_deriv_features_single_chunk->proc~evaluate_feature_calculator proc~precompute_features_all_chunks->proc~evaluate_feature_calculator proc~predict_4g_no_force_trick_single_structure mod_predict_4g_no_force_trick_single_structure::predict_4g_no_force_trick_single_structure proc~predict_4g_no_force_trick_single_structure->proc~calc_atomic_properties proc~predict_4g_short_range_training_qeq_single_structure mod_predict_4g_short_range_training_qeq_single_structure::predict_4g_short_range_training_qeq_single_structure proc~predict_4g_no_force_trick_single_structure->proc~predict_4g_short_range_training_qeq_single_structure proc~predict_4g_short_range_training_qeq_single_structure->proc~post_processing_2g_single_structure proc~predict_all_chunks->proc~predict_multiple_structures proc~predict_single_structure->proc~calc_atomic_properties proc~predict_single_structure->proc~evaluate_feature_calculator proc~predict_single_structure->proc~post_processing_wrapper_single_structure proc~predict_structure_batch->proc~calc_atomic_properties proc~predict_structure_batch->proc~evaluate_feature_calculator proc~runner_interface_reset mod_runner_interface_bindings::runner_interface_reset proc~runner_interface_reset->proc~runner_interface_finalize_step proc~runner_lammps_interface_init mod_lammps_interface::runner_lammps_interface_init proc~runner_lammps_interface_init->proc~runner_interface_init proc~update_dataset_statistics_chi_multiple_structures mod_dataset_statistics::update_dataset_statistics_chi_multiple_structures proc~update_dataset_statistics_chi_multiple_structures->proc~evaluate_feature_calculator proc~update_prediction_statistics_multiple_structures mod_prediction_statistics::update_prediction_statistics_multiple_structures proc~update_prediction_statistics_multiple_structures->proc~calc_atomic_properties proc~update_prediction_statistics_multiple_structures->proc~evaluate_feature_calculator proc~dataset_statistics_chi_all_chunks->proc~update_dataset_statistics_chi_multiple_structures proc~feature_scaling_and_prediction_statistics_all_chunks->proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 proc~prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::prediction_statistics_all_chunks proc~feature_scaling_and_prediction_statistics_all_chunks->proc~prediction_statistics_all_chunks proc~predict_4g_short_range_training_qeq_multiple_structures->proc~predict_4g_short_range_training_qeq_single_structure proc~predict_4g_short_range_training_qeq_multiple_structures->proc~predict_structure_batch proc~predict_qeq_feature_calculator_multiple_structures->proc~predict_structure_batch proc~prediction_statistics_all_chunks->proc~predict_structure_batch proc~precompute_global_features_all_chunks->proc~predict_qeq_feature_calculator_multiple_structures

function num_days_in_month

function num_days_in_month( &
    month, &
    year &
)

Returns the number of days in a given month (and year).

Arguments

  • month : integer [in]
  • year : integer [in]

Called By

proc~~num_days_in_month~~CalledByGraph proc~num_days_in_month mod_timer::num_days_in_month proc~day_of_year mod_timer::day_of_year proc~day_of_year->proc~num_days_in_month proc~cpu_wall_time mod_timer::cpu_wall_time proc~cpu_wall_time->proc~day_of_year proc~measure mod_timer::TimerInfo%measure proc~measure->proc~cpu_wall_time proc~reset_all mod_timer::TimerInfo%reset_all proc~reset_all->proc~cpu_wall_time proc~set_start_time mod_timer::TimerInfo%set_start_time proc~set_start_time->proc~cpu_wall_time proc~calc_atomic_properties mod_calc_atomic_properties::calc_atomic_properties proc~calc_atomic_properties->proc~measure proc~calc_atomic_properties->proc~set_start_time proc~calculate_charges_4g_single_structure mod_evaluate_4g_single_structure::calculate_charges_4g_single_structure proc~calculate_charges_4g_single_structure->proc~measure proc~calculate_charges_4g_single_structure->proc~set_start_time proc~calculate_electrostatics_3g_single_structure_part_1 mod_evaluate_electrostatics_3g_single_structure::calculate_electrostatics_3g_single_structure_part_1 proc~calculate_electrostatics_3g_single_structure_part_1->proc~measure proc~calculate_electrostatics_3g_single_structure_part_1->proc~set_start_time proc~calculate_electrostatics_3g_single_structure_part_2 mod_evaluate_electrostatics_3g_single_structure::calculate_electrostatics_3g_single_structure_part_2 proc~calculate_electrostatics_3g_single_structure_part_2->proc~measure proc~calculate_electrostatics_3g_single_structure_part_2->proc~set_start_time proc~calculate_electrostatics_4g_single_structure_part_1 mod_evaluate_4g_single_structure::calculate_electrostatics_4g_single_structure_part_1 proc~calculate_electrostatics_4g_single_structure_part_1->proc~measure proc~calculate_electrostatics_4g_single_structure_part_1->proc~set_start_time proc~calculate_electrostatics_4g_single_structure_part_2 mod_evaluate_4g_single_structure::calculate_electrostatics_4g_single_structure_part_2 proc~calculate_electrostatics_4g_single_structure_part_2->proc~measure proc~calculate_electrostatics_4g_single_structure_part_2->proc~set_start_time proc~calculate_features_and_derivatives_from_atom_allocated mod_feature_calculator::FeatureCalculator%calculate_features_and_derivatives_from_atom_allocated proc~calculate_features_and_derivatives_from_atom_allocated->proc~measure proc~calculate_features_and_derivatives_from_atom_allocated->proc~set_start_time proc~calculate_short_range_de_dq_4g_single_structure mod_evaluate_4g_single_structure::calculate_short_range_de_dq_4g_single_structure proc~calculate_short_range_de_dq_4g_single_structure->proc~measure proc~calculate_short_range_de_dq_4g_single_structure->proc~set_start_time proc~constructor_structure_list mod_feature_map_neighborlist::constructor_structure_list proc~constructor_structure_list->proc~measure proc~constructor_structure_list->proc~set_start_time proc~evaluate_feature_calculator mod_feature_calculator::FeatureCalculator%evaluate_feature_calculator proc~evaluate_feature_calculator->proc~measure proc~evaluate_feature_calculator->proc~set_start_time proc~feature_calc_interface_feature_eval mod_feature_calc_interface::feature_calc_interface_feature_eval proc~feature_calc_interface_feature_eval->proc~measure proc~feature_calc_interface_feature_eval->proc~set_start_time proc~feature_calc_interface_feature_eval->proc~evaluate_feature_calculator proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~measure proc~output_files_and_cost->proc~set_start_time proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~output_files_and_cost->proc~predict_multiple_structures proc~prepare_cost_calculation_epoch mod_cost_calculator::CostCalculator%prepare_cost_calculation_epoch proc~output_files_and_cost->proc~prepare_cost_calculation_epoch proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~output_files_and_cost->proc~report_cost_epoch proc~post_processing_2g_single_structure mod_post_processing_2g_single_structure::post_processing_2g_single_structure proc~post_processing_2g_single_structure->proc~measure proc~post_processing_2g_single_structure->proc~set_start_time proc~post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure::post_processing_wrapper_single_structure proc~post_processing_wrapper_single_structure->proc~measure proc~post_processing_wrapper_single_structure->proc~set_start_time proc~post_processing_wrapper_single_structure->proc~calc_atomic_properties proc~post_processing_wrapper_single_structure->proc~calculate_charges_4g_single_structure proc~post_processing_wrapper_single_structure->proc~calculate_short_range_de_dq_4g_single_structure proc~post_processing_wrapper_single_structure->proc~post_processing_2g_single_structure proc~post_processing_3g_single_structure_electrostatics mod_post_processing_3g_single_structure::post_processing_3g_single_structure_electrostatics proc~post_processing_wrapper_single_structure->proc~post_processing_3g_single_structure_electrostatics proc~post_processing_4g_single_structure mod_post_processing_4g_single_structure::post_processing_4g_single_structure proc~post_processing_wrapper_single_structure->proc~post_processing_4g_single_structure proc~predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures::predict_4g_charges_training_qeq_multiple_structures proc~predict_4g_charges_training_qeq_multiple_structures->proc~measure proc~predict_4g_charges_training_qeq_multiple_structures->proc~set_start_time proc~predict_structure_batch mod_structure_batch_iterator::StructureBatchIterator%predict_structure_batch proc~predict_4g_charges_training_qeq_multiple_structures->proc~predict_structure_batch proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~measure proc~predict_mode->proc~set_start_time proc~predict_mode->proc~evaluate_feature_calculator proc~predict_mode->proc~predict_multiple_structures proc~predict_multiple_structures->proc~measure proc~predict_multiple_structures->proc~set_start_time proc~predict_multiple_structures->proc~post_processing_wrapper_single_structure proc~predict_multiple_structures->proc~predict_structure_batch proc~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~measure proc~predict_structure_interface->proc~reset_all proc~predict_structure_interface->proc~set_start_time proc~predict_single_structure mod_predict_single_structure::predict_single_structure proc~predict_structure_interface->proc~predict_single_structure proc~prepare_cost_calculation_epoch->proc~measure proc~prepare_cost_calculation_epoch->proc~set_start_time proc~prepare_feature_calculator_get_neighbor_list_info mod_feature_calc_interface::prepare_feature_calculator_get_neighbor_list_info proc~prepare_feature_calculator_get_neighbor_list_info->proc~measure proc~prepare_feature_calculator_get_neighbor_list_info->proc~set_start_time proc~print_epoch_timing_to_stdout mod_cost_epoch::print_epoch_timing_to_stdout proc~print_epoch_timing_to_stdout->proc~measure proc~print_epoch_timing_to_stdout->proc~set_start_time proc~reallocate_features_and_derivatives mod_feature_calculator::FeatureCalculator%reallocate_features_and_derivatives proc~reallocate_features_and_derivatives->proc~measure proc~reallocate_features_and_derivatives->proc~set_start_time proc~report_cost_epoch->proc~measure proc~report_cost_epoch->proc~set_start_time proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~report_cost_epoch->proc~write_outfiles_all_models proc~runner_interface_calc_screening mod_runner_interface_bindings::runner_interface_calc_screening proc~runner_interface_calc_screening->proc~measure proc~runner_interface_calc_screening->proc~set_start_time proc~runner_interface_compute_charges_4g mod_runner_interface_bindings::runner_interface_compute_charges_4g proc~runner_interface_compute_charges_4g->proc~measure proc~runner_interface_compute_charges_4g->proc~set_start_time proc~runner_interface_compute_charges_4g->proc~calculate_charges_4g_single_structure proc~runner_interface_evaluate_electrostatics_3g_part_1 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_3g_part_1 proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~measure proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~set_start_time proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~calculate_electrostatics_3g_single_structure_part_1 proc~runner_interface_evaluate_electrostatics_3g_part_2 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_3g_part_2 proc~runner_interface_evaluate_electrostatics_3g_part_2->proc~measure proc~runner_interface_evaluate_electrostatics_3g_part_2->proc~set_start_time proc~runner_interface_evaluate_electrostatics_3g_part_2->proc~calculate_electrostatics_3g_single_structure_part_2 proc~runner_interface_evaluate_electrostatics_4g_part_1 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_4g_part_1 proc~runner_interface_evaluate_electrostatics_4g_part_1->proc~measure proc~runner_interface_evaluate_electrostatics_4g_part_1->proc~set_start_time proc~runner_interface_evaluate_electrostatics_4g_part_1->proc~calculate_electrostatics_4g_single_structure_part_1 proc~runner_interface_evaluate_electrostatics_4g_part_2 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_4g_part_2 proc~runner_interface_evaluate_electrostatics_4g_part_2->proc~measure proc~runner_interface_evaluate_electrostatics_4g_part_2->proc~set_start_time proc~runner_interface_evaluate_electrostatics_4g_part_2->proc~calculate_electrostatics_4g_single_structure_part_2 proc~runner_interface_extrapolation_warnings mod_runner_interface_bindings::runner_interface_extrapolation_warnings proc~runner_interface_extrapolation_warnings->proc~measure proc~runner_interface_extrapolation_warnings->proc~set_start_time proc~runner_interface_finalize_step mod_runner_interface_bindings::runner_interface_finalize_step proc~runner_interface_finalize_step->proc~reset_all proc~runner_interface_hirshfeld_vdw mod_runner_interface_bindings::runner_interface_hirshfeld_vdw proc~runner_interface_hirshfeld_vdw->proc~measure proc~runner_interface_hirshfeld_vdw->proc~set_start_time proc~runner_interface_init mod_runner_interface_bindings::runner_interface_init proc~runner_interface_init->proc~measure proc~runner_interface_init->proc~set_start_time proc~runner_interface_short_range mod_runner_interface_bindings::runner_interface_short_range proc~runner_interface_short_range->proc~measure proc~runner_interface_short_range->proc~set_start_time proc~runner_interface_short_range->proc~calc_atomic_properties proc~runner_interface_short_range->proc~post_processing_2g_single_structure proc~runner_interface_short_range_4g mod_runner_interface_bindings::runner_interface_short_range_4g proc~runner_interface_short_range_4g->proc~measure proc~runner_interface_short_range_4g->proc~set_start_time proc~runner_interface_short_range_4g->proc~calc_atomic_properties proc~runner_interface_short_range_4g->proc~calculate_short_range_de_dq_4g_single_structure proc~runner_interface_short_range_4g->proc~post_processing_2g_single_structure proc~runner_interface_two_body mod_runner_interface_bindings::runner_interface_two_body proc~runner_interface_two_body->proc~measure proc~runner_interface_two_body->proc~set_start_time proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists mod_lammps_interface::runner_lammps_interface_transfer_atoms_and_neighbor_lists proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists->proc~measure proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists->proc~set_start_time proc~set_features_and_derivatives_to_zero mod_feature_calculator::FeatureCalculator%set_features_and_derivatives_to_zero proc~set_features_and_derivatives_to_zero->proc~measure proc~set_features_and_derivatives_to_zero->proc~set_start_time proc~train_4g_atomic_charges_structure_batch mod_train_4g_atomic_charges_structure_batch::train_4g_atomic_charges_structure_batch proc~train_4g_atomic_charges_structure_batch->proc~measure proc~train_4g_atomic_charges_structure_batch->proc~set_start_time proc~train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms::train_atomic_property_multiple_atoms proc~train_atomic_property_multiple_atoms->proc~measure proc~train_atomic_property_multiple_atoms->proc~set_start_time proc~train_energy_multiple_structures mod_train_energy_multiple_structures::train_energy_multiple_structures proc~train_energy_multiple_structures->proc~measure proc~train_energy_multiple_structures->proc~set_start_time proc~train_forces_multiple_structures mod_train_forces_multiple_structures::train_forces_multiple_structures proc~train_forces_multiple_structures->proc~measure proc~train_forces_multiple_structures->proc~set_start_time proc~train_forces_multiple_structures->proc~train_energy_multiple_structures proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_loop_4g_charges->proc~measure proc~train_loop_4g_charges->proc~set_start_time proc~train_loop_4g_charges->proc~evaluate_feature_calculator proc~train_loop_4g_charges->proc~print_epoch_timing_to_stdout proc~train_loop_4g_charges->proc~train_4g_atomic_charges_structure_batch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_loop_atomic_property->proc~measure proc~train_loop_atomic_property->proc~set_start_time proc~train_loop_atomic_property->proc~evaluate_feature_calculator proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_atomic_property->proc~print_epoch_timing_to_stdout proc~train_loop_atomic_property->proc~train_atomic_property_multiple_atoms proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~measure proc~train_loop_short_range->proc~set_start_time proc~train_loop_short_range->proc~evaluate_feature_calculator proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~print_epoch_timing_to_stdout proc~train_loop_short_range->proc~train_energy_multiple_structures proc~train_loop_short_range->proc~train_forces_multiple_structures proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures::predict_qeq_feature_calculator_multiple_structures proc~train_loop_short_range->proc~predict_qeq_feature_calculator_multiple_structures proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~measure proc~train_mode->proc~set_start_time proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range proc~precalc_nl_deriv_features_single_chunk mod_precalc_nl_deriv_features_single_chunk::precalc_nl_deriv_features_single_chunk proc~train_mode->proc~precalc_nl_deriv_features_single_chunk proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~train_mode->proc~predict_all_chunks proc~dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks::dataset_statistics_chi_all_chunks proc~train_mode->proc~dataset_statistics_chi_all_chunks proc~feature_scaling_and_prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::feature_scaling_and_prediction_statistics_all_chunks proc~train_mode->proc~feature_scaling_and_prediction_statistics_all_chunks proc~train_mode->proc~predict_qeq_feature_calculator_multiple_structures proc~write_outfiles_all_models->proc~measure proc~write_outfiles_all_models->proc~set_start_time program~runner RuNNer program~runner->proc~measure program~runner->proc~set_start_time program~runner->proc~predict_mode program~runner->proc~train_mode proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks program~runner->proc~precompute_features_all_chunks proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks program~runner->proc~precompute_global_features_all_chunks interface~featuremapneighborlist mod_feature_map_neighborlist::FeatureMapNeighborList interface~featuremapneighborlist->proc~constructor_structure_list proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 mod_feature_map_scaling_all_chunks::determine_scaling_factor_and_centering_subtrahend_all_chunks proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~evaluate_feature_calculator proc~output_files_and_cost_4g_charges->proc~predict_4g_charges_training_qeq_multiple_structures proc~output_files_and_cost_4g_charges->proc~prepare_cost_calculation_epoch proc~output_files_and_cost_4g_charges->proc~report_cost_epoch proc~output_files_and_cost_4g_short_range->proc~prepare_cost_calculation_epoch proc~output_files_and_cost_4g_short_range->proc~report_cost_epoch proc~predict_4g_short_range_training_qeq_multiple_structures mod_predict_4g_short_range_training_qeq_multiple_structures::predict_4g_short_range_training_qeq_multiple_structures proc~output_files_and_cost_4g_short_range->proc~predict_4g_short_range_training_qeq_multiple_structures proc~post_processing_3g_single_structure_electrostatics->proc~calculate_electrostatics_3g_single_structure_part_1 proc~post_processing_3g_single_structure_electrostatics->proc~calculate_electrostatics_3g_single_structure_part_2 proc~post_processing_4g_single_structure->proc~calculate_electrostatics_4g_single_structure_part_1 proc~post_processing_4g_single_structure->proc~calculate_electrostatics_4g_single_structure_part_2 proc~precalc_nl_deriv_features_single_chunk->proc~evaluate_feature_calculator proc~precompute_features_all_chunks->proc~evaluate_feature_calculator proc~predict_4g_no_force_trick_single_structure mod_predict_4g_no_force_trick_single_structure::predict_4g_no_force_trick_single_structure proc~predict_4g_no_force_trick_single_structure->proc~calc_atomic_properties proc~predict_4g_short_range_training_qeq_single_structure mod_predict_4g_short_range_training_qeq_single_structure::predict_4g_short_range_training_qeq_single_structure proc~predict_4g_no_force_trick_single_structure->proc~predict_4g_short_range_training_qeq_single_structure proc~predict_4g_short_range_training_qeq_single_structure->proc~post_processing_2g_single_structure proc~predict_all_chunks->proc~predict_multiple_structures proc~predict_single_structure->proc~calc_atomic_properties proc~predict_single_structure->proc~evaluate_feature_calculator proc~predict_single_structure->proc~post_processing_wrapper_single_structure proc~predict_structure_batch->proc~calc_atomic_properties proc~predict_structure_batch->proc~evaluate_feature_calculator proc~runner_interface_reset mod_runner_interface_bindings::runner_interface_reset proc~runner_interface_reset->proc~runner_interface_finalize_step proc~runner_lammps_interface_init mod_lammps_interface::runner_lammps_interface_init proc~runner_lammps_interface_init->proc~runner_interface_init proc~update_dataset_statistics_chi_multiple_structures mod_dataset_statistics::update_dataset_statistics_chi_multiple_structures proc~update_dataset_statistics_chi_multiple_structures->proc~evaluate_feature_calculator proc~update_prediction_statistics_multiple_structures mod_prediction_statistics::update_prediction_statistics_multiple_structures proc~update_prediction_statistics_multiple_structures->proc~calc_atomic_properties proc~update_prediction_statistics_multiple_structures->proc~evaluate_feature_calculator proc~dataset_statistics_chi_all_chunks->proc~update_dataset_statistics_chi_multiple_structures proc~feature_scaling_and_prediction_statistics_all_chunks->proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 proc~prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::prediction_statistics_all_chunks proc~feature_scaling_and_prediction_statistics_all_chunks->proc~prediction_statistics_all_chunks proc~predict_4g_short_range_training_qeq_multiple_structures->proc~predict_4g_short_range_training_qeq_single_structure proc~predict_4g_short_range_training_qeq_multiple_structures->proc~predict_structure_batch proc~predict_qeq_feature_calculator_multiple_structures->proc~predict_structure_batch proc~prediction_statistics_all_chunks->proc~predict_structure_batch proc~precompute_global_features_all_chunks->proc~predict_qeq_feature_calculator_multiple_structures

subroutine set_start_time

subroutine set_start_time( &
    self, &
    identifier, &
    cpu, &
    wall &
)

This subroutine sets the start time for a given identifier

All timings between set_start_time and measure, for a given identifier, are accumulated

Arguments

  • self : class(TimerInfo) [inout]
  • identifier : character [in]
  • cpu : real(DP) [out]– Current (total) CPU time in seconds
  • wall : real(DP) [out]– UNIX time in seconds

Called By

proc~~set_start_time~~CalledByGraph proc~set_start_time mod_timer::TimerInfo%set_start_time proc~calc_atomic_properties mod_calc_atomic_properties::calc_atomic_properties proc~calc_atomic_properties->proc~set_start_time proc~calculate_charges_4g_single_structure mod_evaluate_4g_single_structure::calculate_charges_4g_single_structure proc~calculate_charges_4g_single_structure->proc~set_start_time proc~calculate_electrostatics_3g_single_structure_part_1 mod_evaluate_electrostatics_3g_single_structure::calculate_electrostatics_3g_single_structure_part_1 proc~calculate_electrostatics_3g_single_structure_part_1->proc~set_start_time proc~calculate_electrostatics_3g_single_structure_part_2 mod_evaluate_electrostatics_3g_single_structure::calculate_electrostatics_3g_single_structure_part_2 proc~calculate_electrostatics_3g_single_structure_part_2->proc~set_start_time proc~calculate_electrostatics_4g_single_structure_part_1 mod_evaluate_4g_single_structure::calculate_electrostatics_4g_single_structure_part_1 proc~calculate_electrostatics_4g_single_structure_part_1->proc~set_start_time proc~calculate_electrostatics_4g_single_structure_part_2 mod_evaluate_4g_single_structure::calculate_electrostatics_4g_single_structure_part_2 proc~calculate_electrostatics_4g_single_structure_part_2->proc~set_start_time proc~calculate_features_and_derivatives_from_atom_allocated mod_feature_calculator::FeatureCalculator%calculate_features_and_derivatives_from_atom_allocated proc~calculate_features_and_derivatives_from_atom_allocated->proc~set_start_time proc~calculate_short_range_de_dq_4g_single_structure mod_evaluate_4g_single_structure::calculate_short_range_de_dq_4g_single_structure proc~calculate_short_range_de_dq_4g_single_structure->proc~set_start_time proc~constructor_structure_list mod_feature_map_neighborlist::constructor_structure_list proc~constructor_structure_list->proc~set_start_time proc~evaluate_feature_calculator mod_feature_calculator::FeatureCalculator%evaluate_feature_calculator proc~evaluate_feature_calculator->proc~set_start_time proc~feature_calc_interface_feature_eval mod_feature_calc_interface::feature_calc_interface_feature_eval proc~feature_calc_interface_feature_eval->proc~set_start_time proc~feature_calc_interface_feature_eval->proc~evaluate_feature_calculator proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~set_start_time proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~output_files_and_cost->proc~predict_multiple_structures proc~prepare_cost_calculation_epoch mod_cost_calculator::CostCalculator%prepare_cost_calculation_epoch proc~output_files_and_cost->proc~prepare_cost_calculation_epoch proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~output_files_and_cost->proc~report_cost_epoch proc~post_processing_2g_single_structure mod_post_processing_2g_single_structure::post_processing_2g_single_structure proc~post_processing_2g_single_structure->proc~set_start_time proc~post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure::post_processing_wrapper_single_structure proc~post_processing_wrapper_single_structure->proc~set_start_time proc~post_processing_wrapper_single_structure->proc~calc_atomic_properties proc~post_processing_wrapper_single_structure->proc~calculate_charges_4g_single_structure proc~post_processing_wrapper_single_structure->proc~calculate_short_range_de_dq_4g_single_structure proc~post_processing_wrapper_single_structure->proc~post_processing_2g_single_structure proc~post_processing_3g_single_structure_electrostatics mod_post_processing_3g_single_structure::post_processing_3g_single_structure_electrostatics proc~post_processing_wrapper_single_structure->proc~post_processing_3g_single_structure_electrostatics proc~post_processing_4g_single_structure mod_post_processing_4g_single_structure::post_processing_4g_single_structure proc~post_processing_wrapper_single_structure->proc~post_processing_4g_single_structure proc~predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures::predict_4g_charges_training_qeq_multiple_structures proc~predict_4g_charges_training_qeq_multiple_structures->proc~set_start_time proc~predict_structure_batch mod_structure_batch_iterator::StructureBatchIterator%predict_structure_batch proc~predict_4g_charges_training_qeq_multiple_structures->proc~predict_structure_batch proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~set_start_time proc~predict_mode->proc~evaluate_feature_calculator proc~predict_mode->proc~predict_multiple_structures proc~predict_multiple_structures->proc~set_start_time proc~predict_multiple_structures->proc~post_processing_wrapper_single_structure proc~predict_multiple_structures->proc~predict_structure_batch proc~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~set_start_time proc~predict_single_structure mod_predict_single_structure::predict_single_structure proc~predict_structure_interface->proc~predict_single_structure proc~prepare_cost_calculation_epoch->proc~set_start_time proc~prepare_feature_calculator_get_neighbor_list_info mod_feature_calc_interface::prepare_feature_calculator_get_neighbor_list_info proc~prepare_feature_calculator_get_neighbor_list_info->proc~set_start_time proc~print_epoch_timing_to_stdout mod_cost_epoch::print_epoch_timing_to_stdout proc~print_epoch_timing_to_stdout->proc~set_start_time proc~reallocate_features_and_derivatives mod_feature_calculator::FeatureCalculator%reallocate_features_and_derivatives proc~reallocate_features_and_derivatives->proc~set_start_time proc~report_cost_epoch->proc~set_start_time proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~report_cost_epoch->proc~write_outfiles_all_models proc~runner_interface_calc_screening mod_runner_interface_bindings::runner_interface_calc_screening proc~runner_interface_calc_screening->proc~set_start_time proc~runner_interface_compute_charges_4g mod_runner_interface_bindings::runner_interface_compute_charges_4g proc~runner_interface_compute_charges_4g->proc~set_start_time proc~runner_interface_compute_charges_4g->proc~calculate_charges_4g_single_structure proc~runner_interface_evaluate_electrostatics_3g_part_1 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_3g_part_1 proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~set_start_time proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~calculate_electrostatics_3g_single_structure_part_1 proc~runner_interface_evaluate_electrostatics_3g_part_2 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_3g_part_2 proc~runner_interface_evaluate_electrostatics_3g_part_2->proc~set_start_time proc~runner_interface_evaluate_electrostatics_3g_part_2->proc~calculate_electrostatics_3g_single_structure_part_2 proc~runner_interface_evaluate_electrostatics_4g_part_1 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_4g_part_1 proc~runner_interface_evaluate_electrostatics_4g_part_1->proc~set_start_time proc~runner_interface_evaluate_electrostatics_4g_part_1->proc~calculate_electrostatics_4g_single_structure_part_1 proc~runner_interface_evaluate_electrostatics_4g_part_2 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_4g_part_2 proc~runner_interface_evaluate_electrostatics_4g_part_2->proc~set_start_time proc~runner_interface_evaluate_electrostatics_4g_part_2->proc~calculate_electrostatics_4g_single_structure_part_2 proc~runner_interface_extrapolation_warnings mod_runner_interface_bindings::runner_interface_extrapolation_warnings proc~runner_interface_extrapolation_warnings->proc~set_start_time proc~runner_interface_hirshfeld_vdw mod_runner_interface_bindings::runner_interface_hirshfeld_vdw proc~runner_interface_hirshfeld_vdw->proc~set_start_time proc~runner_interface_init mod_runner_interface_bindings::runner_interface_init proc~runner_interface_init->proc~set_start_time proc~runner_interface_short_range mod_runner_interface_bindings::runner_interface_short_range proc~runner_interface_short_range->proc~set_start_time proc~runner_interface_short_range->proc~calc_atomic_properties proc~runner_interface_short_range->proc~post_processing_2g_single_structure proc~runner_interface_short_range_4g mod_runner_interface_bindings::runner_interface_short_range_4g proc~runner_interface_short_range_4g->proc~set_start_time proc~runner_interface_short_range_4g->proc~calc_atomic_properties proc~runner_interface_short_range_4g->proc~calculate_short_range_de_dq_4g_single_structure proc~runner_interface_short_range_4g->proc~post_processing_2g_single_structure proc~runner_interface_two_body mod_runner_interface_bindings::runner_interface_two_body proc~runner_interface_two_body->proc~set_start_time proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists mod_lammps_interface::runner_lammps_interface_transfer_atoms_and_neighbor_lists proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists->proc~set_start_time proc~set_features_and_derivatives_to_zero mod_feature_calculator::FeatureCalculator%set_features_and_derivatives_to_zero proc~set_features_and_derivatives_to_zero->proc~set_start_time proc~train_4g_atomic_charges_structure_batch mod_train_4g_atomic_charges_structure_batch::train_4g_atomic_charges_structure_batch proc~train_4g_atomic_charges_structure_batch->proc~set_start_time proc~train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms::train_atomic_property_multiple_atoms proc~train_atomic_property_multiple_atoms->proc~set_start_time proc~train_energy_multiple_structures mod_train_energy_multiple_structures::train_energy_multiple_structures proc~train_energy_multiple_structures->proc~set_start_time proc~train_forces_multiple_structures mod_train_forces_multiple_structures::train_forces_multiple_structures proc~train_forces_multiple_structures->proc~set_start_time proc~train_forces_multiple_structures->proc~train_energy_multiple_structures proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_loop_4g_charges->proc~set_start_time proc~train_loop_4g_charges->proc~evaluate_feature_calculator proc~train_loop_4g_charges->proc~print_epoch_timing_to_stdout proc~train_loop_4g_charges->proc~train_4g_atomic_charges_structure_batch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_loop_atomic_property->proc~set_start_time proc~train_loop_atomic_property->proc~evaluate_feature_calculator proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_atomic_property->proc~print_epoch_timing_to_stdout proc~train_loop_atomic_property->proc~train_atomic_property_multiple_atoms proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~set_start_time proc~train_loop_short_range->proc~evaluate_feature_calculator proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~print_epoch_timing_to_stdout proc~train_loop_short_range->proc~train_energy_multiple_structures proc~train_loop_short_range->proc~train_forces_multiple_structures proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures::predict_qeq_feature_calculator_multiple_structures proc~train_loop_short_range->proc~predict_qeq_feature_calculator_multiple_structures proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~set_start_time proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range proc~precalc_nl_deriv_features_single_chunk mod_precalc_nl_deriv_features_single_chunk::precalc_nl_deriv_features_single_chunk proc~train_mode->proc~precalc_nl_deriv_features_single_chunk proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~train_mode->proc~predict_all_chunks proc~dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks::dataset_statistics_chi_all_chunks proc~train_mode->proc~dataset_statistics_chi_all_chunks proc~feature_scaling_and_prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::feature_scaling_and_prediction_statistics_all_chunks proc~train_mode->proc~feature_scaling_and_prediction_statistics_all_chunks proc~train_mode->proc~predict_qeq_feature_calculator_multiple_structures proc~write_outfiles_all_models->proc~set_start_time program~runner RuNNer program~runner->proc~set_start_time program~runner->proc~predict_mode program~runner->proc~train_mode proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks program~runner->proc~precompute_features_all_chunks proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks program~runner->proc~precompute_global_features_all_chunks interface~featuremapneighborlist mod_feature_map_neighborlist::FeatureMapNeighborList interface~featuremapneighborlist->proc~constructor_structure_list proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 mod_feature_map_scaling_all_chunks::determine_scaling_factor_and_centering_subtrahend_all_chunks proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~evaluate_feature_calculator proc~output_files_and_cost_4g_charges->proc~predict_4g_charges_training_qeq_multiple_structures proc~output_files_and_cost_4g_charges->proc~prepare_cost_calculation_epoch proc~output_files_and_cost_4g_charges->proc~report_cost_epoch proc~output_files_and_cost_4g_short_range->proc~prepare_cost_calculation_epoch proc~output_files_and_cost_4g_short_range->proc~report_cost_epoch proc~predict_4g_short_range_training_qeq_multiple_structures mod_predict_4g_short_range_training_qeq_multiple_structures::predict_4g_short_range_training_qeq_multiple_structures proc~output_files_and_cost_4g_short_range->proc~predict_4g_short_range_training_qeq_multiple_structures proc~post_processing_3g_single_structure_electrostatics->proc~calculate_electrostatics_3g_single_structure_part_1 proc~post_processing_3g_single_structure_electrostatics->proc~calculate_electrostatics_3g_single_structure_part_2 proc~post_processing_4g_single_structure->proc~calculate_electrostatics_4g_single_structure_part_1 proc~post_processing_4g_single_structure->proc~calculate_electrostatics_4g_single_structure_part_2 proc~precalc_nl_deriv_features_single_chunk->proc~evaluate_feature_calculator proc~precompute_features_all_chunks->proc~evaluate_feature_calculator proc~predict_4g_no_force_trick_single_structure mod_predict_4g_no_force_trick_single_structure::predict_4g_no_force_trick_single_structure proc~predict_4g_no_force_trick_single_structure->proc~calc_atomic_properties proc~predict_4g_short_range_training_qeq_single_structure mod_predict_4g_short_range_training_qeq_single_structure::predict_4g_short_range_training_qeq_single_structure proc~predict_4g_no_force_trick_single_structure->proc~predict_4g_short_range_training_qeq_single_structure proc~predict_4g_short_range_training_qeq_single_structure->proc~post_processing_2g_single_structure proc~predict_all_chunks->proc~predict_multiple_structures proc~predict_single_structure->proc~calc_atomic_properties proc~predict_single_structure->proc~evaluate_feature_calculator proc~predict_single_structure->proc~post_processing_wrapper_single_structure proc~predict_structure_batch->proc~calc_atomic_properties proc~predict_structure_batch->proc~evaluate_feature_calculator proc~runner_lammps_interface_init mod_lammps_interface::runner_lammps_interface_init proc~runner_lammps_interface_init->proc~runner_interface_init proc~update_dataset_statistics_chi_multiple_structures mod_dataset_statistics::update_dataset_statistics_chi_multiple_structures proc~update_dataset_statistics_chi_multiple_structures->proc~evaluate_feature_calculator proc~update_prediction_statistics_multiple_structures mod_prediction_statistics::update_prediction_statistics_multiple_structures proc~update_prediction_statistics_multiple_structures->proc~calc_atomic_properties proc~update_prediction_statistics_multiple_structures->proc~evaluate_feature_calculator proc~dataset_statistics_chi_all_chunks->proc~update_dataset_statistics_chi_multiple_structures proc~feature_scaling_and_prediction_statistics_all_chunks->proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 proc~prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::prediction_statistics_all_chunks proc~feature_scaling_and_prediction_statistics_all_chunks->proc~prediction_statistics_all_chunks proc~predict_4g_short_range_training_qeq_multiple_structures->proc~predict_4g_short_range_training_qeq_single_structure proc~predict_4g_short_range_training_qeq_multiple_structures->proc~predict_structure_batch proc~predict_qeq_feature_calculator_multiple_structures->proc~predict_structure_batch proc~prediction_statistics_all_chunks->proc~predict_structure_batch proc~precompute_global_features_all_chunks->proc~predict_qeq_feature_calculator_multiple_structures

subroutine measure

subroutine measure( &
    self, &
    identifier, &
    cpu, &
    wall &
)

Measures the time between set_start_time and measure

All timings between set_start_time and measure are accumulated and the number of calls to measure is counted. If no start time was set before, the subroutine will fail. The identifier must be the same as in set_start_time. The CPU and wall time since the last set_start_time is returned. If measure was called more often than set_start_time, the subroutine will fail, too.

Arguments

  • self : class(TimerInfo) [inout]
  • identifier : character [in]– Identifier for the measurement. Must be the same as in set_start_time.
  • cpu : real(DP) [out]– CPU time since last set_start_time
  • wall : real(DP) [out]– Wall time since last set_start_time

Called By

proc~~measure~~CalledByGraph proc~measure mod_timer::TimerInfo%measure proc~calc_atomic_properties mod_calc_atomic_properties::calc_atomic_properties proc~calc_atomic_properties->proc~measure proc~calculate_charges_4g_single_structure mod_evaluate_4g_single_structure::calculate_charges_4g_single_structure proc~calculate_charges_4g_single_structure->proc~measure proc~calculate_electrostatics_3g_single_structure_part_1 mod_evaluate_electrostatics_3g_single_structure::calculate_electrostatics_3g_single_structure_part_1 proc~calculate_electrostatics_3g_single_structure_part_1->proc~measure proc~calculate_electrostatics_3g_single_structure_part_2 mod_evaluate_electrostatics_3g_single_structure::calculate_electrostatics_3g_single_structure_part_2 proc~calculate_electrostatics_3g_single_structure_part_2->proc~measure proc~calculate_electrostatics_4g_single_structure_part_1 mod_evaluate_4g_single_structure::calculate_electrostatics_4g_single_structure_part_1 proc~calculate_electrostatics_4g_single_structure_part_1->proc~measure proc~calculate_electrostatics_4g_single_structure_part_2 mod_evaluate_4g_single_structure::calculate_electrostatics_4g_single_structure_part_2 proc~calculate_electrostatics_4g_single_structure_part_2->proc~measure proc~calculate_features_and_derivatives_from_atom_allocated mod_feature_calculator::FeatureCalculator%calculate_features_and_derivatives_from_atom_allocated proc~calculate_features_and_derivatives_from_atom_allocated->proc~measure proc~calculate_short_range_de_dq_4g_single_structure mod_evaluate_4g_single_structure::calculate_short_range_de_dq_4g_single_structure proc~calculate_short_range_de_dq_4g_single_structure->proc~measure proc~constructor_structure_list mod_feature_map_neighborlist::constructor_structure_list proc~constructor_structure_list->proc~measure proc~evaluate_feature_calculator mod_feature_calculator::FeatureCalculator%evaluate_feature_calculator proc~evaluate_feature_calculator->proc~measure proc~feature_calc_interface_feature_eval mod_feature_calc_interface::feature_calc_interface_feature_eval proc~feature_calc_interface_feature_eval->proc~measure proc~feature_calc_interface_feature_eval->proc~evaluate_feature_calculator proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~measure proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~output_files_and_cost->proc~predict_multiple_structures proc~prepare_cost_calculation_epoch mod_cost_calculator::CostCalculator%prepare_cost_calculation_epoch proc~output_files_and_cost->proc~prepare_cost_calculation_epoch proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~output_files_and_cost->proc~report_cost_epoch proc~post_processing_2g_single_structure mod_post_processing_2g_single_structure::post_processing_2g_single_structure proc~post_processing_2g_single_structure->proc~measure proc~post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure::post_processing_wrapper_single_structure proc~post_processing_wrapper_single_structure->proc~measure proc~post_processing_wrapper_single_structure->proc~calc_atomic_properties proc~post_processing_wrapper_single_structure->proc~calculate_charges_4g_single_structure proc~post_processing_wrapper_single_structure->proc~calculate_short_range_de_dq_4g_single_structure proc~post_processing_wrapper_single_structure->proc~post_processing_2g_single_structure proc~post_processing_3g_single_structure_electrostatics mod_post_processing_3g_single_structure::post_processing_3g_single_structure_electrostatics proc~post_processing_wrapper_single_structure->proc~post_processing_3g_single_structure_electrostatics proc~post_processing_4g_single_structure mod_post_processing_4g_single_structure::post_processing_4g_single_structure proc~post_processing_wrapper_single_structure->proc~post_processing_4g_single_structure proc~predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures::predict_4g_charges_training_qeq_multiple_structures proc~predict_4g_charges_training_qeq_multiple_structures->proc~measure proc~predict_structure_batch mod_structure_batch_iterator::StructureBatchIterator%predict_structure_batch proc~predict_4g_charges_training_qeq_multiple_structures->proc~predict_structure_batch proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~measure proc~predict_mode->proc~evaluate_feature_calculator proc~predict_mode->proc~predict_multiple_structures proc~predict_multiple_structures->proc~measure proc~predict_multiple_structures->proc~post_processing_wrapper_single_structure proc~predict_multiple_structures->proc~predict_structure_batch proc~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~measure proc~predict_single_structure mod_predict_single_structure::predict_single_structure proc~predict_structure_interface->proc~predict_single_structure proc~prepare_cost_calculation_epoch->proc~measure proc~prepare_feature_calculator_get_neighbor_list_info mod_feature_calc_interface::prepare_feature_calculator_get_neighbor_list_info proc~prepare_feature_calculator_get_neighbor_list_info->proc~measure proc~print_epoch_timing_to_stdout mod_cost_epoch::print_epoch_timing_to_stdout proc~print_epoch_timing_to_stdout->proc~measure proc~reallocate_features_and_derivatives mod_feature_calculator::FeatureCalculator%reallocate_features_and_derivatives proc~reallocate_features_and_derivatives->proc~measure proc~report_cost_epoch->proc~measure proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~report_cost_epoch->proc~write_outfiles_all_models proc~runner_interface_calc_screening mod_runner_interface_bindings::runner_interface_calc_screening proc~runner_interface_calc_screening->proc~measure proc~runner_interface_compute_charges_4g mod_runner_interface_bindings::runner_interface_compute_charges_4g proc~runner_interface_compute_charges_4g->proc~measure proc~runner_interface_compute_charges_4g->proc~calculate_charges_4g_single_structure proc~runner_interface_evaluate_electrostatics_3g_part_1 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_3g_part_1 proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~measure proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~calculate_electrostatics_3g_single_structure_part_1 proc~runner_interface_evaluate_electrostatics_3g_part_2 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_3g_part_2 proc~runner_interface_evaluate_electrostatics_3g_part_2->proc~measure proc~runner_interface_evaluate_electrostatics_3g_part_2->proc~calculate_electrostatics_3g_single_structure_part_2 proc~runner_interface_evaluate_electrostatics_4g_part_1 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_4g_part_1 proc~runner_interface_evaluate_electrostatics_4g_part_1->proc~measure proc~runner_interface_evaluate_electrostatics_4g_part_1->proc~calculate_electrostatics_4g_single_structure_part_1 proc~runner_interface_evaluate_electrostatics_4g_part_2 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_4g_part_2 proc~runner_interface_evaluate_electrostatics_4g_part_2->proc~measure proc~runner_interface_evaluate_electrostatics_4g_part_2->proc~calculate_electrostatics_4g_single_structure_part_2 proc~runner_interface_extrapolation_warnings mod_runner_interface_bindings::runner_interface_extrapolation_warnings proc~runner_interface_extrapolation_warnings->proc~measure proc~runner_interface_hirshfeld_vdw mod_runner_interface_bindings::runner_interface_hirshfeld_vdw proc~runner_interface_hirshfeld_vdw->proc~measure proc~runner_interface_init mod_runner_interface_bindings::runner_interface_init proc~runner_interface_init->proc~measure proc~runner_interface_short_range mod_runner_interface_bindings::runner_interface_short_range proc~runner_interface_short_range->proc~measure proc~runner_interface_short_range->proc~calc_atomic_properties proc~runner_interface_short_range->proc~post_processing_2g_single_structure proc~runner_interface_short_range_4g mod_runner_interface_bindings::runner_interface_short_range_4g proc~runner_interface_short_range_4g->proc~measure proc~runner_interface_short_range_4g->proc~calc_atomic_properties proc~runner_interface_short_range_4g->proc~calculate_short_range_de_dq_4g_single_structure proc~runner_interface_short_range_4g->proc~post_processing_2g_single_structure proc~runner_interface_two_body mod_runner_interface_bindings::runner_interface_two_body proc~runner_interface_two_body->proc~measure proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists mod_lammps_interface::runner_lammps_interface_transfer_atoms_and_neighbor_lists proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists->proc~measure proc~set_features_and_derivatives_to_zero mod_feature_calculator::FeatureCalculator%set_features_and_derivatives_to_zero proc~set_features_and_derivatives_to_zero->proc~measure proc~train_4g_atomic_charges_structure_batch mod_train_4g_atomic_charges_structure_batch::train_4g_atomic_charges_structure_batch proc~train_4g_atomic_charges_structure_batch->proc~measure proc~train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms::train_atomic_property_multiple_atoms proc~train_atomic_property_multiple_atoms->proc~measure proc~train_energy_multiple_structures mod_train_energy_multiple_structures::train_energy_multiple_structures proc~train_energy_multiple_structures->proc~measure proc~train_forces_multiple_structures mod_train_forces_multiple_structures::train_forces_multiple_structures proc~train_forces_multiple_structures->proc~measure proc~train_forces_multiple_structures->proc~train_energy_multiple_structures proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_loop_4g_charges->proc~measure proc~train_loop_4g_charges->proc~evaluate_feature_calculator proc~train_loop_4g_charges->proc~print_epoch_timing_to_stdout proc~train_loop_4g_charges->proc~train_4g_atomic_charges_structure_batch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_loop_atomic_property->proc~measure proc~train_loop_atomic_property->proc~evaluate_feature_calculator proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_atomic_property->proc~print_epoch_timing_to_stdout proc~train_loop_atomic_property->proc~train_atomic_property_multiple_atoms proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~measure proc~train_loop_short_range->proc~evaluate_feature_calculator proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~print_epoch_timing_to_stdout proc~train_loop_short_range->proc~train_energy_multiple_structures proc~train_loop_short_range->proc~train_forces_multiple_structures proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures::predict_qeq_feature_calculator_multiple_structures proc~train_loop_short_range->proc~predict_qeq_feature_calculator_multiple_structures proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~measure proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range proc~precalc_nl_deriv_features_single_chunk mod_precalc_nl_deriv_features_single_chunk::precalc_nl_deriv_features_single_chunk proc~train_mode->proc~precalc_nl_deriv_features_single_chunk proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~train_mode->proc~predict_all_chunks proc~dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks::dataset_statistics_chi_all_chunks proc~train_mode->proc~dataset_statistics_chi_all_chunks proc~feature_scaling_and_prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::feature_scaling_and_prediction_statistics_all_chunks proc~train_mode->proc~feature_scaling_and_prediction_statistics_all_chunks proc~train_mode->proc~predict_qeq_feature_calculator_multiple_structures proc~write_outfiles_all_models->proc~measure program~runner RuNNer program~runner->proc~measure program~runner->proc~predict_mode program~runner->proc~train_mode proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks program~runner->proc~precompute_features_all_chunks proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks program~runner->proc~precompute_global_features_all_chunks interface~featuremapneighborlist mod_feature_map_neighborlist::FeatureMapNeighborList interface~featuremapneighborlist->proc~constructor_structure_list proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 mod_feature_map_scaling_all_chunks::determine_scaling_factor_and_centering_subtrahend_all_chunks proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~evaluate_feature_calculator proc~output_files_and_cost_4g_charges->proc~predict_4g_charges_training_qeq_multiple_structures proc~output_files_and_cost_4g_charges->proc~prepare_cost_calculation_epoch proc~output_files_and_cost_4g_charges->proc~report_cost_epoch proc~output_files_and_cost_4g_short_range->proc~prepare_cost_calculation_epoch proc~output_files_and_cost_4g_short_range->proc~report_cost_epoch proc~predict_4g_short_range_training_qeq_multiple_structures mod_predict_4g_short_range_training_qeq_multiple_structures::predict_4g_short_range_training_qeq_multiple_structures proc~output_files_and_cost_4g_short_range->proc~predict_4g_short_range_training_qeq_multiple_structures proc~post_processing_3g_single_structure_electrostatics->proc~calculate_electrostatics_3g_single_structure_part_1 proc~post_processing_3g_single_structure_electrostatics->proc~calculate_electrostatics_3g_single_structure_part_2 proc~post_processing_4g_single_structure->proc~calculate_electrostatics_4g_single_structure_part_1 proc~post_processing_4g_single_structure->proc~calculate_electrostatics_4g_single_structure_part_2 proc~precalc_nl_deriv_features_single_chunk->proc~evaluate_feature_calculator proc~precompute_features_all_chunks->proc~evaluate_feature_calculator proc~predict_4g_no_force_trick_single_structure mod_predict_4g_no_force_trick_single_structure::predict_4g_no_force_trick_single_structure proc~predict_4g_no_force_trick_single_structure->proc~calc_atomic_properties proc~predict_4g_short_range_training_qeq_single_structure mod_predict_4g_short_range_training_qeq_single_structure::predict_4g_short_range_training_qeq_single_structure proc~predict_4g_no_force_trick_single_structure->proc~predict_4g_short_range_training_qeq_single_structure proc~predict_4g_short_range_training_qeq_single_structure->proc~post_processing_2g_single_structure proc~predict_all_chunks->proc~predict_multiple_structures proc~predict_single_structure->proc~calc_atomic_properties proc~predict_single_structure->proc~evaluate_feature_calculator proc~predict_single_structure->proc~post_processing_wrapper_single_structure proc~predict_structure_batch->proc~calc_atomic_properties proc~predict_structure_batch->proc~evaluate_feature_calculator proc~runner_lammps_interface_init mod_lammps_interface::runner_lammps_interface_init proc~runner_lammps_interface_init->proc~runner_interface_init proc~update_dataset_statistics_chi_multiple_structures mod_dataset_statistics::update_dataset_statistics_chi_multiple_structures proc~update_dataset_statistics_chi_multiple_structures->proc~evaluate_feature_calculator proc~update_prediction_statistics_multiple_structures mod_prediction_statistics::update_prediction_statistics_multiple_structures proc~update_prediction_statistics_multiple_structures->proc~calc_atomic_properties proc~update_prediction_statistics_multiple_structures->proc~evaluate_feature_calculator proc~dataset_statistics_chi_all_chunks->proc~update_dataset_statistics_chi_multiple_structures proc~feature_scaling_and_prediction_statistics_all_chunks->proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 proc~prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::prediction_statistics_all_chunks proc~feature_scaling_and_prediction_statistics_all_chunks->proc~prediction_statistics_all_chunks proc~predict_4g_short_range_training_qeq_multiple_structures->proc~predict_4g_short_range_training_qeq_single_structure proc~predict_4g_short_range_training_qeq_multiple_structures->proc~predict_structure_batch proc~predict_qeq_feature_calculator_multiple_structures->proc~predict_structure_batch proc~prediction_statistics_all_chunks->proc~predict_structure_batch proc~precompute_global_features_all_chunks->proc~predict_qeq_feature_calculator_multiple_structures

subroutine reset_all

subroutine reset_all( &
    self &
)

Resets all measurements

Resets all measurements and resets the internal counter.

Arguments

Called By

proc~~reset_all~~CalledByGraph proc~reset_all mod_timer::TimerInfo%reset_all proc~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~reset_all proc~runner_interface_finalize_step mod_runner_interface_bindings::runner_interface_finalize_step proc~runner_interface_finalize_step->proc~reset_all proc~runner_interface_reset mod_runner_interface_bindings::runner_interface_reset proc~runner_interface_reset->proc~runner_interface_finalize_step

subroutine get

subroutine get( &
    self, &
    identifier, &
    cpu, &
    wall &
)

Returns the CPU and wall time for a given identifier.

Returns the CPU and/or wall time for a given identifier. If the identifier does not exist, the subroutine will fail. The identifier must be the same as in set_start_time and measure. At least one of cpu or wall must be present.

Arguments

  • self : class(TimerInfo) [inout]
  • identifier : character [in]– Identifier for the measurement. Must be the same as in set_start_time.
  • cpu : real(DP) [out]– Accumulated CPU time for the identifier
  • wall : real(DP) [out]– Accumulated wall time for the identifier

subroutine report_all

subroutine report_all( &
    self, &
    ldebug &
)

Reports the CPU and wall time for all identifiers.

Arguments

  • self : class(TimerInfo) [inout]
  • ldebug : logical [in]– If true, the output will be be printed to STDERR and prefixed with DEBUG_PREFIX. By default, it is printed to STDOUT.

Called By

proc~~report_all~~CalledByGraph proc~report_all mod_timer::TimerInfo%report_all proc~check_signal_collective mod_signal_handler::check_signal_collective proc~check_signal_collective->proc~report_all proc~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~report_all proc~runner_interface_finalize_step mod_runner_interface_bindings::runner_interface_finalize_step proc~runner_interface_finalize_step->proc~report_all program~runner RuNNer program~runner->proc~report_all program~runner->proc~check_signal_collective proc~precompute_coulomb_matrix_all_chunks mod_calculate_coulomb_matrix::precompute_coulomb_matrix_all_chunks program~runner->proc~precompute_coulomb_matrix_all_chunks proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks program~runner->proc~precompute_features_all_chunks proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks program~runner->proc~precompute_global_features_all_chunks proc~predict_mode mod_predict_mode::predict_mode program~runner->proc~predict_mode proc~train_mode mod_train_mode::train_mode program~runner->proc~train_mode proc~dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks::dataset_statistics_chi_all_chunks proc~dataset_statistics_chi_all_chunks->proc~check_signal_collective proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 mod_feature_map_scaling_all_chunks::determine_scaling_factor_and_centering_subtrahend_all_chunks proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~check_signal_collective proc~precompute_coulomb_matrix_all_chunks->proc~check_signal_collective proc~precompute_features_all_chunks->proc~check_signal_collective proc~precompute_global_features_all_chunks->proc~check_signal_collective proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~predict_all_chunks->proc~check_signal_collective proc~predict_mode->proc~check_signal_collective proc~prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::prediction_statistics_all_chunks proc~prediction_statistics_all_chunks->proc~check_signal_collective proc~runner_interface_reset mod_runner_interface_bindings::runner_interface_reset proc~runner_interface_reset->proc~runner_interface_finalize_step proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_loop_4g_charges->proc~check_signal_collective proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_loop_atomic_property->proc~check_signal_collective proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~check_signal_collective proc~feature_scaling_and_prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::feature_scaling_and_prediction_statistics_all_chunks proc~feature_scaling_and_prediction_statistics_all_chunks->proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 proc~feature_scaling_and_prediction_statistics_all_chunks->proc~prediction_statistics_all_chunks proc~train_mode->proc~dataset_statistics_chi_all_chunks proc~train_mode->proc~predict_all_chunks proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range proc~train_mode->proc~feature_scaling_and_prediction_statistics_all_chunks

subroutine report

subroutine report( &
    self, &
    identifier &
)

Reports the CPU and wall time for a given identifier.

Reports the CPU and wall time for a given identifier. If the identifier does not exist, the subroutine will fail. The identifier must be the same as in set_start_time and measure.

Arguments

  • self : class(TimerInfo) [inout]
  • identifier : character [in]– Identifier for the measurement. Must be the same as in set_start_time.

subroutine get_idname_and_lenidname

subroutine get_idname_and_lenidname( &
    identifier, &
    idname, &
    lenidname &
)

Returns the internal idname and the actual length of the idname

Arguments

  • identifier : character [in]
  • idname : character [out]
  • lenidname : integer [out]

Called By

proc~~get_idname_and_lenidname~~CalledByGraph proc~get_idname_and_lenidname mod_timer::get_idname_and_lenidname proc~get~3 mod_timer::TimerInfo%get proc~get~3->proc~get_idname_and_lenidname proc~measure mod_timer::TimerInfo%measure proc~measure->proc~get_idname_and_lenidname proc~report mod_timer::TimerInfo%report proc~report->proc~get_idname_and_lenidname proc~set_start_time mod_timer::TimerInfo%set_start_time proc~set_start_time->proc~get_idname_and_lenidname proc~calc_atomic_properties mod_calc_atomic_properties::calc_atomic_properties proc~calc_atomic_properties->proc~measure proc~calc_atomic_properties->proc~set_start_time proc~calculate_charges_4g_single_structure mod_evaluate_4g_single_structure::calculate_charges_4g_single_structure proc~calculate_charges_4g_single_structure->proc~measure proc~calculate_charges_4g_single_structure->proc~set_start_time proc~calculate_electrostatics_3g_single_structure_part_1 mod_evaluate_electrostatics_3g_single_structure::calculate_electrostatics_3g_single_structure_part_1 proc~calculate_electrostatics_3g_single_structure_part_1->proc~measure proc~calculate_electrostatics_3g_single_structure_part_1->proc~set_start_time proc~calculate_electrostatics_3g_single_structure_part_2 mod_evaluate_electrostatics_3g_single_structure::calculate_electrostatics_3g_single_structure_part_2 proc~calculate_electrostatics_3g_single_structure_part_2->proc~measure proc~calculate_electrostatics_3g_single_structure_part_2->proc~set_start_time proc~calculate_electrostatics_4g_single_structure_part_1 mod_evaluate_4g_single_structure::calculate_electrostatics_4g_single_structure_part_1 proc~calculate_electrostatics_4g_single_structure_part_1->proc~measure proc~calculate_electrostatics_4g_single_structure_part_1->proc~set_start_time proc~calculate_electrostatics_4g_single_structure_part_2 mod_evaluate_4g_single_structure::calculate_electrostatics_4g_single_structure_part_2 proc~calculate_electrostatics_4g_single_structure_part_2->proc~measure proc~calculate_electrostatics_4g_single_structure_part_2->proc~set_start_time proc~calculate_features_and_derivatives_from_atom_allocated mod_feature_calculator::FeatureCalculator%calculate_features_and_derivatives_from_atom_allocated proc~calculate_features_and_derivatives_from_atom_allocated->proc~measure proc~calculate_features_and_derivatives_from_atom_allocated->proc~set_start_time proc~calculate_short_range_de_dq_4g_single_structure mod_evaluate_4g_single_structure::calculate_short_range_de_dq_4g_single_structure proc~calculate_short_range_de_dq_4g_single_structure->proc~measure proc~calculate_short_range_de_dq_4g_single_structure->proc~set_start_time proc~constructor_structure_list mod_feature_map_neighborlist::constructor_structure_list proc~constructor_structure_list->proc~measure proc~constructor_structure_list->proc~set_start_time proc~evaluate_feature_calculator mod_feature_calculator::FeatureCalculator%evaluate_feature_calculator proc~evaluate_feature_calculator->proc~measure proc~evaluate_feature_calculator->proc~set_start_time proc~feature_calc_interface_feature_eval mod_feature_calc_interface::feature_calc_interface_feature_eval proc~feature_calc_interface_feature_eval->proc~measure proc~feature_calc_interface_feature_eval->proc~set_start_time proc~feature_calc_interface_feature_eval->proc~evaluate_feature_calculator proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~measure proc~output_files_and_cost->proc~set_start_time proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~output_files_and_cost->proc~predict_multiple_structures proc~prepare_cost_calculation_epoch mod_cost_calculator::CostCalculator%prepare_cost_calculation_epoch proc~output_files_and_cost->proc~prepare_cost_calculation_epoch proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~output_files_and_cost->proc~report_cost_epoch proc~post_processing_2g_single_structure mod_post_processing_2g_single_structure::post_processing_2g_single_structure proc~post_processing_2g_single_structure->proc~measure proc~post_processing_2g_single_structure->proc~set_start_time proc~post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure::post_processing_wrapper_single_structure proc~post_processing_wrapper_single_structure->proc~measure proc~post_processing_wrapper_single_structure->proc~set_start_time proc~post_processing_wrapper_single_structure->proc~calc_atomic_properties proc~post_processing_wrapper_single_structure->proc~calculate_charges_4g_single_structure proc~post_processing_wrapper_single_structure->proc~calculate_short_range_de_dq_4g_single_structure proc~post_processing_wrapper_single_structure->proc~post_processing_2g_single_structure proc~post_processing_3g_single_structure_electrostatics mod_post_processing_3g_single_structure::post_processing_3g_single_structure_electrostatics proc~post_processing_wrapper_single_structure->proc~post_processing_3g_single_structure_electrostatics proc~post_processing_4g_single_structure mod_post_processing_4g_single_structure::post_processing_4g_single_structure proc~post_processing_wrapper_single_structure->proc~post_processing_4g_single_structure proc~predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures::predict_4g_charges_training_qeq_multiple_structures proc~predict_4g_charges_training_qeq_multiple_structures->proc~measure proc~predict_4g_charges_training_qeq_multiple_structures->proc~set_start_time proc~predict_structure_batch mod_structure_batch_iterator::StructureBatchIterator%predict_structure_batch proc~predict_4g_charges_training_qeq_multiple_structures->proc~predict_structure_batch proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~measure proc~predict_mode->proc~set_start_time proc~predict_mode->proc~evaluate_feature_calculator proc~predict_mode->proc~predict_multiple_structures proc~predict_multiple_structures->proc~measure proc~predict_multiple_structures->proc~set_start_time proc~predict_multiple_structures->proc~post_processing_wrapper_single_structure proc~predict_multiple_structures->proc~predict_structure_batch proc~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~measure proc~predict_structure_interface->proc~set_start_time proc~predict_single_structure mod_predict_single_structure::predict_single_structure proc~predict_structure_interface->proc~predict_single_structure proc~prepare_cost_calculation_epoch->proc~measure proc~prepare_cost_calculation_epoch->proc~set_start_time proc~prepare_feature_calculator_get_neighbor_list_info mod_feature_calc_interface::prepare_feature_calculator_get_neighbor_list_info proc~prepare_feature_calculator_get_neighbor_list_info->proc~measure proc~prepare_feature_calculator_get_neighbor_list_info->proc~set_start_time proc~print_epoch_timing_to_stdout mod_cost_epoch::print_epoch_timing_to_stdout proc~print_epoch_timing_to_stdout->proc~measure proc~print_epoch_timing_to_stdout->proc~set_start_time proc~reallocate_features_and_derivatives mod_feature_calculator::FeatureCalculator%reallocate_features_and_derivatives proc~reallocate_features_and_derivatives->proc~measure proc~reallocate_features_and_derivatives->proc~set_start_time proc~report_cost_epoch->proc~measure proc~report_cost_epoch->proc~set_start_time proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~report_cost_epoch->proc~write_outfiles_all_models proc~runner_interface_calc_screening mod_runner_interface_bindings::runner_interface_calc_screening proc~runner_interface_calc_screening->proc~measure proc~runner_interface_calc_screening->proc~set_start_time proc~runner_interface_compute_charges_4g mod_runner_interface_bindings::runner_interface_compute_charges_4g proc~runner_interface_compute_charges_4g->proc~measure proc~runner_interface_compute_charges_4g->proc~set_start_time proc~runner_interface_compute_charges_4g->proc~calculate_charges_4g_single_structure proc~runner_interface_evaluate_electrostatics_3g_part_1 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_3g_part_1 proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~measure proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~set_start_time proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~calculate_electrostatics_3g_single_structure_part_1 proc~runner_interface_evaluate_electrostatics_3g_part_2 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_3g_part_2 proc~runner_interface_evaluate_electrostatics_3g_part_2->proc~measure proc~runner_interface_evaluate_electrostatics_3g_part_2->proc~set_start_time proc~runner_interface_evaluate_electrostatics_3g_part_2->proc~calculate_electrostatics_3g_single_structure_part_2 proc~runner_interface_evaluate_electrostatics_4g_part_1 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_4g_part_1 proc~runner_interface_evaluate_electrostatics_4g_part_1->proc~measure proc~runner_interface_evaluate_electrostatics_4g_part_1->proc~set_start_time proc~runner_interface_evaluate_electrostatics_4g_part_1->proc~calculate_electrostatics_4g_single_structure_part_1 proc~runner_interface_evaluate_electrostatics_4g_part_2 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_4g_part_2 proc~runner_interface_evaluate_electrostatics_4g_part_2->proc~measure proc~runner_interface_evaluate_electrostatics_4g_part_2->proc~set_start_time proc~runner_interface_evaluate_electrostatics_4g_part_2->proc~calculate_electrostatics_4g_single_structure_part_2 proc~runner_interface_extrapolation_warnings mod_runner_interface_bindings::runner_interface_extrapolation_warnings proc~runner_interface_extrapolation_warnings->proc~measure proc~runner_interface_extrapolation_warnings->proc~set_start_time proc~runner_interface_hirshfeld_vdw mod_runner_interface_bindings::runner_interface_hirshfeld_vdw proc~runner_interface_hirshfeld_vdw->proc~measure proc~runner_interface_hirshfeld_vdw->proc~set_start_time proc~runner_interface_init mod_runner_interface_bindings::runner_interface_init proc~runner_interface_init->proc~measure proc~runner_interface_init->proc~set_start_time proc~runner_interface_short_range mod_runner_interface_bindings::runner_interface_short_range proc~runner_interface_short_range->proc~measure proc~runner_interface_short_range->proc~set_start_time proc~runner_interface_short_range->proc~calc_atomic_properties proc~runner_interface_short_range->proc~post_processing_2g_single_structure proc~runner_interface_short_range_4g mod_runner_interface_bindings::runner_interface_short_range_4g proc~runner_interface_short_range_4g->proc~measure proc~runner_interface_short_range_4g->proc~set_start_time proc~runner_interface_short_range_4g->proc~calc_atomic_properties proc~runner_interface_short_range_4g->proc~calculate_short_range_de_dq_4g_single_structure proc~runner_interface_short_range_4g->proc~post_processing_2g_single_structure proc~runner_interface_two_body mod_runner_interface_bindings::runner_interface_two_body proc~runner_interface_two_body->proc~measure proc~runner_interface_two_body->proc~set_start_time proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists mod_lammps_interface::runner_lammps_interface_transfer_atoms_and_neighbor_lists proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists->proc~measure proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists->proc~set_start_time proc~set_features_and_derivatives_to_zero mod_feature_calculator::FeatureCalculator%set_features_and_derivatives_to_zero proc~set_features_and_derivatives_to_zero->proc~measure proc~set_features_and_derivatives_to_zero->proc~set_start_time proc~train_4g_atomic_charges_structure_batch mod_train_4g_atomic_charges_structure_batch::train_4g_atomic_charges_structure_batch proc~train_4g_atomic_charges_structure_batch->proc~measure proc~train_4g_atomic_charges_structure_batch->proc~set_start_time proc~train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms::train_atomic_property_multiple_atoms proc~train_atomic_property_multiple_atoms->proc~measure proc~train_atomic_property_multiple_atoms->proc~set_start_time proc~train_energy_multiple_structures mod_train_energy_multiple_structures::train_energy_multiple_structures proc~train_energy_multiple_structures->proc~measure proc~train_energy_multiple_structures->proc~set_start_time proc~train_forces_multiple_structures mod_train_forces_multiple_structures::train_forces_multiple_structures proc~train_forces_multiple_structures->proc~measure proc~train_forces_multiple_structures->proc~set_start_time proc~train_forces_multiple_structures->proc~train_energy_multiple_structures proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_loop_4g_charges->proc~measure proc~train_loop_4g_charges->proc~set_start_time proc~train_loop_4g_charges->proc~evaluate_feature_calculator proc~train_loop_4g_charges->proc~print_epoch_timing_to_stdout proc~train_loop_4g_charges->proc~train_4g_atomic_charges_structure_batch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_loop_atomic_property->proc~measure proc~train_loop_atomic_property->proc~set_start_time proc~train_loop_atomic_property->proc~evaluate_feature_calculator proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_atomic_property->proc~print_epoch_timing_to_stdout proc~train_loop_atomic_property->proc~train_atomic_property_multiple_atoms proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~measure proc~train_loop_short_range->proc~set_start_time proc~train_loop_short_range->proc~evaluate_feature_calculator proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~print_epoch_timing_to_stdout proc~train_loop_short_range->proc~train_energy_multiple_structures proc~train_loop_short_range->proc~train_forces_multiple_structures proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures::predict_qeq_feature_calculator_multiple_structures proc~train_loop_short_range->proc~predict_qeq_feature_calculator_multiple_structures proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~measure proc~train_mode->proc~set_start_time proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range proc~precalc_nl_deriv_features_single_chunk mod_precalc_nl_deriv_features_single_chunk::precalc_nl_deriv_features_single_chunk proc~train_mode->proc~precalc_nl_deriv_features_single_chunk proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~train_mode->proc~predict_all_chunks proc~dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks::dataset_statistics_chi_all_chunks proc~train_mode->proc~dataset_statistics_chi_all_chunks proc~feature_scaling_and_prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::feature_scaling_and_prediction_statistics_all_chunks proc~train_mode->proc~feature_scaling_and_prediction_statistics_all_chunks proc~train_mode->proc~predict_qeq_feature_calculator_multiple_structures proc~write_outfiles_all_models->proc~measure proc~write_outfiles_all_models->proc~set_start_time program~runner RuNNer program~runner->proc~measure program~runner->proc~set_start_time program~runner->proc~predict_mode program~runner->proc~train_mode proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks program~runner->proc~precompute_features_all_chunks proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks program~runner->proc~precompute_global_features_all_chunks interface~featuremapneighborlist mod_feature_map_neighborlist::FeatureMapNeighborList interface~featuremapneighborlist->proc~constructor_structure_list proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 mod_feature_map_scaling_all_chunks::determine_scaling_factor_and_centering_subtrahend_all_chunks proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~evaluate_feature_calculator proc~output_files_and_cost_4g_charges->proc~predict_4g_charges_training_qeq_multiple_structures proc~output_files_and_cost_4g_charges->proc~prepare_cost_calculation_epoch proc~output_files_and_cost_4g_charges->proc~report_cost_epoch proc~output_files_and_cost_4g_short_range->proc~prepare_cost_calculation_epoch proc~output_files_and_cost_4g_short_range->proc~report_cost_epoch proc~predict_4g_short_range_training_qeq_multiple_structures mod_predict_4g_short_range_training_qeq_multiple_structures::predict_4g_short_range_training_qeq_multiple_structures proc~output_files_and_cost_4g_short_range->proc~predict_4g_short_range_training_qeq_multiple_structures proc~post_processing_3g_single_structure_electrostatics->proc~calculate_electrostatics_3g_single_structure_part_1 proc~post_processing_3g_single_structure_electrostatics->proc~calculate_electrostatics_3g_single_structure_part_2 proc~post_processing_4g_single_structure->proc~calculate_electrostatics_4g_single_structure_part_1 proc~post_processing_4g_single_structure->proc~calculate_electrostatics_4g_single_structure_part_2 proc~precalc_nl_deriv_features_single_chunk->proc~evaluate_feature_calculator proc~precompute_features_all_chunks->proc~evaluate_feature_calculator proc~predict_4g_no_force_trick_single_structure mod_predict_4g_no_force_trick_single_structure::predict_4g_no_force_trick_single_structure proc~predict_4g_no_force_trick_single_structure->proc~calc_atomic_properties proc~predict_4g_short_range_training_qeq_single_structure mod_predict_4g_short_range_training_qeq_single_structure::predict_4g_short_range_training_qeq_single_structure proc~predict_4g_no_force_trick_single_structure->proc~predict_4g_short_range_training_qeq_single_structure proc~predict_4g_short_range_training_qeq_single_structure->proc~post_processing_2g_single_structure proc~predict_all_chunks->proc~predict_multiple_structures proc~predict_single_structure->proc~calc_atomic_properties proc~predict_single_structure->proc~evaluate_feature_calculator proc~predict_single_structure->proc~post_processing_wrapper_single_structure proc~predict_structure_batch->proc~calc_atomic_properties proc~predict_structure_batch->proc~evaluate_feature_calculator proc~runner_lammps_interface_init mod_lammps_interface::runner_lammps_interface_init proc~runner_lammps_interface_init->proc~runner_interface_init proc~update_dataset_statistics_chi_multiple_structures mod_dataset_statistics::update_dataset_statistics_chi_multiple_structures proc~update_dataset_statistics_chi_multiple_structures->proc~evaluate_feature_calculator proc~update_prediction_statistics_multiple_structures mod_prediction_statistics::update_prediction_statistics_multiple_structures proc~update_prediction_statistics_multiple_structures->proc~calc_atomic_properties proc~update_prediction_statistics_multiple_structures->proc~evaluate_feature_calculator proc~dataset_statistics_chi_all_chunks->proc~update_dataset_statistics_chi_multiple_structures proc~feature_scaling_and_prediction_statistics_all_chunks->proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 proc~prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::prediction_statistics_all_chunks proc~feature_scaling_and_prediction_statistics_all_chunks->proc~prediction_statistics_all_chunks proc~predict_4g_short_range_training_qeq_multiple_structures->proc~predict_4g_short_range_training_qeq_single_structure proc~predict_4g_short_range_training_qeq_multiple_structures->proc~predict_structure_batch proc~predict_qeq_feature_calculator_multiple_structures->proc~predict_structure_batch proc~prediction_statistics_all_chunks->proc~predict_structure_batch proc~precompute_global_features_all_chunks->proc~predict_qeq_feature_calculator_multiple_structures

subroutine traverse_linked_list

subroutine traverse_linked_list( &
    self, &
    idname, &
    lenidname, &
    ptr, &
    lidexists &
)

Associates the pointer to the identifier

Arguments

  • self : class(TimerInfo) [in]
  • idname : character [in]
  • lenidname : integer [in]
  • ptr : type(Timing) [out]
  • lidexists : logical [out]

Called By

proc~~traverse_linked_list~~CalledByGraph proc~traverse_linked_list mod_timer::TimerInfo%traverse_linked_list proc~get~3 mod_timer::TimerInfo%get proc~get~3->proc~traverse_linked_list proc~measure mod_timer::TimerInfo%measure proc~measure->proc~traverse_linked_list proc~report mod_timer::TimerInfo%report proc~report->proc~traverse_linked_list proc~set_start_time mod_timer::TimerInfo%set_start_time proc~set_start_time->proc~traverse_linked_list proc~calc_atomic_properties mod_calc_atomic_properties::calc_atomic_properties proc~calc_atomic_properties->proc~measure proc~calc_atomic_properties->proc~set_start_time proc~calculate_charges_4g_single_structure mod_evaluate_4g_single_structure::calculate_charges_4g_single_structure proc~calculate_charges_4g_single_structure->proc~measure proc~calculate_charges_4g_single_structure->proc~set_start_time proc~calculate_electrostatics_3g_single_structure_part_1 mod_evaluate_electrostatics_3g_single_structure::calculate_electrostatics_3g_single_structure_part_1 proc~calculate_electrostatics_3g_single_structure_part_1->proc~measure proc~calculate_electrostatics_3g_single_structure_part_1->proc~set_start_time proc~calculate_electrostatics_3g_single_structure_part_2 mod_evaluate_electrostatics_3g_single_structure::calculate_electrostatics_3g_single_structure_part_2 proc~calculate_electrostatics_3g_single_structure_part_2->proc~measure proc~calculate_electrostatics_3g_single_structure_part_2->proc~set_start_time proc~calculate_electrostatics_4g_single_structure_part_1 mod_evaluate_4g_single_structure::calculate_electrostatics_4g_single_structure_part_1 proc~calculate_electrostatics_4g_single_structure_part_1->proc~measure proc~calculate_electrostatics_4g_single_structure_part_1->proc~set_start_time proc~calculate_electrostatics_4g_single_structure_part_2 mod_evaluate_4g_single_structure::calculate_electrostatics_4g_single_structure_part_2 proc~calculate_electrostatics_4g_single_structure_part_2->proc~measure proc~calculate_electrostatics_4g_single_structure_part_2->proc~set_start_time proc~calculate_features_and_derivatives_from_atom_allocated mod_feature_calculator::FeatureCalculator%calculate_features_and_derivatives_from_atom_allocated proc~calculate_features_and_derivatives_from_atom_allocated->proc~measure proc~calculate_features_and_derivatives_from_atom_allocated->proc~set_start_time proc~calculate_short_range_de_dq_4g_single_structure mod_evaluate_4g_single_structure::calculate_short_range_de_dq_4g_single_structure proc~calculate_short_range_de_dq_4g_single_structure->proc~measure proc~calculate_short_range_de_dq_4g_single_structure->proc~set_start_time proc~constructor_structure_list mod_feature_map_neighborlist::constructor_structure_list proc~constructor_structure_list->proc~measure proc~constructor_structure_list->proc~set_start_time proc~evaluate_feature_calculator mod_feature_calculator::FeatureCalculator%evaluate_feature_calculator proc~evaluate_feature_calculator->proc~measure proc~evaluate_feature_calculator->proc~set_start_time proc~feature_calc_interface_feature_eval mod_feature_calc_interface::feature_calc_interface_feature_eval proc~feature_calc_interface_feature_eval->proc~measure proc~feature_calc_interface_feature_eval->proc~set_start_time proc~feature_calc_interface_feature_eval->proc~evaluate_feature_calculator proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~measure proc~output_files_and_cost->proc~set_start_time proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~output_files_and_cost->proc~predict_multiple_structures proc~prepare_cost_calculation_epoch mod_cost_calculator::CostCalculator%prepare_cost_calculation_epoch proc~output_files_and_cost->proc~prepare_cost_calculation_epoch proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~output_files_and_cost->proc~report_cost_epoch proc~post_processing_2g_single_structure mod_post_processing_2g_single_structure::post_processing_2g_single_structure proc~post_processing_2g_single_structure->proc~measure proc~post_processing_2g_single_structure->proc~set_start_time proc~post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure::post_processing_wrapper_single_structure proc~post_processing_wrapper_single_structure->proc~measure proc~post_processing_wrapper_single_structure->proc~set_start_time proc~post_processing_wrapper_single_structure->proc~calc_atomic_properties proc~post_processing_wrapper_single_structure->proc~calculate_charges_4g_single_structure proc~post_processing_wrapper_single_structure->proc~calculate_short_range_de_dq_4g_single_structure proc~post_processing_wrapper_single_structure->proc~post_processing_2g_single_structure proc~post_processing_3g_single_structure_electrostatics mod_post_processing_3g_single_structure::post_processing_3g_single_structure_electrostatics proc~post_processing_wrapper_single_structure->proc~post_processing_3g_single_structure_electrostatics proc~post_processing_4g_single_structure mod_post_processing_4g_single_structure::post_processing_4g_single_structure proc~post_processing_wrapper_single_structure->proc~post_processing_4g_single_structure proc~predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures::predict_4g_charges_training_qeq_multiple_structures proc~predict_4g_charges_training_qeq_multiple_structures->proc~measure proc~predict_4g_charges_training_qeq_multiple_structures->proc~set_start_time proc~predict_structure_batch mod_structure_batch_iterator::StructureBatchIterator%predict_structure_batch proc~predict_4g_charges_training_qeq_multiple_structures->proc~predict_structure_batch proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~measure proc~predict_mode->proc~set_start_time proc~predict_mode->proc~evaluate_feature_calculator proc~predict_mode->proc~predict_multiple_structures proc~predict_multiple_structures->proc~measure proc~predict_multiple_structures->proc~set_start_time proc~predict_multiple_structures->proc~post_processing_wrapper_single_structure proc~predict_multiple_structures->proc~predict_structure_batch proc~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~measure proc~predict_structure_interface->proc~set_start_time proc~predict_single_structure mod_predict_single_structure::predict_single_structure proc~predict_structure_interface->proc~predict_single_structure proc~prepare_cost_calculation_epoch->proc~measure proc~prepare_cost_calculation_epoch->proc~set_start_time proc~prepare_feature_calculator_get_neighbor_list_info mod_feature_calc_interface::prepare_feature_calculator_get_neighbor_list_info proc~prepare_feature_calculator_get_neighbor_list_info->proc~measure proc~prepare_feature_calculator_get_neighbor_list_info->proc~set_start_time proc~print_epoch_timing_to_stdout mod_cost_epoch::print_epoch_timing_to_stdout proc~print_epoch_timing_to_stdout->proc~measure proc~print_epoch_timing_to_stdout->proc~set_start_time proc~reallocate_features_and_derivatives mod_feature_calculator::FeatureCalculator%reallocate_features_and_derivatives proc~reallocate_features_and_derivatives->proc~measure proc~reallocate_features_and_derivatives->proc~set_start_time proc~report_cost_epoch->proc~measure proc~report_cost_epoch->proc~set_start_time proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~report_cost_epoch->proc~write_outfiles_all_models proc~runner_interface_calc_screening mod_runner_interface_bindings::runner_interface_calc_screening proc~runner_interface_calc_screening->proc~measure proc~runner_interface_calc_screening->proc~set_start_time proc~runner_interface_compute_charges_4g mod_runner_interface_bindings::runner_interface_compute_charges_4g proc~runner_interface_compute_charges_4g->proc~measure proc~runner_interface_compute_charges_4g->proc~set_start_time proc~runner_interface_compute_charges_4g->proc~calculate_charges_4g_single_structure proc~runner_interface_evaluate_electrostatics_3g_part_1 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_3g_part_1 proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~measure proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~set_start_time proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~calculate_electrostatics_3g_single_structure_part_1 proc~runner_interface_evaluate_electrostatics_3g_part_2 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_3g_part_2 proc~runner_interface_evaluate_electrostatics_3g_part_2->proc~measure proc~runner_interface_evaluate_electrostatics_3g_part_2->proc~set_start_time proc~runner_interface_evaluate_electrostatics_3g_part_2->proc~calculate_electrostatics_3g_single_structure_part_2 proc~runner_interface_evaluate_electrostatics_4g_part_1 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_4g_part_1 proc~runner_interface_evaluate_electrostatics_4g_part_1->proc~measure proc~runner_interface_evaluate_electrostatics_4g_part_1->proc~set_start_time proc~runner_interface_evaluate_electrostatics_4g_part_1->proc~calculate_electrostatics_4g_single_structure_part_1 proc~runner_interface_evaluate_electrostatics_4g_part_2 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_4g_part_2 proc~runner_interface_evaluate_electrostatics_4g_part_2->proc~measure proc~runner_interface_evaluate_electrostatics_4g_part_2->proc~set_start_time proc~runner_interface_evaluate_electrostatics_4g_part_2->proc~calculate_electrostatics_4g_single_structure_part_2 proc~runner_interface_extrapolation_warnings mod_runner_interface_bindings::runner_interface_extrapolation_warnings proc~runner_interface_extrapolation_warnings->proc~measure proc~runner_interface_extrapolation_warnings->proc~set_start_time proc~runner_interface_hirshfeld_vdw mod_runner_interface_bindings::runner_interface_hirshfeld_vdw proc~runner_interface_hirshfeld_vdw->proc~measure proc~runner_interface_hirshfeld_vdw->proc~set_start_time proc~runner_interface_init mod_runner_interface_bindings::runner_interface_init proc~runner_interface_init->proc~measure proc~runner_interface_init->proc~set_start_time proc~runner_interface_short_range mod_runner_interface_bindings::runner_interface_short_range proc~runner_interface_short_range->proc~measure proc~runner_interface_short_range->proc~set_start_time proc~runner_interface_short_range->proc~calc_atomic_properties proc~runner_interface_short_range->proc~post_processing_2g_single_structure proc~runner_interface_short_range_4g mod_runner_interface_bindings::runner_interface_short_range_4g proc~runner_interface_short_range_4g->proc~measure proc~runner_interface_short_range_4g->proc~set_start_time proc~runner_interface_short_range_4g->proc~calc_atomic_properties proc~runner_interface_short_range_4g->proc~calculate_short_range_de_dq_4g_single_structure proc~runner_interface_short_range_4g->proc~post_processing_2g_single_structure proc~runner_interface_two_body mod_runner_interface_bindings::runner_interface_two_body proc~runner_interface_two_body->proc~measure proc~runner_interface_two_body->proc~set_start_time proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists mod_lammps_interface::runner_lammps_interface_transfer_atoms_and_neighbor_lists proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists->proc~measure proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists->proc~set_start_time proc~set_features_and_derivatives_to_zero mod_feature_calculator::FeatureCalculator%set_features_and_derivatives_to_zero proc~set_features_and_derivatives_to_zero->proc~measure proc~set_features_and_derivatives_to_zero->proc~set_start_time proc~train_4g_atomic_charges_structure_batch mod_train_4g_atomic_charges_structure_batch::train_4g_atomic_charges_structure_batch proc~train_4g_atomic_charges_structure_batch->proc~measure proc~train_4g_atomic_charges_structure_batch->proc~set_start_time proc~train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms::train_atomic_property_multiple_atoms proc~train_atomic_property_multiple_atoms->proc~measure proc~train_atomic_property_multiple_atoms->proc~set_start_time proc~train_energy_multiple_structures mod_train_energy_multiple_structures::train_energy_multiple_structures proc~train_energy_multiple_structures->proc~measure proc~train_energy_multiple_structures->proc~set_start_time proc~train_forces_multiple_structures mod_train_forces_multiple_structures::train_forces_multiple_structures proc~train_forces_multiple_structures->proc~measure proc~train_forces_multiple_structures->proc~set_start_time proc~train_forces_multiple_structures->proc~train_energy_multiple_structures proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_loop_4g_charges->proc~measure proc~train_loop_4g_charges->proc~set_start_time proc~train_loop_4g_charges->proc~evaluate_feature_calculator proc~train_loop_4g_charges->proc~print_epoch_timing_to_stdout proc~train_loop_4g_charges->proc~train_4g_atomic_charges_structure_batch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_loop_atomic_property->proc~measure proc~train_loop_atomic_property->proc~set_start_time proc~train_loop_atomic_property->proc~evaluate_feature_calculator proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_atomic_property->proc~print_epoch_timing_to_stdout proc~train_loop_atomic_property->proc~train_atomic_property_multiple_atoms proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~measure proc~train_loop_short_range->proc~set_start_time proc~train_loop_short_range->proc~evaluate_feature_calculator proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~print_epoch_timing_to_stdout proc~train_loop_short_range->proc~train_energy_multiple_structures proc~train_loop_short_range->proc~train_forces_multiple_structures proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures::predict_qeq_feature_calculator_multiple_structures proc~train_loop_short_range->proc~predict_qeq_feature_calculator_multiple_structures proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~measure proc~train_mode->proc~set_start_time proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range proc~precalc_nl_deriv_features_single_chunk mod_precalc_nl_deriv_features_single_chunk::precalc_nl_deriv_features_single_chunk proc~train_mode->proc~precalc_nl_deriv_features_single_chunk proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~train_mode->proc~predict_all_chunks proc~dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks::dataset_statistics_chi_all_chunks proc~train_mode->proc~dataset_statistics_chi_all_chunks proc~feature_scaling_and_prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::feature_scaling_and_prediction_statistics_all_chunks proc~train_mode->proc~feature_scaling_and_prediction_statistics_all_chunks proc~train_mode->proc~predict_qeq_feature_calculator_multiple_structures proc~write_outfiles_all_models->proc~measure proc~write_outfiles_all_models->proc~set_start_time program~runner RuNNer program~runner->proc~measure program~runner->proc~set_start_time program~runner->proc~predict_mode program~runner->proc~train_mode proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks program~runner->proc~precompute_features_all_chunks proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks program~runner->proc~precompute_global_features_all_chunks interface~featuremapneighborlist mod_feature_map_neighborlist::FeatureMapNeighborList interface~featuremapneighborlist->proc~constructor_structure_list proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 mod_feature_map_scaling_all_chunks::determine_scaling_factor_and_centering_subtrahend_all_chunks proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~evaluate_feature_calculator proc~output_files_and_cost_4g_charges->proc~predict_4g_charges_training_qeq_multiple_structures proc~output_files_and_cost_4g_charges->proc~prepare_cost_calculation_epoch proc~output_files_and_cost_4g_charges->proc~report_cost_epoch proc~output_files_and_cost_4g_short_range->proc~prepare_cost_calculation_epoch proc~output_files_and_cost_4g_short_range->proc~report_cost_epoch proc~predict_4g_short_range_training_qeq_multiple_structures mod_predict_4g_short_range_training_qeq_multiple_structures::predict_4g_short_range_training_qeq_multiple_structures proc~output_files_and_cost_4g_short_range->proc~predict_4g_short_range_training_qeq_multiple_structures proc~post_processing_3g_single_structure_electrostatics->proc~calculate_electrostatics_3g_single_structure_part_1 proc~post_processing_3g_single_structure_electrostatics->proc~calculate_electrostatics_3g_single_structure_part_2 proc~post_processing_4g_single_structure->proc~calculate_electrostatics_4g_single_structure_part_1 proc~post_processing_4g_single_structure->proc~calculate_electrostatics_4g_single_structure_part_2 proc~precalc_nl_deriv_features_single_chunk->proc~evaluate_feature_calculator proc~precompute_features_all_chunks->proc~evaluate_feature_calculator proc~predict_4g_no_force_trick_single_structure mod_predict_4g_no_force_trick_single_structure::predict_4g_no_force_trick_single_structure proc~predict_4g_no_force_trick_single_structure->proc~calc_atomic_properties proc~predict_4g_short_range_training_qeq_single_structure mod_predict_4g_short_range_training_qeq_single_structure::predict_4g_short_range_training_qeq_single_structure proc~predict_4g_no_force_trick_single_structure->proc~predict_4g_short_range_training_qeq_single_structure proc~predict_4g_short_range_training_qeq_single_structure->proc~post_processing_2g_single_structure proc~predict_all_chunks->proc~predict_multiple_structures proc~predict_single_structure->proc~calc_atomic_properties proc~predict_single_structure->proc~evaluate_feature_calculator proc~predict_single_structure->proc~post_processing_wrapper_single_structure proc~predict_structure_batch->proc~calc_atomic_properties proc~predict_structure_batch->proc~evaluate_feature_calculator proc~runner_lammps_interface_init mod_lammps_interface::runner_lammps_interface_init proc~runner_lammps_interface_init->proc~runner_interface_init proc~update_dataset_statistics_chi_multiple_structures mod_dataset_statistics::update_dataset_statistics_chi_multiple_structures proc~update_dataset_statistics_chi_multiple_structures->proc~evaluate_feature_calculator proc~update_prediction_statistics_multiple_structures mod_prediction_statistics::update_prediction_statistics_multiple_structures proc~update_prediction_statistics_multiple_structures->proc~calc_atomic_properties proc~update_prediction_statistics_multiple_structures->proc~evaluate_feature_calculator proc~dataset_statistics_chi_all_chunks->proc~update_dataset_statistics_chi_multiple_structures proc~feature_scaling_and_prediction_statistics_all_chunks->proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 proc~prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::prediction_statistics_all_chunks proc~feature_scaling_and_prediction_statistics_all_chunks->proc~prediction_statistics_all_chunks proc~predict_4g_short_range_training_qeq_multiple_structures->proc~predict_4g_short_range_training_qeq_single_structure proc~predict_4g_short_range_training_qeq_multiple_structures->proc~predict_structure_batch proc~predict_qeq_feature_calculator_multiple_structures->proc~predict_structure_batch proc~prediction_statistics_all_chunks->proc~predict_structure_batch proc~precompute_global_features_all_chunks->proc~predict_qeq_feature_calculator_multiple_structures

subroutine cpu_wall_time

subroutine cpu_wall_time( &
    cpu, &
    wall &
)

Returns CPU and Wall time. For the latter Fortran has no intrinsic routine.

Arguments

  • cpu : real(DP) [out]– Result CPU and Wall time
  • wall : real(DP) [out]– Result CPU and Wall time

Called By

proc~~cpu_wall_time~~CalledByGraph proc~cpu_wall_time mod_timer::cpu_wall_time proc~measure mod_timer::TimerInfo%measure proc~measure->proc~cpu_wall_time proc~reset_all mod_timer::TimerInfo%reset_all proc~reset_all->proc~cpu_wall_time proc~set_start_time mod_timer::TimerInfo%set_start_time proc~set_start_time->proc~cpu_wall_time proc~calc_atomic_properties mod_calc_atomic_properties::calc_atomic_properties proc~calc_atomic_properties->proc~measure proc~calc_atomic_properties->proc~set_start_time proc~calculate_charges_4g_single_structure mod_evaluate_4g_single_structure::calculate_charges_4g_single_structure proc~calculate_charges_4g_single_structure->proc~measure proc~calculate_charges_4g_single_structure->proc~set_start_time proc~calculate_electrostatics_3g_single_structure_part_1 mod_evaluate_electrostatics_3g_single_structure::calculate_electrostatics_3g_single_structure_part_1 proc~calculate_electrostatics_3g_single_structure_part_1->proc~measure proc~calculate_electrostatics_3g_single_structure_part_1->proc~set_start_time proc~calculate_electrostatics_3g_single_structure_part_2 mod_evaluate_electrostatics_3g_single_structure::calculate_electrostatics_3g_single_structure_part_2 proc~calculate_electrostatics_3g_single_structure_part_2->proc~measure proc~calculate_electrostatics_3g_single_structure_part_2->proc~set_start_time proc~calculate_electrostatics_4g_single_structure_part_1 mod_evaluate_4g_single_structure::calculate_electrostatics_4g_single_structure_part_1 proc~calculate_electrostatics_4g_single_structure_part_1->proc~measure proc~calculate_electrostatics_4g_single_structure_part_1->proc~set_start_time proc~calculate_electrostatics_4g_single_structure_part_2 mod_evaluate_4g_single_structure::calculate_electrostatics_4g_single_structure_part_2 proc~calculate_electrostatics_4g_single_structure_part_2->proc~measure proc~calculate_electrostatics_4g_single_structure_part_2->proc~set_start_time proc~calculate_features_and_derivatives_from_atom_allocated mod_feature_calculator::FeatureCalculator%calculate_features_and_derivatives_from_atom_allocated proc~calculate_features_and_derivatives_from_atom_allocated->proc~measure proc~calculate_features_and_derivatives_from_atom_allocated->proc~set_start_time proc~calculate_short_range_de_dq_4g_single_structure mod_evaluate_4g_single_structure::calculate_short_range_de_dq_4g_single_structure proc~calculate_short_range_de_dq_4g_single_structure->proc~measure proc~calculate_short_range_de_dq_4g_single_structure->proc~set_start_time proc~constructor_structure_list mod_feature_map_neighborlist::constructor_structure_list proc~constructor_structure_list->proc~measure proc~constructor_structure_list->proc~set_start_time proc~evaluate_feature_calculator mod_feature_calculator::FeatureCalculator%evaluate_feature_calculator proc~evaluate_feature_calculator->proc~measure proc~evaluate_feature_calculator->proc~set_start_time proc~feature_calc_interface_feature_eval mod_feature_calc_interface::feature_calc_interface_feature_eval proc~feature_calc_interface_feature_eval->proc~measure proc~feature_calc_interface_feature_eval->proc~set_start_time proc~feature_calc_interface_feature_eval->proc~evaluate_feature_calculator proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~measure proc~output_files_and_cost->proc~set_start_time proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~output_files_and_cost->proc~predict_multiple_structures proc~prepare_cost_calculation_epoch mod_cost_calculator::CostCalculator%prepare_cost_calculation_epoch proc~output_files_and_cost->proc~prepare_cost_calculation_epoch proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~output_files_and_cost->proc~report_cost_epoch proc~post_processing_2g_single_structure mod_post_processing_2g_single_structure::post_processing_2g_single_structure proc~post_processing_2g_single_structure->proc~measure proc~post_processing_2g_single_structure->proc~set_start_time proc~post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure::post_processing_wrapper_single_structure proc~post_processing_wrapper_single_structure->proc~measure proc~post_processing_wrapper_single_structure->proc~set_start_time proc~post_processing_wrapper_single_structure->proc~calc_atomic_properties proc~post_processing_wrapper_single_structure->proc~calculate_charges_4g_single_structure proc~post_processing_wrapper_single_structure->proc~calculate_short_range_de_dq_4g_single_structure proc~post_processing_wrapper_single_structure->proc~post_processing_2g_single_structure proc~post_processing_3g_single_structure_electrostatics mod_post_processing_3g_single_structure::post_processing_3g_single_structure_electrostatics proc~post_processing_wrapper_single_structure->proc~post_processing_3g_single_structure_electrostatics proc~post_processing_4g_single_structure mod_post_processing_4g_single_structure::post_processing_4g_single_structure proc~post_processing_wrapper_single_structure->proc~post_processing_4g_single_structure proc~predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures::predict_4g_charges_training_qeq_multiple_structures proc~predict_4g_charges_training_qeq_multiple_structures->proc~measure proc~predict_4g_charges_training_qeq_multiple_structures->proc~set_start_time proc~predict_structure_batch mod_structure_batch_iterator::StructureBatchIterator%predict_structure_batch proc~predict_4g_charges_training_qeq_multiple_structures->proc~predict_structure_batch proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~measure proc~predict_mode->proc~set_start_time proc~predict_mode->proc~evaluate_feature_calculator proc~predict_mode->proc~predict_multiple_structures proc~predict_multiple_structures->proc~measure proc~predict_multiple_structures->proc~set_start_time proc~predict_multiple_structures->proc~post_processing_wrapper_single_structure proc~predict_multiple_structures->proc~predict_structure_batch proc~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~measure proc~predict_structure_interface->proc~reset_all proc~predict_structure_interface->proc~set_start_time proc~predict_single_structure mod_predict_single_structure::predict_single_structure proc~predict_structure_interface->proc~predict_single_structure proc~prepare_cost_calculation_epoch->proc~measure proc~prepare_cost_calculation_epoch->proc~set_start_time proc~prepare_feature_calculator_get_neighbor_list_info mod_feature_calc_interface::prepare_feature_calculator_get_neighbor_list_info proc~prepare_feature_calculator_get_neighbor_list_info->proc~measure proc~prepare_feature_calculator_get_neighbor_list_info->proc~set_start_time proc~print_epoch_timing_to_stdout mod_cost_epoch::print_epoch_timing_to_stdout proc~print_epoch_timing_to_stdout->proc~measure proc~print_epoch_timing_to_stdout->proc~set_start_time proc~reallocate_features_and_derivatives mod_feature_calculator::FeatureCalculator%reallocate_features_and_derivatives proc~reallocate_features_and_derivatives->proc~measure proc~reallocate_features_and_derivatives->proc~set_start_time proc~report_cost_epoch->proc~measure proc~report_cost_epoch->proc~set_start_time proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~report_cost_epoch->proc~write_outfiles_all_models proc~runner_interface_calc_screening mod_runner_interface_bindings::runner_interface_calc_screening proc~runner_interface_calc_screening->proc~measure proc~runner_interface_calc_screening->proc~set_start_time proc~runner_interface_compute_charges_4g mod_runner_interface_bindings::runner_interface_compute_charges_4g proc~runner_interface_compute_charges_4g->proc~measure proc~runner_interface_compute_charges_4g->proc~set_start_time proc~runner_interface_compute_charges_4g->proc~calculate_charges_4g_single_structure proc~runner_interface_evaluate_electrostatics_3g_part_1 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_3g_part_1 proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~measure proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~set_start_time proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~calculate_electrostatics_3g_single_structure_part_1 proc~runner_interface_evaluate_electrostatics_3g_part_2 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_3g_part_2 proc~runner_interface_evaluate_electrostatics_3g_part_2->proc~measure proc~runner_interface_evaluate_electrostatics_3g_part_2->proc~set_start_time proc~runner_interface_evaluate_electrostatics_3g_part_2->proc~calculate_electrostatics_3g_single_structure_part_2 proc~runner_interface_evaluate_electrostatics_4g_part_1 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_4g_part_1 proc~runner_interface_evaluate_electrostatics_4g_part_1->proc~measure proc~runner_interface_evaluate_electrostatics_4g_part_1->proc~set_start_time proc~runner_interface_evaluate_electrostatics_4g_part_1->proc~calculate_electrostatics_4g_single_structure_part_1 proc~runner_interface_evaluate_electrostatics_4g_part_2 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_4g_part_2 proc~runner_interface_evaluate_electrostatics_4g_part_2->proc~measure proc~runner_interface_evaluate_electrostatics_4g_part_2->proc~set_start_time proc~runner_interface_evaluate_electrostatics_4g_part_2->proc~calculate_electrostatics_4g_single_structure_part_2 proc~runner_interface_extrapolation_warnings mod_runner_interface_bindings::runner_interface_extrapolation_warnings proc~runner_interface_extrapolation_warnings->proc~measure proc~runner_interface_extrapolation_warnings->proc~set_start_time proc~runner_interface_finalize_step mod_runner_interface_bindings::runner_interface_finalize_step proc~runner_interface_finalize_step->proc~reset_all proc~runner_interface_hirshfeld_vdw mod_runner_interface_bindings::runner_interface_hirshfeld_vdw proc~runner_interface_hirshfeld_vdw->proc~measure proc~runner_interface_hirshfeld_vdw->proc~set_start_time proc~runner_interface_init mod_runner_interface_bindings::runner_interface_init proc~runner_interface_init->proc~measure proc~runner_interface_init->proc~set_start_time proc~runner_interface_short_range mod_runner_interface_bindings::runner_interface_short_range proc~runner_interface_short_range->proc~measure proc~runner_interface_short_range->proc~set_start_time proc~runner_interface_short_range->proc~calc_atomic_properties proc~runner_interface_short_range->proc~post_processing_2g_single_structure proc~runner_interface_short_range_4g mod_runner_interface_bindings::runner_interface_short_range_4g proc~runner_interface_short_range_4g->proc~measure proc~runner_interface_short_range_4g->proc~set_start_time proc~runner_interface_short_range_4g->proc~calc_atomic_properties proc~runner_interface_short_range_4g->proc~calculate_short_range_de_dq_4g_single_structure proc~runner_interface_short_range_4g->proc~post_processing_2g_single_structure proc~runner_interface_two_body mod_runner_interface_bindings::runner_interface_two_body proc~runner_interface_two_body->proc~measure proc~runner_interface_two_body->proc~set_start_time proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists mod_lammps_interface::runner_lammps_interface_transfer_atoms_and_neighbor_lists proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists->proc~measure proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists->proc~set_start_time proc~set_features_and_derivatives_to_zero mod_feature_calculator::FeatureCalculator%set_features_and_derivatives_to_zero proc~set_features_and_derivatives_to_zero->proc~measure proc~set_features_and_derivatives_to_zero->proc~set_start_time proc~train_4g_atomic_charges_structure_batch mod_train_4g_atomic_charges_structure_batch::train_4g_atomic_charges_structure_batch proc~train_4g_atomic_charges_structure_batch->proc~measure proc~train_4g_atomic_charges_structure_batch->proc~set_start_time proc~train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms::train_atomic_property_multiple_atoms proc~train_atomic_property_multiple_atoms->proc~measure proc~train_atomic_property_multiple_atoms->proc~set_start_time proc~train_energy_multiple_structures mod_train_energy_multiple_structures::train_energy_multiple_structures proc~train_energy_multiple_structures->proc~measure proc~train_energy_multiple_structures->proc~set_start_time proc~train_forces_multiple_structures mod_train_forces_multiple_structures::train_forces_multiple_structures proc~train_forces_multiple_structures->proc~measure proc~train_forces_multiple_structures->proc~set_start_time proc~train_forces_multiple_structures->proc~train_energy_multiple_structures proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_loop_4g_charges->proc~measure proc~train_loop_4g_charges->proc~set_start_time proc~train_loop_4g_charges->proc~evaluate_feature_calculator proc~train_loop_4g_charges->proc~print_epoch_timing_to_stdout proc~train_loop_4g_charges->proc~train_4g_atomic_charges_structure_batch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_loop_atomic_property->proc~measure proc~train_loop_atomic_property->proc~set_start_time proc~train_loop_atomic_property->proc~evaluate_feature_calculator proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_atomic_property->proc~print_epoch_timing_to_stdout proc~train_loop_atomic_property->proc~train_atomic_property_multiple_atoms proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~measure proc~train_loop_short_range->proc~set_start_time proc~train_loop_short_range->proc~evaluate_feature_calculator proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~print_epoch_timing_to_stdout proc~train_loop_short_range->proc~train_energy_multiple_structures proc~train_loop_short_range->proc~train_forces_multiple_structures proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures::predict_qeq_feature_calculator_multiple_structures proc~train_loop_short_range->proc~predict_qeq_feature_calculator_multiple_structures proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~measure proc~train_mode->proc~set_start_time proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range proc~precalc_nl_deriv_features_single_chunk mod_precalc_nl_deriv_features_single_chunk::precalc_nl_deriv_features_single_chunk proc~train_mode->proc~precalc_nl_deriv_features_single_chunk proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~train_mode->proc~predict_all_chunks proc~dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks::dataset_statistics_chi_all_chunks proc~train_mode->proc~dataset_statistics_chi_all_chunks proc~feature_scaling_and_prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::feature_scaling_and_prediction_statistics_all_chunks proc~train_mode->proc~feature_scaling_and_prediction_statistics_all_chunks proc~train_mode->proc~predict_qeq_feature_calculator_multiple_structures proc~write_outfiles_all_models->proc~measure proc~write_outfiles_all_models->proc~set_start_time program~runner RuNNer program~runner->proc~measure program~runner->proc~set_start_time program~runner->proc~predict_mode program~runner->proc~train_mode proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks program~runner->proc~precompute_features_all_chunks proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks program~runner->proc~precompute_global_features_all_chunks interface~featuremapneighborlist mod_feature_map_neighborlist::FeatureMapNeighborList interface~featuremapneighborlist->proc~constructor_structure_list proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 mod_feature_map_scaling_all_chunks::determine_scaling_factor_and_centering_subtrahend_all_chunks proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~evaluate_feature_calculator proc~output_files_and_cost_4g_charges->proc~predict_4g_charges_training_qeq_multiple_structures proc~output_files_and_cost_4g_charges->proc~prepare_cost_calculation_epoch proc~output_files_and_cost_4g_charges->proc~report_cost_epoch proc~output_files_and_cost_4g_short_range->proc~prepare_cost_calculation_epoch proc~output_files_and_cost_4g_short_range->proc~report_cost_epoch proc~predict_4g_short_range_training_qeq_multiple_structures mod_predict_4g_short_range_training_qeq_multiple_structures::predict_4g_short_range_training_qeq_multiple_structures proc~output_files_and_cost_4g_short_range->proc~predict_4g_short_range_training_qeq_multiple_structures proc~post_processing_3g_single_structure_electrostatics->proc~calculate_electrostatics_3g_single_structure_part_1 proc~post_processing_3g_single_structure_electrostatics->proc~calculate_electrostatics_3g_single_structure_part_2 proc~post_processing_4g_single_structure->proc~calculate_electrostatics_4g_single_structure_part_1 proc~post_processing_4g_single_structure->proc~calculate_electrostatics_4g_single_structure_part_2 proc~precalc_nl_deriv_features_single_chunk->proc~evaluate_feature_calculator proc~precompute_features_all_chunks->proc~evaluate_feature_calculator proc~predict_4g_no_force_trick_single_structure mod_predict_4g_no_force_trick_single_structure::predict_4g_no_force_trick_single_structure proc~predict_4g_no_force_trick_single_structure->proc~calc_atomic_properties proc~predict_4g_short_range_training_qeq_single_structure mod_predict_4g_short_range_training_qeq_single_structure::predict_4g_short_range_training_qeq_single_structure proc~predict_4g_no_force_trick_single_structure->proc~predict_4g_short_range_training_qeq_single_structure proc~predict_4g_short_range_training_qeq_single_structure->proc~post_processing_2g_single_structure proc~predict_all_chunks->proc~predict_multiple_structures proc~predict_single_structure->proc~calc_atomic_properties proc~predict_single_structure->proc~evaluate_feature_calculator proc~predict_single_structure->proc~post_processing_wrapper_single_structure proc~predict_structure_batch->proc~calc_atomic_properties proc~predict_structure_batch->proc~evaluate_feature_calculator proc~runner_interface_reset mod_runner_interface_bindings::runner_interface_reset proc~runner_interface_reset->proc~runner_interface_finalize_step proc~runner_lammps_interface_init mod_lammps_interface::runner_lammps_interface_init proc~runner_lammps_interface_init->proc~runner_interface_init proc~update_dataset_statistics_chi_multiple_structures mod_dataset_statistics::update_dataset_statistics_chi_multiple_structures proc~update_dataset_statistics_chi_multiple_structures->proc~evaluate_feature_calculator proc~update_prediction_statistics_multiple_structures mod_prediction_statistics::update_prediction_statistics_multiple_structures proc~update_prediction_statistics_multiple_structures->proc~calc_atomic_properties proc~update_prediction_statistics_multiple_structures->proc~evaluate_feature_calculator proc~dataset_statistics_chi_all_chunks->proc~update_dataset_statistics_chi_multiple_structures proc~feature_scaling_and_prediction_statistics_all_chunks->proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 proc~prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::prediction_statistics_all_chunks proc~feature_scaling_and_prediction_statistics_all_chunks->proc~prediction_statistics_all_chunks proc~predict_4g_short_range_training_qeq_multiple_structures->proc~predict_4g_short_range_training_qeq_single_structure proc~predict_4g_short_range_training_qeq_multiple_structures->proc~predict_structure_batch proc~predict_qeq_feature_calculator_multiple_structures->proc~predict_structure_batch proc~prediction_statistics_all_chunks->proc~predict_structure_batch proc~precompute_global_features_all_chunks->proc~predict_qeq_feature_calculator_multiple_structures

subroutine get_str_date_and_time

subroutine get_str_date_and_time( &
    date, &
    time &
)

Arguments

  • date : character [inout]
  • time : character [inout]

Called By

proc~~get_str_date_and_time~~CalledByGraph proc~get_str_date_and_time mod_timer::get_str_date_and_time proc~write_final mod_write_headers::write_final proc~write_final->proc~get_str_date_and_time proc~write_sysinfo mod_write_headers::write_sysinfo proc~write_sysinfo->proc~get_str_date_and_time proc~check_signal_collective mod_signal_handler::check_signal_collective proc~check_signal_collective->proc~write_final proc~write_headers mod_write_headers::write_headers proc~write_headers->proc~write_sysinfo program~runner RuNNer program~runner->proc~write_final program~runner->proc~check_signal_collective proc~initialize_from_inputnn mod_initialize::initialize_from_inputnn program~runner->proc~initialize_from_inputnn proc~precompute_coulomb_matrix_all_chunks mod_calculate_coulomb_matrix::precompute_coulomb_matrix_all_chunks program~runner->proc~precompute_coulomb_matrix_all_chunks proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks program~runner->proc~precompute_features_all_chunks proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks program~runner->proc~precompute_global_features_all_chunks proc~predict_mode mod_predict_mode::predict_mode program~runner->proc~predict_mode proc~train_mode mod_train_mode::train_mode program~runner->proc~train_mode proc~dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks::dataset_statistics_chi_all_chunks proc~dataset_statistics_chi_all_chunks->proc~check_signal_collective proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 mod_feature_map_scaling_all_chunks::determine_scaling_factor_and_centering_subtrahend_all_chunks proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~check_signal_collective proc~initialize_from_inputnn->proc~write_headers proc~precompute_coulomb_matrix_all_chunks->proc~check_signal_collective proc~precompute_features_all_chunks->proc~check_signal_collective proc~precompute_global_features_all_chunks->proc~check_signal_collective proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~predict_all_chunks->proc~check_signal_collective proc~predict_mode->proc~check_signal_collective proc~prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::prediction_statistics_all_chunks proc~prediction_statistics_all_chunks->proc~check_signal_collective proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_loop_4g_charges->proc~check_signal_collective proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_loop_atomic_property->proc~check_signal_collective proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~check_signal_collective proc~feature_scaling_and_prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::feature_scaling_and_prediction_statistics_all_chunks proc~feature_scaling_and_prediction_statistics_all_chunks->proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 proc~feature_scaling_and_prediction_statistics_all_chunks->proc~prediction_statistics_all_chunks proc~train_mode->proc~dataset_statistics_chi_all_chunks proc~train_mode->proc~predict_all_chunks proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range proc~train_mode->proc~feature_scaling_and_prediction_statistics_all_chunks