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mod_mpi

Lines: 519 | Visibility: public

MPI module. author: Knut Nikolas Lausch, Moritz R. Schaefer, Alexander Knoll

Dependencies

Uses

module~~mod_mpi~~UsesGraph module~mod_mpi mod_mpi module~mod_precision mod_precision module~mod_mpi->module~mod_precision mpi_f08 mpi_f08 module~mod_mpi->mpi_f08 iso_c_binding iso_c_binding module~mod_precision->iso_c_binding iso_fortran_env iso_fortran_env module~mod_precision->iso_fortran_env

Used By

module~~mod_mpi~~UsedByGraph module~mod_mpi mod_mpi module~mod_abstract_broadcast_file mod_abstract_broadcast_file module~mod_abstract_broadcast_file->module~mod_mpi module~mod_genericfile mod_genericfile module~mod_abstract_broadcast_file->module~mod_genericfile module~mod_throw mod_throw module~mod_abstract_broadcast_file->module~mod_throw module~mod_sanitize mod_sanitize module~mod_abstract_broadcast_file->module~mod_sanitize module~mod_abstract_flat_data mod_abstract_flat_data module~mod_abstract_flat_data->module~mod_mpi module~mod_abstract_flat_data->module~mod_throw module~mod_abstract_kalman_filter mod_abstract_kalman_filter module~mod_abstract_kalman_filter->module~mod_mpi module~mod_abstractoptimizer mod_abstractoptimizer module~mod_abstract_kalman_filter->module~mod_abstractoptimizer module~mod_abstract_kalman_filter->module~mod_throw module~mod_data_container mod_data_container module~mod_abstract_kalman_filter->module~mod_data_container module~mod_decorations mod_decorations module~mod_abstract_kalman_filter->module~mod_decorations module~mod_linalg mod_linalg module~mod_abstract_kalman_filter->module~mod_linalg module~mod_loss_mae mod_loss_mae module~mod_abstract_kalman_filter->module~mod_loss_mae module~mod_lossfunctions mod_lossfunctions module~mod_abstract_kalman_filter->module~mod_lossfunctions module~mod_parse_logical_keyword mod_parse_logical_keyword module~mod_abstract_kalman_filter->module~mod_parse_logical_keyword module~mod_abstract_property_list mod_abstract_property_list module~mod_abstract_property_list->module~mod_mpi module~mod_dynamic_int_array_2d mod_dynamic_int_array_2d module~mod_abstract_property_list->module~mod_dynamic_int_array_2d module~mod_abstract_property_list->module~mod_throw module~mod_abstract_structure_data_file mod_abstract_structure_data_file module~mod_abstract_structure_data_file->module~mod_mpi module~mod_dataset_storage mod_dataset_storage module~mod_abstract_structure_data_file->module~mod_dataset_storage module~mod_abstract_structure_data_file->module~mod_genericfile module~mod_structures mod_structures module~mod_abstract_structure_data_file->module~mod_structures module~mod_periodic_table mod_periodic_table module~mod_abstract_structure_data_file->module~mod_periodic_table module~mod_abstractoptimizer->module~mod_mpi module~mod_loss_abstract mod_loss_abstract module~mod_abstractoptimizer->module~mod_loss_abstract module~mod_abstractoptimizer->module~mod_throw module~mod_global_warning mod_global_warning module~mod_abstractoptimizer->module~mod_global_warning module~mod_nan_check mod_nan_check module~mod_abstractoptimizer->module~mod_nan_check module~mod_settings mod_settings module~mod_abstractoptimizer->module~mod_settings module~mod_gradient_clipping mod_gradient_clipping module~mod_abstractoptimizer->module~mod_gradient_clipping module~mod_calc_atomic_properties mod_calc_atomic_properties module~mod_calc_atomic_properties->module~mod_mpi 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_forward_batched mod_forward_batched module~mod_calc_atomic_properties->module~mod_forward_batched module~mod_calc_atomic_properties->module~mod_throw module~mod_abstract_property_model mod_abstract_property_model module~mod_calc_atomic_properties->module~mod_abstract_property_model module~mod_calc_atomic_properties->module~mod_periodic_table module~mod_set_integer mod_set_integer module~mod_calc_atomic_properties->module~mod_set_integer module~mod_timer mod_timer module~mod_calc_atomic_properties->module~mod_timer module~mod_calculate_coulomb_matrix mod_calculate_coulomb_matrix module~mod_calculate_coulomb_matrix->module~mod_mpi module~mod_dataloader_file mod_dataloader_file module~mod_calculate_coulomb_matrix->module~mod_dataloader_file module~mod_signal_handler mod_signal_handler module~mod_calculate_coulomb_matrix->module~mod_signal_handler module~mod_calculate_coulomb_matrix->module~mod_throw module~mod_calculate_coulomb_matrix->module~mod_data_container module~mod_calculate_coulomb_matrix->module~mod_decorations module~mod_calculate_coulomb_matrix->module~mod_settings module~mod_training_charge_equilibration mod_training_charge_equilibration module~mod_calculate_coulomb_matrix->module~mod_training_charge_equilibration module~mod_cleanup mod_cleanup module~mod_cleanup->module~mod_mpi module~mod_cost_calculator mod_cost_calculator module~mod_cost_calculator->module~mod_mpi module~mod_cost_epoch mod_cost_epoch module~mod_cost_calculator->module~mod_cost_epoch module~mod_cost_calculator->module~mod_dataloader_file module~mod_cost_calculator->module~mod_dataset_storage module~mod_cost_calculator->module~mod_loss_abstract module~mod_cost_calculator->module~mod_throw module~mod_write_outfiles_training mod_write_outfiles_training module~mod_cost_calculator->module~mod_write_outfiles_training module~mod_cost_calculator->module~mod_abstract_property_model module~mod_cost_calculator->module~mod_decorations module~mod_cost_calculator->module~mod_periodic_table module~mod_cost_calculator->module~mod_timer module~mod_cost_epoch->module~mod_mpi module~mod_cost_epoch->module~mod_dataset_storage module~mod_cost_epoch->module~mod_loss_abstract module~mod_cost_epoch->module~mod_throw module~mod_cost_epoch->module~mod_decorations module~mod_cost_epoch->module~mod_periodic_table module~mod_cost_epoch->module~mod_set_integer module~mod_cost_epoch->module~mod_timer module~mod_committee_helper mod_committee_helper module~mod_cost_epoch->module~mod_committee_helper module~mod_create_batches mod_create_batches module~mod_create_batches->module~mod_mpi module~mod_databatcher mod_databatcher module~mod_create_batches->module~mod_databatcher module~mod_create_batches->module~mod_periodic_table module~mod_databatcher->module~mod_mpi module~mod_databatcher->module~mod_throw module~mod_array_helpers mod_array_helpers module~mod_databatcher->module~mod_array_helpers module~mod_dataloader_file->module~mod_mpi module~mod_dataloader_file->module~mod_abstract_structure_data_file module~mod_dataloader_file->module~mod_databatcher 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_split_and_assign mod_split_and_assign module~mod_dataloader_file->module~mod_split_and_assign module~mod_dataloader_file->module~mod_structures module~mod_dataloader_file->module~mod_throw module~mod_cutoff_function mod_cutoff_function module~mod_dataloader_file->module~mod_cutoff_function module~mod_dataloader_file->module~mod_periodic_table module~mod_dataset_statistics mod_dataset_statistics module~mod_dataset_statistics->module~mod_mpi module~mod_dataset_statistics->module~mod_dataloader_file module~mod_dataset_statistics->module~mod_dataset_storage module~mod_dataset_statistics->module~mod_feature_calculator module~mod_dataset_statistics->module~mod_forward_batched module~mod_statistics_container mod_statistics_container module~mod_dataset_statistics->module~mod_statistics_container module~mod_dataset_statistics->module~mod_structures module~mod_dataset_statistics->module~mod_throw module~mod_dataset_statistics->module~mod_abstract_property_model module~mod_dataset_statistics->module~mod_data_container module~mod_dataset_statistics->module~mod_decorations module~mod_dataset_statistics->module~mod_linalg module~mod_dataset_statistics->module~mod_periodic_table module~mod_dataset_statistics->module~mod_settings module~mod_dataset_statistics->module~mod_training_charge_equilibration module~mod_dataset_statistics->module~mod_committee_helper module~mod_dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks module~mod_dataset_statistics_chi_all_chunks->module~mod_mpi module~mod_dataset_statistics_chi_all_chunks->module~mod_cost_epoch module~mod_dataset_statistics_chi_all_chunks->module~mod_dataloader_file module~mod_dataset_statistics_chi_all_chunks->module~mod_dataset_statistics 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_statistics_container module~mod_dataset_statistics_chi_all_chunks->module~mod_abstract_property_model module~mod_dataset_statistics_chi_all_chunks->module~mod_cutoff_function module~mod_dataset_statistics_chi_all_chunks->module~mod_data_container module~mod_dataset_statistics_chi_all_chunks->module~mod_periodic_table module~mod_dataset_statistics_chi_all_chunks->module~mod_settings module~mod_dataset_statistics_chi_all_chunks->module~mod_training_charge_equilibration module~mod_dataset_storage->module~mod_mpi module~mod_storage_container mod_storage_container module~mod_dataset_storage->module~mod_storage_container module~mod_dynamic_int_array_2d->module~mod_mpi module~mod_element mod_element module~mod_element->module~mod_mpi module~mod_element->module~mod_throw module~mod_angular_symmetry_function_3 mod_angular_symmetry_function_3 module~mod_element->module~mod_angular_symmetry_function_3 module~mod_angular_symmetry_function_9 mod_angular_symmetry_function_9 module~mod_element->module~mod_angular_symmetry_function_9 module~mod_element->module~mod_cutoff_function module~mod_element->module~mod_decorations module~mod_dubious_feature_map_handler mod_dubious_feature_map_handler module~mod_element->module~mod_dubious_feature_map_handler module~mod_feature_map mod_feature_map module~mod_element->module~mod_feature_map module~mod_element->module~mod_periodic_table module~mod_radial_symmetry_function_2 mod_radial_symmetry_function_2 module~mod_element->module~mod_radial_symmetry_function_2 module~mod_set_character mod_set_character module~mod_element->module~mod_set_character module~mod_element->module~mod_set_integer module~mod_hash mod_hash module~mod_element->module~mod_hash module~mod_evaluate_4g_single_structure mod_evaluate_4g_single_structure module~mod_evaluate_4g_single_structure->module~mod_mpi module~mod_evaluate_4g_single_structure->module~mod_feature_calculator module~mod_evaluate_4g_single_structure->module~mod_feature_map_neighborlist module~mod_evaluate_4g_single_structure->module~mod_structures module~mod_evaluate_4g_single_structure->module~mod_throw module~mod_abstract_charge_equilibration mod_abstract_charge_equilibration module~mod_evaluate_4g_single_structure->module~mod_abstract_charge_equilibration 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_4g_single_structure->module~mod_periodic_table module~mod_evaluate_4g_single_structure->module~mod_timer module~mod_structures_helper mod_structures_helper module~mod_evaluate_4g_single_structure->module~mod_structures_helper module~mod_evaluate_electrostatics_3g_single_structure mod_evaluate_electrostatics_3g_single_structure module~mod_evaluate_electrostatics_3g_single_structure->module~mod_mpi 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_throw module~mod_abstract_electrostatics mod_abstract_electrostatics module~mod_evaluate_electrostatics_3g_single_structure->module~mod_abstract_electrostatics module~mod_evaluate_electrostatics_3g_single_structure->module~mod_chain_features module~mod_evaluate_electrostatics_3g_single_structure->module~mod_timer module~mod_feature_calc_interface mod_feature_calc_interface module~mod_feature_calc_interface->module~mod_mpi 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_calc_interface->module~mod_throw module~mod_feature_calc_interface->module~mod_timer module~mod_feature_calculator->module~mod_mpi module~mod_feature_calculator->module~mod_element module~mod_feature_calculator->module~mod_feature_map_neighborlist module~mod_feature_calculator->module~mod_structures module~mod_feature_calculator->module~mod_throw 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_feature_calculator->module~mod_angular_symmetry_function_9 module~mod_feature_calculator->module~mod_array_helpers module~mod_atomic_descriptor mod_atomic_descriptor module~mod_feature_calculator->module~mod_atomic_descriptor module~mod_feature_calculator->module~mod_cutoff_function module~mod_feature_calculator->module~mod_data_container module~mod_extrapolation_warning mod_extrapolation_warning module~mod_feature_calculator->module~mod_extrapolation_warning 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_feature_calculator->module~mod_periodic_table module~mod_radial_symmetry_function_1 mod_radial_symmetry_function_1 module~mod_feature_calculator->module~mod_radial_symmetry_function_1 module~mod_feature_calculator->module~mod_radial_symmetry_function_2 module~mod_feature_calculator->module~mod_set_integer module~mod_feature_calculator->module~mod_settings module~mod_feature_calculator->module~mod_timer module~mod_feature_calculator_statistics mod_feature_calculator_statistics module~mod_feature_calculator_statistics->module~mod_mpi 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_calculator_statistics->module~mod_structures module~mod_feature_calculator_statistics->module~mod_dubious_feature_map_handler module~mod_feature_calculator_statistics->module~mod_settings module~mod_feature_map_neighborlist->module~mod_mpi module~mod_neighborlist mod_neighborlist module~mod_feature_map_neighborlist->module~mod_neighborlist module~mod_feature_map_neighborlist->module~mod_structures module~mod_feature_map_neighborlist->module~mod_throw module~mod_feature_map_neighborlist->module~mod_timer module~mod_feature_map_scaling_all_chunks mod_feature_map_scaling_all_chunks module~mod_feature_map_scaling_all_chunks->module~mod_mpi module~mod_feature_map_scaling_all_chunks->module~mod_cost_epoch module~mod_feature_map_scaling_all_chunks->module~mod_dataloader_file module~mod_feature_map_scaling_all_chunks->module~mod_feature_calculator module~mod_feature_map_scaling_all_chunks->module~mod_feature_calculator_statistics module~mod_precalc_nl_deriv_features_single_chunk mod_precalc_nl_deriv_features_single_chunk 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_signal_handler module~mod_feature_map_scaling_all_chunks->module~mod_statistics_container module~mod_structure_batch_iterator mod_structure_batch_iterator module~mod_feature_map_scaling_all_chunks->module~mod_structure_batch_iterator module~mod_feature_map_scaling_all_chunks->module~mod_structures module~mod_feature_map_scaling_all_chunks->module~mod_throw module~mod_feature_map_scaling_all_chunks->module~mod_abstract_property_model module~mod_feature_map_scaling_all_chunks->module~mod_cutoff_function module~mod_feature_map_scaling_all_chunks->module~mod_ee4g_feature_calculator module~mod_global_feature_calculator mod_global_feature_calculator module~mod_feature_map_scaling_all_chunks->module~mod_global_feature_calculator module~mod_feature_map_scaling_all_chunks->module~mod_periodic_table module~mod_qeq_feature_calculator mod_qeq_feature_calculator module~mod_feature_map_scaling_all_chunks->module~mod_qeq_feature_calculator module~mod_feature_map_scaling_all_chunks->module~mod_settings module~mod_featuredata mod_featuredata module~mod_featuredata->module~mod_mpi module~mod_featuredata->module~mod_element module~mod_featuredata->module~mod_feature_calculator module~mod_featuredata->module~mod_genericfile module~mod_featuredata->module~mod_throw module~mod_featuredata->module~mod_periodic_table module~mod_forward_backward_batched mod_forward_backward_batched module~mod_forward_backward_batched->module~mod_mpi module~mod_forward_backward_batched->module~mod_databatcher module~mod_forward_backward_batched->module~mod_throw module~mod_forward_backward_batched->module~mod_abstract_property_model module~mod_forward_backward_batched->module~mod_periodic_table module~mod_forward_backward_gradient_batched mod_forward_backward_gradient_batched module~mod_forward_backward_gradient_batched->module~mod_mpi module~mod_forward_backward_gradient_batched->module~mod_databatcher module~mod_forward_backward_gradient_batched->module~mod_throw module~mod_forward_backward_gradient_batched->module~mod_abstract_property_model module~mod_forward_backward_gradient_batched->module~mod_periodic_table module~mod_forward_batched->module~mod_mpi module~mod_forward_batched->module~mod_databatcher module~mod_forward_batched->module~mod_throw module~mod_forward_batched->module~mod_abstract_property_model module~mod_forward_batched->module~mod_periodic_table module~mod_forward_gradient_batched mod_forward_gradient_batched module~mod_forward_gradient_batched->module~mod_mpi module~mod_forward_gradient_batched->module~mod_databatcher module~mod_forward_gradient_batched->module~mod_abstract_property_model module~mod_forward_gradient_batched->module~mod_periodic_table module~mod_generic_interface->module~mod_mpi 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_generic_interface->module~mod_structures module~mod_generic_interface->module~mod_throw module~mod_generic_interface->module~mod_settings module~mod_generic_interface->module~mod_timer module~mod_genericfile->module~mod_mpi module~mod_genericfile->module~mod_throw module~mod_get_max_num_output_properties mod_get_max_num_output_properties module~mod_get_max_num_output_properties->module~mod_mpi module~mod_get_max_num_output_properties->module~mod_abstract_property_model module~mod_hirshfeld_vdw mod_hirshfeld_vdw module~mod_hirshfeld_vdw->module~mod_mpi module~mod_hirshfeld_vdw->module~mod_feature_map_neighborlist module~mod_hirshfeld_vdw->module~mod_throw module~mod_hirshfeld_vdw->module~mod_periodic_table module~mod_initialize mod_initialize module~mod_initialize->module~mod_mpi module~mod_initialize->module~mod_abstract_property_list module~mod_initialize->module~mod_abstractoptimizer module~mod_initialize->module~mod_dataset_storage module~mod_initialize->module~mod_element module~mod_initialize->module~mod_feature_calculator module~mod_initialize->module~mod_hirshfeld_vdw module~mod_inputnn mod_inputnn module~mod_initialize->module~mod_inputnn module~mod_initialize->module~mod_throw module~mod_write_headers mod_write_headers module~mod_initialize->module~mod_write_headers module~mod_initialize->module~mod_abstract_charge_equilibration module~mod_initialize->module~mod_abstract_electrostatics module~mod_initialize->module~mod_abstract_property_model module~mod_initialize->module~mod_cutoff_function module~mod_initialize->module~mod_ee4g_feature_calculator module~mod_elemental_property_model mod_elemental_property_model module~mod_initialize->module~mod_elemental_property_model module~mod_ewald_summation mod_ewald_summation module~mod_initialize->module~mod_ewald_summation module~mod_hdnn mod_hdnn module~mod_initialize->module~mod_hdnn module~mod_initialize->module~mod_lossfunctions module~mod_optimizers mod_optimizers module~mod_initialize->module~mod_optimizers module~mod_pair_electrostatics mod_pair_electrostatics module~mod_initialize->module~mod_pair_electrostatics module~mod_initialize->module~mod_periodic_table module~mod_pppm mod_pppm module~mod_initialize->module~mod_pppm module~mod_pw mod_pw module~mod_initialize->module~mod_pw module~mod_initialize->module~mod_qeq_feature_calculator module~mod_initialize->module~mod_set_integer module~mod_initialize->module~mod_settings module~mod_two_body mod_two_body module~mod_initialize->module~mod_two_body module~mod_initialize->module~mod_committee_helper module~mod_direct_charge_equilibration mod_direct_charge_equilibration module~mod_initialize->module~mod_direct_charge_equilibration module~mod_iterative_charge_equilibration_cg mod_iterative_charge_equilibration_cg module~mod_initialize->module~mod_iterative_charge_equilibration_cg module~mod_iterative_charge_equilibration_sqnm mod_iterative_charge_equilibration_sqnm module~mod_initialize->module~mod_iterative_charge_equilibration_sqnm module~mod_initialize_array mod_initialize_array module~mod_initialize_array->module~mod_mpi module~mod_initialize_array->module~mod_throw module~mod_parameter_file mod_parameter_file module~mod_initialize_array->module~mod_parameter_file module~mod_inputdata mod_inputdata module~mod_inputdata->module~mod_mpi module~mod_inputdata->module~mod_abstract_structure_data_file module~mod_neighbor_grid mod_neighbor_grid module~mod_inputdata->module~mod_neighbor_grid module~mod_inputdata->module~mod_structures module~mod_inputdata->module~mod_throw module~mod_inputdata->module~mod_array_helpers module~mod_inputdata->module~mod_periodic_table module~mod_inputdata->module~mod_settings module~mod_inputdata->module~mod_structures_helper module~mod_inputnn->module~mod_mpi module~mod_inputnn->module~mod_abstract_broadcast_file module~mod_inputnn->module~mod_throw module~mod_kalman_filter mod_kalman_filter module~mod_kalman_filter->module~mod_mpi module~mod_kalman_filter->module~mod_abstract_kalman_filter module~mod_kalman_filter->module~mod_abstractoptimizer module~mod_kalman_filter->module~mod_throw module~mod_kalman_filter_std mod_kalman_filter_std module~mod_kalman_filter_std->module~mod_mpi module~mod_kalman_filter_std->module~mod_abstract_kalman_filter module~mod_kalman_filter_std->module~mod_abstractoptimizer module~mod_kalman_filter_std->module~mod_throw module~mod_kalman_filter_std->module~mod_parse_logical_keyword module~mod_lammps_interface mod_lammps_interface module~mod_lammps_interface->module~mod_mpi module~mod_lammps_interface->module~mod_feature_map_neighborlist module~mod_lammps_interface->module~mod_runner_interface module~mod_runner_interface_bindings mod_runner_interface_bindings module~mod_lammps_interface->module~mod_runner_interface_bindings module~mod_lammps_interface->module~mod_structures module~mod_lammps_interface->module~mod_throw module~mod_lammps_interface->module~mod_cutoff_function module~mod_lammps_interface->module~mod_timer module~mod_loss_abstract->module~mod_mpi module~mod_memory_estimation->module~mod_mpi module~mod_memory_estimation->module~mod_feature_calculator module~mod_memory_estimation->module~mod_feature_map_neighborlist module~mod_memory_estimation->module~mod_structures module~mod_memory_estimation->module~mod_throw module~mod_memory_estimation->module~mod_periodic_table module~mod_memory_estimation->module~mod_settings module~mod_table mod_table module~mod_memory_estimation->module~mod_table module~mod_neighbor_grid->module~mod_mpi module~mod_neighborlist_helper mod_neighborlist_helper module~mod_neighbor_grid->module~mod_neighborlist_helper module~mod_neighbor_grid->module~mod_structures_helper module~mod_neighborlist->module~mod_mpi module~mod_neighborlist->module~mod_neighbor_grid module~mod_neighborlist->module~mod_neighborlist_helper module~mod_neighborlist->module~mod_structures module~mod_neighborlist->module~mod_throw module~mod_dynamic_double_array mod_dynamic_double_array module~mod_neighborlist->module~mod_dynamic_double_array module~mod_neighborlist->module~mod_settings module~mod_neighborlist_helper->module~mod_mpi module~mod_neighborlist_helper->module~mod_linalg module~mod_output_files_and_cost mod_output_files_and_cost module~mod_output_files_and_cost->module~mod_mpi module~mod_output_files_and_cost->module~mod_cost_calculator module~mod_output_files_and_cost->module~mod_dataloader_file module~mod_output_files_and_cost->module~mod_dataset_storage 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_abstract_charge_equilibration module~mod_output_files_and_cost->module~mod_abstract_electrostatics module~mod_output_files_and_cost->module~mod_abstract_property_model module~mod_output_files_and_cost->module~mod_cutoff_function module~mod_output_files_and_cost->module~mod_ee4g_feature_calculator module~mod_global_feature_statistics mod_global_feature_statistics module~mod_output_files_and_cost->module~mod_global_feature_statistics module~mod_output_files_and_cost->module~mod_settings module~mod_output_files_and_cost->module~mod_timer module~mod_output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges module~mod_output_files_and_cost_4g_charges->module~mod_mpi module~mod_output_files_and_cost_4g_charges->module~mod_cost_calculator module~mod_output_files_and_cost_4g_charges->module~mod_dataloader_file module~mod_output_files_and_cost_4g_charges->module~mod_dataset_storage module~mod_output_files_and_cost_4g_charges->module~mod_feature_calculator module~mod_predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures 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_abstract_property_model module~mod_output_files_and_cost_4g_charges->module~mod_cutoff_function module~mod_output_files_and_cost_4g_charges->module~mod_data_container module~mod_output_files_and_cost_4g_charges->module~mod_settings module~mod_output_files_and_cost_4g_charges->module~mod_training_charge_equilibration module~mod_output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range module~mod_output_files_and_cost_4g_short_range->module~mod_mpi module~mod_output_files_and_cost_4g_short_range->module~mod_cost_calculator module~mod_output_files_and_cost_4g_short_range->module~mod_dataloader_file module~mod_output_files_and_cost_4g_short_range->module~mod_dataset_storage module~mod_output_files_and_cost_4g_short_range->module~mod_feature_calculator 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_predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures module~mod_output_files_and_cost_4g_short_range->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_output_files_and_cost_4g_short_range->module~mod_abstract_property_model module~mod_output_files_and_cost_4g_short_range->module~mod_cutoff_function module~mod_output_files_and_cost_4g_short_range->module~mod_global_feature_calculator module~mod_output_files_and_cost_4g_short_range->module~mod_settings module~mod_post_processing_2g_single_structure mod_post_processing_2g_single_structure module~mod_post_processing_2g_single_structure->module~mod_mpi 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_structures module~mod_post_processing_2g_single_structure->module~mod_chain_features module~mod_post_processing_2g_single_structure->module~mod_periodic_table module~mod_post_processing_2g_single_structure->module~mod_timer module~mod_post_processing_3g_single_structure mod_post_processing_3g_single_structure module~mod_post_processing_3g_single_structure->module~mod_mpi 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_structures module~mod_post_processing_3g_single_structure->module~mod_abstract_electrostatics module~mod_calc_screening mod_calc_screening module~mod_post_processing_3g_single_structure->module~mod_calc_screening module~mod_post_processing_4g_single_structure mod_post_processing_4g_single_structure module~mod_post_processing_4g_single_structure->module~mod_mpi 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_structures module~mod_post_processing_4g_single_structure->module~mod_throw module~mod_post_processing_4g_single_structure->module~mod_abstract_charge_equilibration 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 mod_post_processing_vdw_hirshfeld_single_structure module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_mpi 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_hirshfeld_vdw module~mod_post_processing_vdw_hirshfeld_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_mpi module~mod_post_processing_wrapper_single_structure->module~mod_calc_atomic_properties module~mod_post_processing_wrapper_single_structure->module~mod_dataset_storage 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_hirshfeld_vdw module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_2g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_3g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_4g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_vdw_hirshfeld_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_structures module~mod_post_processing_wrapper_single_structure->module~mod_throw module~mod_post_processing_wrapper_single_structure->module~mod_abstract_charge_equilibration module~mod_post_processing_wrapper_single_structure->module~mod_abstract_electrostatics module~mod_post_processing_wrapper_single_structure->module~mod_abstract_property_model module~mod_post_processing_wrapper_single_structure->module~mod_ee4g_feature_calculator module~mod_post_processing_wrapper_single_structure->module~mod_global_feature_statistics module~mod_global_features_helper mod_global_features_helper module~mod_post_processing_wrapper_single_structure->module~mod_global_features_helper module~mod_post_processing_wrapper_single_structure->module~mod_periodic_table module~mod_post_processing_wrapper_single_structure->module~mod_settings module~mod_store_atomic_property_single_structure mod_store_atomic_property_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_store_atomic_property_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_timer module~mod_post_processing_wrapper_single_structure->module~mod_two_body module~mod_precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks module~mod_precalc_coulomb_matrix_all_chunks->module~mod_mpi module~mod_precalc_coulomb_matrix_all_chunks->module~mod_dataloader_file module~mod_precalc_coulomb_matrix_all_chunks->module~mod_feature_calculator module~mod_precalc_coulomb_matrix_all_chunks->module~mod_forward_batched 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_abstract_property_model module~mod_precalc_coulomb_matrix_all_chunks->module~mod_cutoff_function module~mod_precalc_coulomb_matrix_all_chunks->module~mod_data_container module~mod_precalc_coulomb_matrix_all_chunks->module~mod_periodic_table module~mod_precalc_coulomb_matrix_all_chunks->module~mod_settings module~mod_precalc_coulomb_matrix_all_chunks->module~mod_training_charge_equilibration module~mod_precalc_nl_deriv_features_single_chunk->module~mod_mpi module~mod_precalc_nl_deriv_features_single_chunk->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_memory_estimation module~mod_precalc_nl_deriv_features_single_chunk->module~mod_throw module~mod_precalc_nl_deriv_features_single_chunk->module~mod_cutoff_function module~mod_precalc_nl_deriv_features_single_chunk->module~mod_settings module~mod_precompute_features_all_chunks mod_precompute_features_all_chunks module~mod_precompute_features_all_chunks->module~mod_mpi module~mod_precompute_features_all_chunks->module~mod_dataloader_file module~mod_precompute_features_all_chunks->module~mod_feature_calculator 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_signal_handler module~mod_precompute_features_all_chunks->module~mod_structures module~mod_precompute_features_all_chunks->module~mod_throw module~mod_train_test_split mod_train_test_split module~mod_precompute_features_all_chunks->module~mod_train_test_split module~mod_precompute_features_all_chunks->module~mod_cutoff_function module~mod_precompute_features_all_chunks->module~mod_data_container module~mod_precompute_features_all_chunks->module~mod_decorations module~mod_precompute_features_all_chunks->module~mod_settings module~mod_precompute_global_features_all_chunks mod_precompute_global_features_all_chunks module~mod_precompute_global_features_all_chunks->module~mod_mpi module~mod_precompute_global_features_all_chunks->module~mod_dataloader_file module~mod_precompute_global_features_all_chunks->module~mod_feature_calculator module~mod_precompute_global_features_all_chunks->module~mod_feature_calculator_statistics module~mod_predict_ee4g_feature_calculator_multiple_structures mod_predict_ee4g_feature_calculator_multiple_structures 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_precompute_global_features_all_chunks->module~mod_signal_handler module~mod_precompute_global_features_all_chunks->module~mod_throw module~mod_precompute_global_features_all_chunks->module~mod_abstract_property_model module~mod_precompute_global_features_all_chunks->module~mod_cutoff_function module~mod_precompute_global_features_all_chunks->module~mod_data_container module~mod_precompute_global_features_all_chunks->module~mod_decorations module~mod_precompute_global_features_all_chunks->module~mod_ee4g_feature_calculator module~mod_precompute_global_features_all_chunks->module~mod_qeq_feature_calculator module~mod_precompute_global_features_all_chunks->module~mod_settings module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_mpi module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_databatcher module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_dataset_storage 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_predict_4g_charges_training_qeq_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_structures module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_throw module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_abstract_property_model module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_data_container module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_settings module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_timer module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_training_charge_equilibration 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_mpi 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_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_no_force_trick_single_structure->module~mod_structures module~mod_predict_4g_no_force_trick_single_structure->module~mod_abstract_property_model module~mod_predict_4g_no_force_trick_single_structure->module~mod_global_feature_calculator module~mod_predict_4g_no_force_trick_single_structure->module~mod_global_features_helper module~mod_predict_4g_no_force_trick_single_structure->module~mod_qeq_feature_calculator module~mod_predict_4g_no_force_trick_single_structure->module~mod_settings module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_mpi module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_databatcher module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_dataset_storage 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_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_multiple_structures->module~mod_structures module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_throw module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_abstract_property_model module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_global_feature_calculator 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_settings module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_mpi 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_4g_short_range_training_qeq_single_structure->module~mod_structures module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_global_feature_calculator module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_periodic_table module~mod_predict_all_chunks mod_predict_all_chunks module~mod_predict_all_chunks->module~mod_mpi module~mod_predict_all_chunks->module~mod_dataloader_file module~mod_predict_all_chunks->module~mod_dataset_storage module~mod_predict_all_chunks->module~mod_feature_calculator module~mod_predict_all_chunks->module~mod_hirshfeld_vdw 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_abstract_charge_equilibration module~mod_predict_all_chunks->module~mod_abstract_electrostatics module~mod_predict_all_chunks->module~mod_abstract_property_model module~mod_predict_all_chunks->module~mod_cutoff_function module~mod_predict_all_chunks->module~mod_settings module~mod_predict_all_chunks->module~mod_two_body module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_mpi module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_dataloader_file 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_structures module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_cutoff_function module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_ee4g_feature_calculator module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_qeq_feature_calculator module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_settings module~mod_predict_mode mod_predict_mode module~mod_predict_mode->module~mod_mpi module~mod_predict_mode->module~mod_dataloader_file module~mod_predict_mode->module~mod_dataset_storage module~mod_predict_mode->module~mod_feature_calculator module~mod_predict_mode->module~mod_feature_calculator_statistics module~mod_predict_mode->module~mod_hirshfeld_vdw module~mod_predict_mode->module~mod_initialize module~mod_predict_mode->module~mod_predict_multiple_structures module~mod_predict_mode->module~mod_signal_handler module~mod_predict_mode->module~mod_throw module~mod_write_outfiles mod_write_outfiles module~mod_predict_mode->module~mod_write_outfiles module~mod_predict_mode->module~mod_abstract_charge_equilibration module~mod_predict_mode->module~mod_abstract_electrostatics module~mod_predict_mode->module~mod_abstract_property_model module~mod_predict_mode->module~mod_cutoff_function module~mod_predict_mode->module~mod_decorations 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_predict_mode->module~mod_global_feature_statistics module~mod_predict_mode->module~mod_periodic_table module~mod_predict_mode->module~mod_qeq_feature_calculator module~mod_predict_mode->module~mod_settings module~mod_predict_mode->module~mod_timer module~mod_predict_mode->module~mod_two_body module~mod_predict_multiple_structures->module~mod_mpi module~mod_predict_multiple_structures->module~mod_databatcher module~mod_predict_multiple_structures->module~mod_dataset_storage 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_hirshfeld_vdw module~mod_predict_multiple_structures->module~mod_post_processing_wrapper_single_structure module~mod_predict_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_multiple_structures->module~mod_structures module~mod_predict_multiple_structures->module~mod_throw module~mod_predict_multiple_structures->module~mod_abstract_charge_equilibration module~mod_predict_multiple_structures->module~mod_abstract_electrostatics module~mod_predict_multiple_structures->module~mod_abstract_property_model module~mod_predict_multiple_structures->module~mod_ee4g_feature_calculator module~mod_predict_multiple_structures->module~mod_extrapolation_warning module~mod_predict_multiple_structures->module~mod_global_feature_statistics module~mod_predict_multiple_structures->module~mod_pair_electrostatics module~mod_predict_multiple_structures->module~mod_set_integer module~mod_predict_multiple_structures->module~mod_settings module~mod_predict_multiple_structures->module~mod_store_atomic_property_single_structure module~mod_predict_multiple_structures->module~mod_timer module~mod_predict_multiple_structures->module~mod_two_body module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_mpi module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_dataloader_file module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_dataset_storage 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_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_multiple_structures->module~mod_structures module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_abstract_property_model module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_qeq_feature_calculator module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_settings module~mod_predict_qeq_feature_calculator_single_structure->module~mod_mpi 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_structures 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_qeq_feature_calculator_single_structure->module~mod_qeq_feature_calculator module~mod_predict_qeq_feature_calculator_single_structure->module~mod_settings module~mod_predict_qeq_feature_calculator_single_structure->module~mod_training_charge_equilibration module~mod_predict_single_structure->module~mod_mpi 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_get_max_num_output_properties module~mod_predict_single_structure->module~mod_hirshfeld_vdw module~mod_predict_single_structure->module~mod_post_processing_wrapper_single_structure module~mod_predict_single_structure->module~mod_structures module~mod_predict_single_structure->module~mod_abstract_charge_equilibration module~mod_predict_single_structure->module~mod_abstract_electrostatics module~mod_predict_single_structure->module~mod_abstract_property_model module~mod_predict_single_structure->module~mod_ee4g_feature_calculator module~mod_predict_single_structure->module~mod_extrapolation_warning module~mod_predict_single_structure->module~mod_global_feature_statistics module~mod_predict_single_structure->module~mod_settings module~mod_predict_single_structure->module~mod_two_body module~mod_prediction_statistics->module~mod_mpi 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_prediction_statistics->module~mod_get_max_num_output_properties module~mod_prediction_statistics->module~mod_statistics_container module~mod_prediction_statistics->module~mod_structures module~mod_prediction_statistics->module~mod_abstract_property_model module~mod_prediction_statistics->module~mod_cutoff_function module~mod_prediction_statistics->module~mod_periodic_table module~mod_runner_interface->module~mod_mpi module~mod_runner_interface->module~mod_feature_calculator module~mod_runner_interface->module~mod_feature_map_neighborlist module~mod_runner_interface->module~mod_hirshfeld_vdw module~mod_runner_interface->module~mod_structures module~mod_runner_interface->module~mod_throw module~mod_runner_interface->module~mod_abstract_charge_equilibration module~mod_runner_interface->module~mod_abstract_electrostatics module~mod_runner_interface->module~mod_abstract_property_model module~mod_runner_interface->module~mod_cutoff_function module~mod_runner_interface->module~mod_ee4g_feature_calculator module~mod_runner_interface->module~mod_global_feature_statistics module~mod_runner_interface->module~mod_periodic_table module~mod_runner_interface->module~mod_settings module~mod_runner_interface->module~mod_two_body module~mod_runner_interface->module~mod_structures_helper module~mod_runner_interface_bindings->module~mod_mpi 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_feature_calculator_statistics module~mod_runner_interface_bindings->module~mod_get_max_num_output_properties module~mod_runner_interface_bindings->module~mod_hirshfeld_vdw module~mod_runner_interface_bindings->module~mod_initialize module~mod_runner_interface_bindings->module~mod_inputnn module~mod_runner_interface_bindings->module~mod_post_processing_2g_single_structure 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_throw module~mod_runner_interface_bindings->module~mod_calc_screening module~mod_runner_interface_bindings->module~mod_cutoff_function module~mod_runner_interface_bindings->module~mod_enforce_reading module~mod_runner_interface_bindings->module~mod_extrapolation_warning module~mod_runner_interface_bindings->module~mod_global_features_helper module~mod_runner_interface_bindings->module~mod_periodic_table module~mod_runner_interface_bindings->module~mod_qeq_feature_calculator module~mod_runner_interface_bindings->module~mod_settings module~mod_runner_interface_bindings->module~mod_timer module~mod_runner_interface_bindings->module~mod_two_body module~mod_runner_interface_bindings->module~mod_structures_helper module~mod_scalingdata->module~mod_mpi module~mod_scalingdata->module~mod_abstract_broadcast_file module~mod_scalingdata->module~mod_element module~mod_scalingdata->module~mod_feature_calculator module~mod_scalingdata->module~mod_throw module~mod_scalingdata->module~mod_periodic_table module~mod_signal_handler->module~mod_mpi module~mod_signal_handler->module~mod_throw module~mod_signal_handler->module~mod_write_headers module~mod_signal_handler->module~mod_global_warning module~mod_signal_handler->module~mod_timer module~mod_split_and_assign->module~mod_mpi module~mod_split_and_assign->module~mod_throw module~mod_split_data mod_split_data module~mod_split_data->module~mod_mpi module~mod_split_data->module~mod_abstract_broadcast_file module~mod_split_data->module~mod_throw module~mod_statistics_container->module~mod_mpi module~mod_statistics_container->module~mod_throw module~mod_statistics_container->module~mod_periodic_table module~mod_statistics_container->module~mod_table module~mod_statisticsfile mod_statisticsfile module~mod_statisticsfile->module~mod_mpi module~mod_statisticsfile->module~mod_abstract_broadcast_file module~mod_statisticsfile->module~mod_statistics_container module~mod_storage_container->module~mod_mpi module~mod_storage_container->module~mod_abstract_property_list module~mod_structure_batch_iterator->module~mod_mpi module~mod_structure_batch_iterator->module~mod_calc_atomic_properties module~mod_structure_batch_iterator->module~mod_databatcher 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_get_max_num_output_properties module~mod_structure_batch_iterator->module~mod_structures module~mod_structure_batch_iterator->module~mod_throw module~mod_structure_batch_iterator->module~mod_abstract_property_model module~mod_structure_batch_iterator->module~mod_global_feature_calculator module~mod_structure_batch_iterator->module~mod_global_features_helper module~mod_structure_batch_iterator->module~mod_settings module~mod_structures->module~mod_mpi module~mod_structures->module~mod_throw module~mod_structures->module~mod_array_helpers module~mod_structures->module~mod_linalg module~mod_structures->module~mod_periodic_table module~mod_structures->module~mod_structures_helper module~mod_sum_out mod_sum_out module~mod_sum_out->module~mod_mpi module~mod_sum_out->module~mod_genericfile module~mod_sum_out->module~mod_storage_container module~mod_sum_out->module~mod_throw module~mod_throw->module~mod_mpi 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_mpi module~mod_train_4g_atomic_charges_structure_batch->module~mod_abstractoptimizer module~mod_train_4g_atomic_charges_structure_batch->module~mod_create_batches module~mod_train_4g_atomic_charges_structure_batch->module~mod_dataloader_file module~mod_train_4g_atomic_charges_structure_batch->module~mod_feature_calculator module~mod_train_4g_atomic_charges_structure_batch->module~mod_forward_backward_batched module~mod_train_4g_atomic_charges_structure_batch->module~mod_forward_batched module~mod_train_4g_atomic_charges_structure_batch->module~mod_get_max_num_output_properties module~mod_train_4g_atomic_charges_structure_batch->module~mod_loss_abstract module~mod_train_4g_atomic_charges_structure_batch->module~mod_throw module~mod_train_helpers mod_train_helpers module~mod_train_4g_atomic_charges_structure_batch->module~mod_train_helpers module~mod_train_4g_atomic_charges_structure_batch->module~mod_abstract_property_model module~mod_train_4g_atomic_charges_structure_batch->module~mod_data_container module~mod_train_4g_atomic_charges_structure_batch->module~mod_periodic_table module~mod_train_4g_atomic_charges_structure_batch->module~mod_settings module~mod_train_4g_atomic_charges_structure_batch->module~mod_timer module~mod_train_4g_atomic_charges_structure_batch->module~mod_training_charge_equilibration module~mod_train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms module~mod_train_atomic_property_multiple_atoms->module~mod_mpi module~mod_train_atomic_property_multiple_atoms->module~mod_abstractoptimizer module~mod_train_atomic_property_multiple_atoms->module~mod_create_batches module~mod_train_atomic_property_multiple_atoms->module~mod_databatcher module~mod_train_atomic_property_multiple_atoms->module~mod_feature_calculator module~mod_train_atomic_property_multiple_atoms->module~mod_forward_backward_batched module~mod_train_atomic_property_multiple_atoms->module~mod_forward_batched module~mod_train_atomic_property_multiple_atoms->module~mod_loss_abstract module~mod_train_atomic_property_multiple_atoms->module~mod_structures module~mod_train_atomic_property_multiple_atoms->module~mod_train_helpers module~mod_train_atomic_property_multiple_atoms->module~mod_abstract_property_model module~mod_train_atomic_property_multiple_atoms->module~mod_periodic_table module~mod_train_atomic_property_multiple_atoms->module~mod_settings module~mod_train_atomic_property_multiple_atoms->module~mod_timer module~mod_train_energy_multiple_structures mod_train_energy_multiple_structures module~mod_train_energy_multiple_structures->module~mod_mpi module~mod_train_energy_multiple_structures->module~mod_abstractoptimizer module~mod_train_energy_multiple_structures->module~mod_dataset_storage module~mod_train_energy_multiple_structures->module~mod_forward_backward_batched module~mod_train_energy_multiple_structures->module~mod_forward_batched module~mod_train_energy_multiple_structures->module~mod_get_max_num_output_properties module~mod_train_energy_multiple_structures->module~mod_initialize module~mod_train_energy_multiple_structures->module~mod_loss_abstract module~mod_train_energy_multiple_structures->module~mod_structures module~mod_train_energy_multiple_structures->module~mod_throw module~mod_train_energy_multiple_structures->module~mod_train_helpers module~mod_train_energy_multiple_structures->module~mod_abstract_property_model module~mod_train_energy_multiple_structures->module~mod_periodic_table module~mod_train_energy_multiple_structures->module~mod_settings module~mod_train_energy_multiple_structures->module~mod_timer module~mod_train_forces_multiple_structures mod_train_forces_multiple_structures module~mod_train_forces_multiple_structures->module~mod_mpi module~mod_train_forces_multiple_structures->module~mod_abstractoptimizer module~mod_train_forces_multiple_structures->module~mod_dataset_storage module~mod_train_forces_multiple_structures->module~mod_forward_backward_gradient_batched module~mod_train_forces_multiple_structures->module~mod_forward_gradient_batched module~mod_train_forces_multiple_structures->module~mod_initialize module~mod_train_forces_multiple_structures->module~mod_loss_abstract module~mod_train_forces_multiple_structures->module~mod_structures module~mod_train_forces_multiple_structures->module~mod_throw module~mod_train_forces_multiple_structures->module~mod_train_energy_multiple_structures module~mod_train_forces_multiple_structures->module~mod_train_helpers module~mod_train_forces_multiple_structures->module~mod_abstract_property_model module~mod_train_forces_multiple_structures->module~mod_periodic_table module~mod_train_forces_multiple_structures->module~mod_settings module~mod_train_forces_multiple_structures->module~mod_timer module~mod_train_helpers->module~mod_mpi module~mod_train_helpers->module~mod_abstractoptimizer module~mod_train_helpers->module~mod_loss_abstract module~mod_train_helpers->module~mod_throw module~mod_train_helpers->module~mod_abstract_property_model module~mod_train_helpers->module~mod_decorations module~mod_train_helpers->module~mod_global_warning module~mod_train_helpers->module~mod_periodic_table module~mod_train_helpers->module~mod_settings module~mod_train_loop_4g_charges mod_train_loop_4g_charges module~mod_train_loop_4g_charges->module~mod_mpi module~mod_train_loop_4g_charges->module~mod_abstractoptimizer 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_dataloader_file module~mod_train_loop_4g_charges->module~mod_dataset_storage module~mod_train_loop_4g_charges->module~mod_feature_calculator module~mod_train_loop_4g_charges->module~mod_initialize module~mod_train_loop_4g_charges->module~mod_loss_abstract module~mod_train_loop_4g_charges->module~mod_output_files_and_cost_4g_charges module~mod_train_loop_4g_charges->module~mod_signal_handler module~mod_train_loop_4g_charges->module~mod_structures module~mod_train_loop_4g_charges->module~mod_throw module~mod_train_loop_4g_charges->module~mod_train_4g_atomic_charges_structure_batch module~mod_train_loop_4g_charges->module~mod_train_helpers module~mod_train_loop_4g_charges->module~mod_abstract_property_model module~mod_train_loop_4g_charges->module~mod_cutoff_function module~mod_train_loop_4g_charges->module~mod_data_container module~mod_train_loop_4g_charges->module~mod_decorations module~mod_train_loop_4g_charges->module~mod_settings module~mod_train_loop_4g_charges->module~mod_timer module~mod_train_loop_4g_charges->module~mod_training_charge_equilibration module~mod_train_loop_atomic_property mod_train_loop_atomic_property module~mod_train_loop_atomic_property->module~mod_mpi module~mod_train_loop_atomic_property->module~mod_abstractoptimizer 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_dataloader_file module~mod_train_loop_atomic_property->module~mod_dataset_storage module~mod_train_loop_atomic_property->module~mod_feature_calculator module~mod_train_loop_atomic_property->module~mod_initialize module~mod_train_loop_atomic_property->module~mod_loss_abstract 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_structures module~mod_train_loop_atomic_property->module~mod_throw module~mod_train_loop_atomic_property->module~mod_train_atomic_property_multiple_atoms module~mod_train_loop_atomic_property->module~mod_train_helpers module~mod_train_loop_atomic_property->module~mod_abstract_property_model module~mod_train_loop_atomic_property->module~mod_cutoff_function module~mod_train_loop_atomic_property->module~mod_decorations module~mod_train_loop_atomic_property->module~mod_settings module~mod_train_loop_atomic_property->module~mod_timer module~mod_train_loop_short_range mod_train_loop_short_range module~mod_train_loop_short_range->module~mod_mpi module~mod_train_loop_short_range->module~mod_abstractoptimizer 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_create_batches module~mod_train_loop_short_range->module~mod_dataloader_file module~mod_train_loop_short_range->module~mod_dataset_storage module~mod_train_loop_short_range->module~mod_feature_calculator module~mod_train_loop_short_range->module~mod_get_max_num_output_properties module~mod_train_loop_short_range->module~mod_initialize module~mod_train_loop_short_range->module~mod_loss_abstract module~mod_train_loop_short_range->module~mod_output_files_and_cost module~mod_train_loop_short_range->module~mod_output_files_and_cost_4g_short_range module~mod_train_loop_short_range->module~mod_predict_ee4g_feature_calculator_multiple_structures module~mod_train_loop_short_range->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_train_loop_short_range->module~mod_signal_handler module~mod_train_loop_short_range->module~mod_structures module~mod_train_loop_short_range->module~mod_throw 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_train_helpers module~mod_train_loop_short_range->module~mod_abstract_charge_equilibration module~mod_train_loop_short_range->module~mod_abstract_electrostatics module~mod_train_loop_short_range->module~mod_abstract_property_model module~mod_train_loop_short_range->module~mod_cutoff_function module~mod_train_loop_short_range->module~mod_decorations module~mod_train_loop_short_range->module~mod_ee4g_feature_calculator module~mod_train_loop_short_range->module~mod_global_feature_calculator module~mod_train_loop_short_range->module~mod_global_feature_statistics module~mod_train_loop_short_range->module~mod_global_features_helper module~mod_train_loop_short_range->module~mod_periodic_table module~mod_train_loop_short_range->module~mod_qeq_feature_calculator module~mod_train_loop_short_range->module~mod_set_integer module~mod_train_loop_short_range->module~mod_settings module~mod_train_loop_short_range->module~mod_timer module~mod_train_mode mod_train_mode module~mod_train_mode->module~mod_mpi module~mod_train_mode->module~mod_abstractoptimizer module~mod_train_mode->module~mod_cost_epoch module~mod_train_mode->module~mod_dataloader_file module~mod_train_mode->module~mod_dataset_statistics module~mod_train_mode->module~mod_dataset_statistics_chi_all_chunks module~mod_train_mode->module~mod_dataset_storage module~mod_train_mode->module~mod_feature_calculator module~mod_train_mode->module~mod_feature_calculator_statistics module~mod_train_mode->module~mod_feature_map_scaling_all_chunks module~mod_train_mode->module~mod_initialize module~mod_train_mode->module~mod_precalc_coulomb_matrix_all_chunks module~mod_train_mode->module~mod_precalc_nl_deriv_features_single_chunk module~mod_train_mode->module~mod_predict_4g_charges_training_qeq_multiple_structures 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_mode->module~mod_statistics_container module~mod_train_mode->module~mod_throw 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_train_test_split module~mod_train_mode->module~mod_write_outfiles_training module~mod_train_mode->module~mod_abstract_charge_equilibration module~mod_train_mode->module~mod_abstract_electrostatics module~mod_train_mode->module~mod_abstract_property_model module~mod_train_mode->module~mod_cutoff_function module~mod_train_mode->module~mod_data_container module~mod_train_mode->module~mod_decorations module~mod_train_mode->module~mod_ee4g_feature_calculator module~mod_train_mode->module~mod_global_feature_calculator module~mod_train_mode->module~mod_lossfunctions module~mod_train_mode->module~mod_periodic_table module~mod_train_mode->module~mod_qeq_feature_calculator module~mod_train_mode->module~mod_settings module~mod_train_mode->module~mod_timer module~mod_train_mode->module~mod_training_charge_equilibration module~mod_train_mode->module~mod_two_body module~mod_train_test_split->module~mod_mpi module~mod_train_test_split->module~mod_cost_epoch module~mod_train_test_split->module~mod_databatcher module~mod_train_test_split->module~mod_dataset_storage module~mod_train_test_split->module~mod_split_data module~mod_train_test_split->module~mod_throw module~mod_train_test_split->module~mod_decorations module~mod_train_test_split->module~mod_settings module~mod_write_headers->module~mod_mpi module~mod_write_headers->module~mod_abstractoptimizer module~mod_write_headers->module~mod_throw module~mod_write_headers->module~mod_abstract_property_model module~mod_write_headers->module~mod_decorations module~mod_write_headers->module~mod_settings module~mod_write_headers->module~mod_timer module~mod_write_outfiles->module~mod_mpi module~mod_write_outfiles->module~mod_dataset_storage module~mod_write_outfiles->module~mod_genericfile module~mod_write_outfiles->module~mod_initialize module~mod_write_outfiles->module~mod_sum_out module~mod_write_outfiles->module~mod_throw module~mod_write_outfiles_training->module~mod_mpi module~mod_write_outfiles_training->module~mod_cost_epoch module~mod_write_outfiles_training->module~mod_dataset_storage module~mod_write_outfiles_training->module~mod_genericfile module~mod_write_outfiles_training->module~mod_write_outfiles module~mod_write_outfiles_training->module~mod_abstract_property_model module~mod_write_outfiles_training->module~mod_settings module~smod_validate_settings smod_validate_settings module~smod_validate_settings->module~mod_mpi module~smod_validate_settings->module~mod_throw module~smod_validate_settings->module~mod_global_warning module~smod_validate_settings->module~mod_settings program~runner RuNNer program~runner->module~mod_mpi program~runner->module~mod_abstractoptimizer program~runner->module~mod_calculate_coulomb_matrix program~runner->module~mod_cleanup program~runner->module~mod_dataloader_file program~runner->module~mod_feature_calculator program~runner->module~mod_hirshfeld_vdw program~runner->module~mod_initialize program~runner->module~mod_inputdata program~runner->module~mod_precompute_features_all_chunks program~runner->module~mod_precompute_global_features_all_chunks program~runner->module~mod_predict_mode program~runner->module~mod_signal_handler program~runner->module~mod_throw program~runner->module~mod_train_mode program~runner->module~mod_write_headers program~runner->module~mod_abstract_charge_equilibration program~runner->module~mod_abstract_electrostatics program~runner->module~mod_abstract_property_model module~mod_cmd_args mod_cmd_args program~runner->module~mod_cmd_args program~runner->module~mod_cutoff_function program~runner->module~mod_ee4g_feature_calculator program~runner->module~mod_global_warning program~runner->module~mod_lossfunctions program~runner->module~mod_qeq_feature_calculator program~runner->module~mod_settings program~runner->module~mod_timer program~runner->module~mod_two_body module~cublas_wrapper cublas_wrapper program~runner->module~cublas_wrapper 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_angular_symmetry_function->module~mod_structures module~mod_abstract_symmetry_function mod_abstract_symmetry_function module~mod_abstract_angular_symmetry_function->module~mod_abstract_symmetry_function module~mod_abstract_angular_symmetry_function->module~mod_periodic_table module~mod_abstract_charge_equilibration->module~mod_structures module~mod_abstract_charge_equilibration->module~mod_abstract_electrostatics module~mod_abstract_charge_equilibration->module~mod_periodic_table module~mod_abstract_electrostatics->module~mod_structures module~mod_abstract_iterative_charge_equilibration mod_abstract_iterative_charge_equilibration module~mod_abstract_iterative_charge_equilibration->module~mod_throw module~mod_abstract_iterative_charge_equilibration->module~mod_abstract_charge_equilibration module~mod_abstract_iterative_charge_equilibration->module~mod_abstract_electrostatics module~mod_abstract_iterative_charge_equilibration->module~mod_pair_electrostatics module~mod_abstract_property_model->module~mod_initialize_array module~mod_abstract_property_model->module~mod_throw module~mod_abstract_property_model->module~mod_array_helpers module~mod_abstract_property_model->module~mod_settings 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_structures module~mod_abstract_radial_symmetry_function->module~mod_abstract_symmetry_function module~mod_abstract_symmetry_function->module~mod_feature_map_neighborlist module~mod_abstract_symmetry_function->module~mod_structures module~mod_abstract_symmetry_function->module~mod_throw 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_activationfunctions mod_activationfunctions module~mod_activationfunctions->module~mod_throw module~mod_adam mod_adam module~mod_adam->module~mod_abstractoptimizer module~mod_adam->module~mod_throw module~mod_adam->module~mod_decorations module~mod_learning_rate mod_learning_rate module~mod_adam->module~mod_learning_rate module~mod_loss_mse mod_loss_mse module~mod_adam->module~mod_loss_mse module~mod_adam->module~mod_lossfunctions module~mod_analyse_a_prime_matrix_eigenvalues mod_analyse_a_prime_matrix_eigenvalues module~mod_analyse_a_prime_matrix_eigenvalues->module~mod_structures module~mod_analyse_a_prime_matrix_eigenvalues->module~mod_abstract_electrostatics module~mod_analyse_a_prime_matrix_eigenvalues->module~mod_abstract_property_model module~mod_analyse_a_prime_matrix_eigenvalues->module~mod_pair_electrostatics module~mod_analyse_a_prime_matrix_eigenvalues->module~mod_periodic_table module~mod_analyse_a_prime_matrix_eigenvalues->module~mod_direct_charge_equilibration module~mod_angular_symmetry_function_3->module~mod_feature_map_neighborlist module~mod_angular_symmetry_function_3->module~mod_structures module~mod_angular_symmetry_function_3->module~mod_throw 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_cutoff_function module~mod_angular_symmetry_function_3->module~mod_feature_map module~mod_angular_symmetry_function_3->module~mod_periodic_table module~mod_angular_symmetry_function_3->module~mod_hash module~mod_angular_symmetry_function_8->module~mod_feature_map_neighborlist module~mod_angular_symmetry_function_8->module~mod_structures module~mod_angular_symmetry_function_8->module~mod_throw 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_cutoff_function module~mod_angular_symmetry_function_8->module~mod_feature_map module~mod_angular_symmetry_function_8->module~mod_periodic_table module~mod_angular_symmetry_function_8->module~mod_hash module~mod_angular_symmetry_function_9->module~mod_feature_map_neighborlist module~mod_angular_symmetry_function_9->module~mod_structures module~mod_angular_symmetry_function_9->module~mod_throw 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_cutoff_function module~mod_angular_symmetry_function_9->module~mod_feature_map module~mod_angular_symmetry_function_9->module~mod_periodic_table module~mod_angular_symmetry_function_9->module~mod_hash module~mod_array_helpers->module~mod_throw module~mod_atomic_descriptor->module~mod_element module~mod_atomic_descriptor->module~mod_structures module~mod_calc_screening->module~mod_feature_map_neighborlist module~mod_calc_screening->module~mod_structures module~mod_chain_features->module~mod_feature_calculator module~mod_chain_features->module~mod_feature_map_neighborlist module~mod_cmd_args->module~mod_throw module~mod_cutoff_function->module~mod_throw module~mod_cutoff_function_null mod_cutoff_function_null module~mod_cutoff_function->module~mod_cutoff_function_null module~mod_cutoff_function_null->module~mod_throw module~mod_data_container->module~mod_throw module~mod_decorations->module~mod_throw module~mod_dense_layer mod_dense_layer module~mod_dense_layer->module~mod_initialize_array module~mod_dense_layer->module~mod_throw module~mod_dense_layer->module~mod_activationfunctions module~mod_dense_layer->module~mod_decorations module~mod_dense_layer->module~mod_global_warning module~mod_dense_layer->module~mod_linalg module~mod_dense_layer->module~mod_nan_check module~mod_dense_layer_with_single_activations mod_dense_layer_with_single_activations module~mod_dense_layer_with_single_activations->module~mod_throw module~mod_dense_layer_with_single_activations->module~mod_activationfunctions module~mod_dense_layer_with_single_activations->module~mod_decorations module~mod_dense_layer_with_single_activations->module~mod_dense_layer module~mod_dense_layer_with_single_activations->module~mod_global_warning module~mod_dense_layer_with_single_activations->module~mod_linalg module~mod_dubious_feature_map_handler->module~mod_throw module~mod_dubious_feature_map_handler->module~mod_decorations module~mod_dubious_feature_map_handler->module~mod_dynamic_double_array module~mod_dynamic_double_array->module~mod_throw module~mod_ee4g_feature_calculator->module~mod_feature_map_neighborlist module~mod_ee4g_feature_calculator->module~mod_inputnn module~mod_ee4g_feature_calculator->module~mod_structures module~mod_ee4g_feature_calculator->module~mod_throw module~mod_ee4g_feature_calculator->module~mod_global_feature_calculator module~mod_ee4g_feature_calculator->module~mod_periodic_table module~mod_ee4g_feature_calculator->module~mod_settings module~mod_outer_product mod_outer_product module~mod_ee4g_feature_calculator->module~mod_outer_product module~mod_electric_field_prefactor->module~mod_feature_map_neighborlist module~mod_electric_field_prefactor->module~mod_settings module~mod_elemental_property_model->module~mod_initialize_array module~mod_elemental_property_model->module~mod_throw module~mod_elemental_property_model->module~mod_abstract_property_model module~mod_elemental_property_model->module~mod_activationfunctions module~mod_elemental_property_model->module~mod_array_helpers module~mod_elemental_property_model->module~mod_decorations module~mod_elemental_property_model->module~mod_periodic_table module~mod_enforce_reading->module~mod_feature_calculator module~mod_enforce_reading->module~mod_abstract_property_model module~mod_enforce_reading->module~mod_global_feature_calculator module~mod_enforce_reading->module~mod_global_warning module~mod_enforce_reading->module~mod_settings module~mod_ewald_summation->module~mod_neighbor_grid module~mod_ewald_summation->module~mod_neighborlist_helper module~mod_ewald_summation->module~mod_abstract_electrostatics module~mod_ewald_summation->module~mod_linalg module~mod_ewald_summation->module~mod_pair_electrostatics module~mod_ewald_summation->module~mod_outer_product module~mod_extrapolation_warning->module~mod_throw module~mod_extrapolation_warning->module~mod_periodic_table module~mod_feature_map->module~mod_feature_map_neighborlist module~mod_feature_map->module~mod_structures module~mod_feature_map->module~mod_throw module~mod_feature_map->module~mod_cutoff_function module~mod_feature_map->module~mod_sanitize module~mod_feature_map->module~mod_hash module~mod_fft_potential mod_fft_potential module~mod_fft_potential->module~mod_neighborlist_helper module~mod_fft_potential->module~mod_throw module~mod_fft_potential->module~mod_linalg module~mod_fft_potential->module~mod_structures_helper module~mod_global_feature_calculator->module~mod_statistics_container module~mod_global_feature_calculator->module~mod_structures module~mod_global_feature_calculator->module~mod_throw module~mod_global_feature_calculator->module~mod_data_container module~mod_global_feature_calculator->module~mod_global_feature_statistics module~mod_global_feature_calculator->module~mod_periodic_table module~mod_global_feature_calculator->module~mod_training_charge_equilibration module~mod_global_feature_statistics->module~mod_statistics_container module~mod_global_feature_statistics->module~mod_statisticsfile module~mod_global_feature_statistics->module~mod_throw module~mod_global_feature_statistics->module~mod_periodic_table module~mod_global_features_helper->module~mod_feature_calculator module~mod_global_features_helper->module~mod_structures module~mod_global_features_helper->module~mod_extrapolation_warning module~mod_global_features_helper->module~mod_global_feature_calculator module~mod_global_features_helper->module~mod_global_feature_statistics module~mod_global_warning->module~mod_throw module~mod_gradient_descent mod_gradient_descent module~mod_gradient_descent->module~mod_abstractoptimizer module~mod_gradient_descent->module~mod_throw module~mod_gradient_descent->module~mod_decorations module~mod_gradient_descent->module~mod_learning_rate module~mod_gradient_descent->module~mod_loss_mse module~mod_gradient_descent->module~mod_lossfunctions module~mod_hdnn->module~mod_initialize_array module~mod_hdnn->module~mod_throw module~mod_hdnn->module~mod_abstract_property_model module~mod_hdnn->module~mod_array_helpers module~mod_hdnn->module~mod_decorations module~mod_hdnn->module~mod_global_warning module~mod_neural_network mod_neural_network module~mod_hdnn->module~mod_neural_network module~mod_hdnn->module~mod_periodic_table module~mod_hdnn->module~mod_settings module~mod_input_layer mod_input_layer module~mod_input_layer->module~mod_throw module~mod_input_layer->module~mod_decorations module~mod_input_layer_with_activations mod_input_layer_with_activations module~mod_input_layer_with_activations->module~mod_throw module~mod_input_layer_with_activations->module~mod_activationfunctions module~mod_input_layer_with_activations->module~mod_decorations module~mod_input_layer_with_activations->module~mod_global_warning module~mod_input_layer_with_activations->module~mod_input_layer module~mod_learning_rate->module~mod_abstractoptimizer module~mod_linalg->module~mod_throw module~mod_linalg->module~mod_settings module~mod_linalg->module~cublas_wrapper module~mod_loss_mae->module~mod_loss_abstract module~mod_loss_mse->module~mod_loss_abstract module~mod_loss_mse_torch mod_loss_mse_torch module~mod_loss_mse_torch->module~mod_loss_abstract module~mod_loss_rmse mod_loss_rmse module~mod_loss_rmse->module~mod_loss_abstract module~mod_lossfunctions->module~mod_loss_abstract module~mod_lossfunctions->module~mod_throw module~mod_lossfunctions->module~mod_loss_mae module~mod_lossfunctions->module~mod_loss_mse module~mod_lossfunctions->module~mod_loss_mse_torch module~mod_lossfunctions->module~mod_loss_rmse module~mod_nada_opt mod_nada_opt module~mod_nada_opt->module~mod_abstractoptimizer module~mod_nada_opt->module~mod_throw module~mod_nada_opt->module~mod_decorations module~mod_nada_opt->module~mod_learning_rate module~mod_nada_opt->module~mod_loss_mse module~mod_nada_opt->module~mod_lossfunctions module~mod_nan_check->module~mod_throw module~mod_neural_network->module~mod_throw module~mod_neural_network->module~mod_activationfunctions module~mod_neural_network->module~mod_decorations module~mod_layers mod_layers module~mod_neural_network->module~mod_layers module~mod_optimizers->module~mod_abstractoptimizer module~mod_optimizers->module~mod_kalman_filter module~mod_optimizers->module~mod_kalman_filter_std module~mod_optimizers->module~mod_throw module~mod_optimizers->module~mod_adam module~mod_optimizers->module~mod_gradient_descent module~mod_optimizers->module~mod_nada_opt module~mod_stochastic_gradient_descent mod_stochastic_gradient_descent module~mod_optimizers->module~mod_stochastic_gradient_descent module~mod_overlap_matrix->module~mod_feature_map_neighborlist module~mod_overlap_matrix->module~mod_structures module~mod_overlap_matrix->module~mod_cutoff_function module~mod_overlap_matrix->module~mod_feature_map module~mod_pair_electrostatics->module~mod_throw module~mod_pair_electrostatics->module~mod_abstract_electrostatics module~mod_parameter_file->module~mod_abstract_broadcast_file module~mod_parameter_file->module~mod_throw module~mod_parameter_file->module~mod_nan_check module~mod_parse_logical_keyword->module~mod_throw module~mod_periodic_table->module~mod_throw module~mod_periodic_table->module~mod_array_helpers module~mod_pppm->module~mod_neighbor_grid module~mod_pppm->module~mod_throw module~mod_pppm->module~mod_abstract_electrostatics module~mod_pppm->module~mod_ewald_summation module~mod_pppm->module~mod_linalg module~mod_pppm->module~mod_pair_electrostatics module~mod_pppm->module~mod_pw module~mod_pppm->module~mod_outer_product module~mod_pw->module~mod_throw module~mod_pw->module~mod_abstract_electrostatics module~mod_pw->module~mod_fft_potential module~mod_qeq_feature_calculator->module~mod_inputnn module~mod_qeq_feature_calculator->module~mod_structures module~mod_qeq_feature_calculator->module~mod_throw module~mod_qeq_feature_calculator->module~mod_global_feature_calculator module~mod_qeq_feature_calculator->module~mod_settings module~mod_qeq_feature_calculator->module~mod_training_charge_equilibration module~mod_radial_symmetry_function_1->module~mod_feature_map_neighborlist module~mod_radial_symmetry_function_1->module~mod_structures module~mod_radial_symmetry_function_1->module~mod_throw module~mod_radial_symmetry_function_1->module~mod_abstract_radial_symmetry_function module~mod_radial_symmetry_function_1->module~mod_cutoff_function module~mod_radial_symmetry_function_1->module~mod_feature_map module~mod_radial_symmetry_function_1->module~mod_periodic_table module~mod_radial_symmetry_function_1->module~mod_hash module~mod_radial_symmetry_function_2->module~mod_feature_map_neighborlist module~mod_radial_symmetry_function_2->module~mod_structures module~mod_radial_symmetry_function_2->module~mod_throw 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_cutoff_function module~mod_radial_symmetry_function_2->module~mod_feature_map module~mod_radial_symmetry_function_2->module~mod_periodic_table module~mod_radial_symmetry_function_2->module~mod_hash module~mod_sanitize->module~mod_throw module~mod_set_character->module~mod_throw module~mod_set_integer->module~mod_throw module~mod_set_real mod_set_real module~mod_set_real->module~mod_throw module~mod_settings->module~mod_throw module~mod_settings->module~mod_periodic_table module~mod_spin_prefactor->module~mod_feature_map_neighborlist module~mod_stochastic_gradient_descent->module~mod_abstractoptimizer module~mod_stochastic_gradient_descent->module~mod_throw module~mod_stochastic_gradient_descent->module~mod_decorations module~mod_stochastic_gradient_descent->module~mod_learning_rate module~mod_stochastic_gradient_descent->module~mod_loss_mse module~mod_stochastic_gradient_descent->module~mod_lossfunctions module~mod_store_atomic_property_single_structure->module~mod_dataset_storage module~mod_store_atomic_property_single_structure->module~mod_structures module~mod_store_atomic_property_single_structure->module~mod_settings module~mod_structureout mod_structureout module~mod_structureout->module~mod_genericfile module~mod_sys mod_sys module~mod_sys->module~mod_throw module~mod_table->module~mod_throw module~mod_table->module~mod_decorations module~mod_timer->module~mod_throw module~mod_training_charge_equilibration->module~mod_structures module~mod_training_charge_equilibration->module~mod_abstract_electrostatics module~mod_training_charge_equilibration->module~mod_data_container module~mod_training_charge_equilibration->module~mod_ewald_summation module~mod_training_charge_equilibration->module~mod_linalg module~mod_training_charge_equilibration->module~mod_pair_electrostatics module~mod_cross_matrix mod_cross_matrix module~mod_training_charge_equilibration->module~mod_cross_matrix module~mod_two_body->module~mod_dataloader_file module~mod_two_body->module~mod_dataset_storage module~mod_two_body->module~mod_feature_map_neighborlist module~mod_two_body->module~mod_structures module~mod_two_body->module~mod_throw module~mod_two_body->module~mod_cutoff_function module~mod_two_body->module~mod_periodic_table module~mod_two_body->module~mod_settings module~smod_initialize_from_file smod_initialize_from_file module~smod_initialize_from_file->module~mod_inputnn module~smod_initialize_from_file->module~mod_throw module~smod_initialize_from_file->module~mod_global_warning module~smod_initialize_from_file->module~mod_periodic_table module~smod_initialize_from_file->module~mod_settings module~smod_original smod_original module~smod_original->module~mod_throw module~smod_original->module~mod_overlap_matrix module~smod_settings_print smod_settings_print module~smod_settings_print->module~mod_throw module~smod_settings_print->module~mod_periodic_table module~smod_settings_print->module~mod_settings module~smod_smooth smod_smooth module~smod_smooth->module~mod_throw module~smod_smooth->module~mod_overlap_matrix module~cublas_wrapper->module~mod_settings module~mod_committee_helper->module~mod_settings module~mod_cross_matrix->module~mod_linalg module~mod_direct_charge_equilibration->module~mod_abstract_charge_equilibration module~mod_direct_charge_equilibration->module~mod_abstract_electrostatics module~mod_direct_charge_equilibration->module~mod_linalg module~mod_gradient_clipping->module~mod_settings module~mod_hash->module~mod_periodic_table module~mod_iterative_charge_equilibration_cg->module~mod_abstract_iterative_charge_equilibration module~mod_iterative_charge_equilibration_sqnm->module~mod_abstract_iterative_charge_equilibration module~sqnm sqnm module~mod_iterative_charge_equilibration_sqnm->module~sqnm module~mod_layers->module~mod_dense_layer module~mod_layers->module~mod_dense_layer_with_single_activations module~mod_layers->module~mod_input_layer module~mod_layers->module~mod_input_layer_with_activations module~mod_outer_product->module~mod_linalg module~mod_structures_helper->module~mod_linalg module~rocblas_wrapper rocblas_wrapper module~rocblas_wrapper->module~mod_settings 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_constructor->module~mod_periodic_table 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~sqnm->module~mod_linalg proc~calc_lambda_q_derivatives mod_pw::PwCalculator%calc_lambda_q_derivatives proc~calc_lambda_q_derivatives->module~mod_linalg proc~calc_pw_energy mod_fft_potential::PWPotCalculator%calc_pw_energy proc~calc_pw_energy->module~mod_linalg proc~calc_pw_stress mod_fft_potential::PWPotCalculator%calc_pw_stress proc~calc_pw_stress->module~mod_linalg proc~rho_to_grid_grid mod_fft_potential::PWPotCalculator%rho_to_grid_grid proc~rho_to_grid_grid->module~mod_linalg

Module Variables

  • mpierror : integer
  • num_images : integer
  • this_image : integer
  • MPI_INTEGER : integer
  • MPI_INT : integer
  • MPI_DOUBLE : integer
  • MPI_CHARACTER : integer
  • MPI_LOGICAL : integer
  • MPI_COMM_WORLD : integer
  • MPI_STATUS_IGNORE : integer
  • MPI_SUM : integer
  • MPI_MAX : integer
  • MPI_MIN : integer
  • MPI_SUCCESS : integer

Procedures Summary

Name Type Description
safe_mpi_init Subroutine Initialize MPI only if it has not been initialized yet. Tests run via pFUnit with MPI enabled:...
mpi_gather_wrap_int Subroutine
mpi_gather_wrap_double Subroutine
mpi_gather_wrap_double_2d Subroutine
mpi_gather_wrap_int_2d Subroutine
mpi_gather_wrap_double_3d Subroutine
MPI_INIT Subroutine
MPI_INITIALIZED Subroutine
MPI_COMM_SIZE Subroutine
MPI_COMM_RANK Subroutine
MPI_BARRIER Subroutine
MPI_ABORT Subroutine
MPI_FINALIZE Subroutine
MPI_GATHER_INTEGER Subroutine
MPI_GATHER_INTEGER_SINGLE Subroutine
MPI_GATHER_DOUBLE Subroutine
MPI_GATHER_DOUBLE_SINGLE Subroutine
MPI_GATHERV_INTEGER Subroutine
MPI_GATHERV_INTEGER_2D Subroutine
MPI_GATHERV_INTEGER_SINGLE Subroutine
MPI_GATHERV_DOUBLE Subroutine
MPI_GATHERV_DOUBLE_2D Subroutine
MPI_GATHERV_DOUBLE_3D Subroutine
MPI_GATHERV_DOUBLE_SINGLE Subroutine
MPI_REDUCE_DOUBLE Subroutine
MPI_REDUCE_DOUBLE_SINGLE Subroutine
MPI_REDUCE_INTEGER Subroutine
MPI_REDUCE_INTEGER_SINGLE Subroutine
MPI_ALLREDUCE_INTEGER_SINGLE Subroutine
MPI_ALLREDUCE_INTEGER Subroutine
MPI_ALLREDUCE_DOUBLE_SINGLE Subroutine
MPI_ALLREDUCE_DOUBLE Subroutine
MPI_ALLREDUCE_CHARACTER_SINGLE Subroutine
MPI_ALLREDUCE_CHARACTER Subroutine
MPI_SEND Subroutine
MPI_RECV Subroutine
MPI_BCAST Subroutine

Interface Details

interface mpi_gather_wrap

interface MPI_ALLREDUCE

interface MPI_REDUCE

interface MPI_GATHER

interface MPI_GATHERV

Procedure Details

subroutine safe_mpi_init

subroutine safe_mpi_init( &
    ierror &
)

Initialize MPI only if it has not been initialized yet.

Tests run via pFUnit with MPI enabled: pFUnit already calls MPI_Init before the first test. Each subsequent test calling MPI_Init directly triggers a fatal "initialized more than once" error in Open MPI. This wrapper uses MPI_INITIALIZED to guard against that.

Arguments

  • ierror : integer [out]

subroutine mpi_gather_wrap_int

subroutine mpi_gather_wrap_int( &
    arr, &
    arr_size_per_process &
)

Arguments

  • arr : integer (dim: (:)) [inout]
  • arr_size_per_process : integer [in]

Called By

proc~~mpi_gather_wrap_int~~CalledByGraph proc~mpi_gather_wrap_int mod_mpi::mpi_gather_wrap_int interface~mpi_gather_wrap mod_mpi::mpi_gather_wrap interface~mpi_gather_wrap->proc~mpi_gather_wrap_int proc~write_outfiles_training_single_committee_member mod_write_outfiles_training::write_outfiles_training_single_committee_member proc~write_outfiles_training_single_committee_member->interface~mpi_gather_wrap proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~write_outfiles_all_models->proc~write_outfiles_training_single_committee_member proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~report_cost_epoch->proc~write_outfiles_all_models proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~report_cost_epoch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~output_files_and_cost_4g_charges->proc~report_cost_epoch proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~output_files_and_cost_4g_short_range->proc~report_cost_epoch proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_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~output_files_and_cost proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range program~runner RuNNer program~runner->proc~train_mode

subroutine mpi_gather_wrap_double

subroutine mpi_gather_wrap_double( &
    arr, &
    arr_size_per_process &
)

Arguments

  • arr : real(DP) (dim: (:)) [inout]
  • arr_size_per_process : integer [in]

Called By

proc~~mpi_gather_wrap_double~~CalledByGraph proc~mpi_gather_wrap_double mod_mpi::mpi_gather_wrap_double interface~mpi_gather_wrap mod_mpi::mpi_gather_wrap interface~mpi_gather_wrap->proc~mpi_gather_wrap_double proc~write_outfiles_training_single_committee_member mod_write_outfiles_training::write_outfiles_training_single_committee_member proc~write_outfiles_training_single_committee_member->interface~mpi_gather_wrap proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~write_outfiles_all_models->proc~write_outfiles_training_single_committee_member proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~report_cost_epoch->proc~write_outfiles_all_models proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~report_cost_epoch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~output_files_and_cost_4g_charges->proc~report_cost_epoch proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~output_files_and_cost_4g_short_range->proc~report_cost_epoch proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_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~output_files_and_cost proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range program~runner RuNNer program~runner->proc~train_mode

subroutine mpi_gather_wrap_double_2d

subroutine mpi_gather_wrap_double_2d( &
    arr, &
    dim1, &
    dim2_per_process &
)

Arguments

  • arr : real(DP) (dim: (:,:)) [inout]
  • dim1 : integer [in]
  • dim2_per_process : integer [in]

Called By

proc~~mpi_gather_wrap_double_2d~~CalledByGraph proc~mpi_gather_wrap_double_2d mod_mpi::mpi_gather_wrap_double_2d interface~mpi_gather_wrap mod_mpi::mpi_gather_wrap interface~mpi_gather_wrap->proc~mpi_gather_wrap_double_2d proc~write_outfiles_training_single_committee_member mod_write_outfiles_training::write_outfiles_training_single_committee_member proc~write_outfiles_training_single_committee_member->interface~mpi_gather_wrap proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~write_outfiles_all_models->proc~write_outfiles_training_single_committee_member proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~report_cost_epoch->proc~write_outfiles_all_models proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~report_cost_epoch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~output_files_and_cost_4g_charges->proc~report_cost_epoch proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~output_files_and_cost_4g_short_range->proc~report_cost_epoch proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_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~output_files_and_cost proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range program~runner RuNNer program~runner->proc~train_mode

subroutine mpi_gather_wrap_int_2d

subroutine mpi_gather_wrap_int_2d( &
    arr, &
    dim1, &
    dim2_per_process &
)

Arguments

  • arr : integer (dim: (:,:)) [inout]
  • dim1 : integer [in]
  • dim2_per_process : integer [in]

Called By

proc~~mpi_gather_wrap_int_2d~~CalledByGraph proc~mpi_gather_wrap_int_2d mod_mpi::mpi_gather_wrap_int_2d interface~mpi_gather_wrap mod_mpi::mpi_gather_wrap interface~mpi_gather_wrap->proc~mpi_gather_wrap_int_2d proc~write_outfiles_training_single_committee_member mod_write_outfiles_training::write_outfiles_training_single_committee_member proc~write_outfiles_training_single_committee_member->interface~mpi_gather_wrap proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~write_outfiles_all_models->proc~write_outfiles_training_single_committee_member proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~report_cost_epoch->proc~write_outfiles_all_models proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~report_cost_epoch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~output_files_and_cost_4g_charges->proc~report_cost_epoch proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~output_files_and_cost_4g_short_range->proc~report_cost_epoch proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_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~output_files_and_cost proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range program~runner RuNNer program~runner->proc~train_mode

subroutine mpi_gather_wrap_double_3d

subroutine mpi_gather_wrap_double_3d( &
    arr, &
    dim1, &
    dim2, &
    dim3_per_process &
)

Arguments

  • arr : real(DP) (dim: (:,:,:)) [inout]
  • dim1 : integer [in]
  • dim2 : integer [in]
  • dim3_per_process : integer [in]

Called By

proc~~mpi_gather_wrap_double_3d~~CalledByGraph proc~mpi_gather_wrap_double_3d mod_mpi::mpi_gather_wrap_double_3d interface~mpi_gather_wrap mod_mpi::mpi_gather_wrap interface~mpi_gather_wrap->proc~mpi_gather_wrap_double_3d proc~write_outfiles_training_single_committee_member mod_write_outfiles_training::write_outfiles_training_single_committee_member proc~write_outfiles_training_single_committee_member->interface~mpi_gather_wrap proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~write_outfiles_all_models->proc~write_outfiles_training_single_committee_member proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~report_cost_epoch->proc~write_outfiles_all_models proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~report_cost_epoch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~output_files_and_cost_4g_charges->proc~report_cost_epoch proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~output_files_and_cost_4g_short_range->proc~report_cost_epoch proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_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~output_files_and_cost proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range program~runner RuNNer program~runner->proc~train_mode

subroutine MPI_INIT

subroutine MPI_INIT( &
    ierror &
)

Arguments

  • ierror : integer [out]

Called By

proc~~mpi_init~~CalledByGraph proc~mpi_init mod_mpi::MPI_INIT proc~safe_mpi_init mod_mpi::safe_mpi_init proc~safe_mpi_init->proc~mpi_init program~runner RuNNer program~runner->proc~mpi_init

subroutine MPI_INITIALIZED

subroutine MPI_INITIALIZED( &
    flag, &
    ierror &
)

Arguments

  • flag : logical [out]
  • ierror : integer [out]

Called By

proc~~mpi_initialized~~CalledByGraph proc~mpi_initialized mod_mpi::MPI_INITIALIZED proc~safe_mpi_init mod_mpi::safe_mpi_init proc~safe_mpi_init->proc~mpi_initialized

subroutine MPI_COMM_SIZE

subroutine MPI_COMM_SIZE( &
    mpi_comm, &
    size, &
    ierror &
)

Arguments

  • mpi_comm : integer [in]
  • size : integer [inout]
  • ierror : integer [out]

Called By

proc~~mpi_comm_size~~CalledByGraph proc~mpi_comm_size mod_mpi::MPI_COMM_SIZE proc~runner_lammps_interface_init mod_lammps_interface::runner_lammps_interface_init proc~runner_lammps_interface_init->proc~mpi_comm_size program~runner RuNNer program~runner->proc~mpi_comm_size

subroutine MPI_COMM_RANK

subroutine MPI_COMM_RANK( &
    mpi_comm, &
    rank, &
    ierror &
)

Arguments

  • mpi_comm : integer [in]
  • rank : integer [inout]
  • ierror : integer [out]

Called By

proc~~mpi_comm_rank~~CalledByGraph proc~mpi_comm_rank mod_mpi::MPI_COMM_RANK proc~precompute_coulomb_matrix_all_chunks mod_calculate_coulomb_matrix::precompute_coulomb_matrix_all_chunks proc~precompute_coulomb_matrix_all_chunks->proc~mpi_comm_rank proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->proc~mpi_comm_rank proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks proc~precompute_global_features_all_chunks->proc~mpi_comm_rank proc~runner_lammps_interface_init mod_lammps_interface::runner_lammps_interface_init proc~runner_lammps_interface_init->proc~mpi_comm_rank program~runner RuNNer program~runner->proc~mpi_comm_rank program~runner->proc~precompute_coulomb_matrix_all_chunks program~runner->proc~precompute_features_all_chunks program~runner->proc~precompute_global_features_all_chunks

subroutine MPI_BARRIER

subroutine MPI_BARRIER( &
    mpi_comm, &
    ierror &
)

Arguments

  • mpi_comm : integer [in]
  • ierror : integer [out]

Called By

proc~~mpi_barrier~~CalledByGraph proc~mpi_barrier mod_mpi::MPI_BARRIER proc~broadcast_counts mod_inputdata::InputData%broadcast_counts proc~broadcast_counts->proc~mpi_barrier proc~check_signal_collective mod_signal_handler::check_signal_collective proc~check_signal_collective->proc~mpi_barrier proc~cleanup_mpi mod_cleanup::cleanup_mpi proc~cleanup_mpi->proc~mpi_barrier proc~collect_flat_data mod_abstract_flat_data::AbstractFlatData%collect_flat_data proc~collect_flat_data->proc~mpi_barrier proc~collect_statistics_container mod_statistics_container::StatisticsContainer%collect_statistics_container proc~collect_statistics_container->proc~mpi_barrier proc~collect_statistics_element mod_element::Element%collect_statistics_element proc~collect_statistics_element->proc~mpi_barrier proc~dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks::dataset_statistics_chi_all_chunks proc~dataset_statistics_chi_all_chunks->proc~mpi_barrier proc~dataset_statistics_chi_all_chunks->proc~check_signal_collective proc~dataset_statistics_chi_all_chunks->proc~collect_statistics_container proc~load_next_chunk mod_dataloader_file::FileDataLoader%load_next_chunk proc~dataset_statistics_chi_all_chunks->proc~load_next_chunk proc~distribute mod_structures::Structure%distribute proc~distribute->proc~mpi_barrier proc~load_next_chunk->proc~mpi_barrier proc~load_next_chunk->proc~distribute proc~precompute_coulomb_matrix_all_chunks mod_calculate_coulomb_matrix::precompute_coulomb_matrix_all_chunks proc~precompute_coulomb_matrix_all_chunks->proc~mpi_barrier proc~precompute_coulomb_matrix_all_chunks->proc~check_signal_collective proc~precompute_coulomb_matrix_all_chunks->proc~load_next_chunk proc~create_chunks mod_dataloader_file::FileDataLoader%create_chunks proc~precompute_coulomb_matrix_all_chunks->proc~create_chunks proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->proc~mpi_barrier proc~precompute_features_all_chunks->proc~check_signal_collective proc~precompute_features_all_chunks->proc~load_next_chunk proc~collect_and_print_feature_statistics mod_feature_calculator_statistics::collect_and_print_feature_statistics proc~precompute_features_all_chunks->proc~collect_and_print_feature_statistics proc~precompute_features_all_chunks->proc~create_chunks proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks proc~precompute_global_features_all_chunks->proc~mpi_barrier proc~precompute_global_features_all_chunks->proc~check_signal_collective proc~precompute_global_features_all_chunks->proc~load_next_chunk proc~precompute_global_features_all_chunks->proc~create_chunks proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~mpi_barrier proc~predict_mode->proc~check_signal_collective proc~predict_mode->proc~load_next_chunk proc~predict_mode->proc~create_chunks proc~print_memory_summary mod_memory_estimation::print_memory_summary proc~print_memory_summary->proc~mpi_barrier proc~read_and_broadcast mod_abstract_broadcast_file::AbstractBroadcastFile%read_and_broadcast proc~read_and_broadcast->proc~mpi_barrier proc~step_abstractoptimizer_mpi mod_abstractoptimizer::AbstractOptimizer%step_abstractoptimizer_mpi proc~step_abstractoptimizer_mpi->proc~mpi_barrier 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~mpi_barrier interface~update_optimizers mod_train_helpers::update_optimizers proc~train_4g_atomic_charges_structure_batch->interface~update_optimizers proc~train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms::train_atomic_property_multiple_atoms proc~train_atomic_property_multiple_atoms->proc~mpi_barrier proc~train_atomic_property_multiple_atoms->interface~update_optimizers proc~train_energy_multiple_structures mod_train_energy_multiple_structures::train_energy_multiple_structures proc~train_energy_multiple_structures->proc~mpi_barrier proc~train_energy_multiple_structures->interface~update_optimizers proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_loop_atomic_property->proc~mpi_barrier proc~train_loop_atomic_property->proc~check_signal_collective proc~train_loop_atomic_property->proc~load_next_chunk proc~train_loop_atomic_property->proc~train_atomic_property_multiple_atoms proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~mpi_barrier proc~train_loop_short_range->proc~check_signal_collective proc~train_loop_short_range->proc~load_next_chunk proc~train_loop_short_range->proc~train_energy_multiple_structures proc~train_loop_short_range->proc~output_files_and_cost 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~train_forces_multiple_structures mod_train_forces_multiple_structures::train_forces_multiple_structures proc~train_loop_short_range->proc~train_forces_multiple_structures proc~collect_and_print_feature_statistics->proc~collect_statistics_element proc~compute_statistics mod_global_feature_calculator::GlobalFeatureCalculator%compute_statistics proc~compute_statistics->proc~collect_statistics_container proc~constructor_parameterfile mod_parameter_file::constructor_parameterfile proc~constructor_parameterfile->proc~read_and_broadcast proc~constructor_split_data mod_split_data::constructor_split_data proc~constructor_split_data->proc~read_and_broadcast proc~constructor~3 mod_inputdata::constructor proc~constructor~3->proc~broadcast_counts proc~constructor~5 mod_inputnn::constructor proc~constructor~5->proc~read_and_broadcast 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~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~load_next_chunk proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~collect_and_print_feature_statistics proc~init_parent mod_abstract_broadcast_file::AbstractBroadcastFile%init_parent proc~init_parent->proc~read_and_broadcast proc~output_files_and_cost->proc~load_next_chunk proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~output_files_and_cost_4g_charges->proc~load_next_chunk proc~output_files_and_cost_4g_short_range->proc~load_next_chunk proc~precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks::precalc_coulomb_matrix_all_chunks proc~precalc_coulomb_matrix_all_chunks->proc~load_next_chunk proc~precalc_nl_deriv_features_single_chunk mod_precalc_nl_deriv_features_single_chunk::precalc_nl_deriv_features_single_chunk proc~precalc_nl_deriv_features_single_chunk->proc~load_next_chunk proc~precalc_nl_deriv_features_single_chunk->proc~print_memory_summary proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~predict_all_chunks->proc~check_signal_collective proc~predict_all_chunks->proc~load_next_chunk proc~predict_ee4g_feature_calculator_multiple_structures_all_chunks mod_predict_ee4g_feature_calculator_multiple_structures::predict_ee4g_feature_calculator_multiple_structures_all_chunks proc~predict_ee4g_feature_calculator_multiple_structures_all_chunks->proc~load_next_chunk proc~predict_two_body_all_chunks mod_two_body::TwoBodyCalculator%predict_two_body_all_chunks proc~predict_two_body_all_chunks->proc~load_next_chunk 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~prediction_statistics_all_chunks->proc~collect_statistics_container proc~prediction_statistics_all_chunks->proc~load_next_chunk proc~read_global_features_all_chunks mod_train_mode::read_global_features_all_chunks proc~read_global_features_all_chunks->proc~load_next_chunk proc~set_num_structures_in_chunk_per_process mod_dataloader_file::FileDataLoader%set_num_structures_in_chunk_per_process proc~set_num_structures_in_chunk_per_process->proc~load_next_chunk proc~train_forces_multiple_structures->proc~train_energy_multiple_structures proc~train_forces_multiple_structures->interface~update_optimizers 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_4g_charges->proc~load_next_chunk proc~train_loop_4g_charges->proc~train_4g_atomic_charges_structure_batch proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~dataset_statistics_chi_all_chunks proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range proc~train_mode->proc~compute_statistics proc~train_mode->proc~precalc_coulomb_matrix_all_chunks proc~train_mode->proc~precalc_nl_deriv_features_single_chunk proc~train_mode->proc~predict_all_chunks proc~train_mode->proc~predict_ee4g_feature_calculator_multiple_structures_all_chunks proc~train_mode->proc~predict_two_body_all_chunks proc~train_mode->proc~read_global_features_all_chunks proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~create_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~update_optimizers_multiple_models mod_train_helpers::update_optimizers_multiple_models proc~update_optimizers_multiple_models->proc~step_abstractoptimizer_mpi proc~update_optimizers_single_model mod_train_helpers::update_optimizers_single_model proc~update_optimizers_single_model->proc~step_abstractoptimizer_mpi program~runner RuNNer program~runner->proc~check_signal_collective program~runner->proc~cleanup_mpi program~runner->proc~precompute_coulomb_matrix_all_chunks program~runner->proc~precompute_features_all_chunks program~runner->proc~precompute_global_features_all_chunks program~runner->proc~predict_mode program~runner->proc~train_mode interface~inputdata mod_inputdata::InputData interface~inputdata->proc~constructor~3 interface~inputnn mod_inputnn::InputNN interface~inputnn->proc~constructor~5 interface~parameterfile mod_parameter_file::ParameterFile interface~parameterfile->proc~constructor_parameterfile interface~splitdata mod_split_data::SplitData interface~splitdata->proc~constructor_split_data interface~update_optimizers->proc~update_optimizers_multiple_models interface~update_optimizers->proc~update_optimizers_single_model proc~constructor_scaling_data mod_scalingdata::constructor_scaling_data proc~constructor_scaling_data->proc~init_parent proc~constructor_statistics_file mod_statisticsfile::constructor_statistics_file proc~constructor_statistics_file->proc~init_parent proc~create_chunks->proc~set_num_structures_in_chunk_per_process 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 interface~scalingdata mod_scalingdata::ScalingData interface~scalingdata->proc~constructor_scaling_data interface~statisticsfile mod_statisticsfile::StatisticsFile interface~statisticsfile->proc~constructor_statistics_file

subroutine MPI_ABORT

subroutine MPI_ABORT( &
    mpi_comm, &
    ierror &
)

Arguments

  • mpi_comm : integer [in]
  • ierror : integer [out]

Called By

proc~~mpi_abort~~CalledByGraph proc~mpi_abort mod_mpi::MPI_ABORT proc~check_signal_collective mod_signal_handler::check_signal_collective proc~check_signal_collective->proc~mpi_abort 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 mod_calculate_coulomb_matrix::precompute_coulomb_matrix_all_chunks proc~precompute_coulomb_matrix_all_chunks->proc~check_signal_collective proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->proc~check_signal_collective proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks 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 mod_predict_mode::predict_mode 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 program~runner RuNNer program~runner->proc~check_signal_collective program~runner->proc~precompute_coulomb_matrix_all_chunks program~runner->proc~precompute_features_all_chunks program~runner->proc~precompute_global_features_all_chunks program~runner->proc~predict_mode proc~train_mode mod_train_mode::train_mode program~runner->proc~train_mode 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 MPI_FINALIZE

subroutine MPI_FINALIZE( &
    ierror &
)

Arguments

  • ierror : integer [out]

Called By

proc~~mpi_finalize~~CalledByGraph proc~mpi_finalize mod_mpi::MPI_FINALIZE proc~cleanup_mpi mod_cleanup::cleanup_mpi proc~cleanup_mpi->proc~mpi_finalize program~runner RuNNer program~runner->proc~cleanup_mpi

subroutine MPI_GATHER_INTEGER

subroutine MPI_GATHER_INTEGER( &
    sendbuf, &
    sendcount, &
    sendtype, &
    recvbuf, &
    recvcount, &
    recvtype, &
    root, &
    comm, &
    ierror &
)

Arguments

  • sendbuf : integer (dim: (sendcount)) [in]
  • sendcount : integer [in]
  • sendtype : integer [in]
  • recvbuf : integer (dim: (recvcount)) [inout]
  • recvcount : integer [in]
  • recvtype : integer [in]
  • root : integer [in]
  • comm : integer [in]
  • ierror : integer [out]

Called By

proc~~mpi_gather_integer~~CalledByGraph proc~mpi_gather_integer mod_mpi::MPI_GATHER_INTEGER interface~mpi_gather mod_mpi::MPI_GATHER interface~mpi_gather->proc~mpi_gather_integer proc~mpi_gather_wrap_double mod_mpi::mpi_gather_wrap_double proc~mpi_gather_wrap_double->interface~mpi_gather proc~mpi_gather_wrap_double_2d mod_mpi::mpi_gather_wrap_double_2d proc~mpi_gather_wrap_double_2d->interface~mpi_gather proc~mpi_gather_wrap_double_3d mod_mpi::mpi_gather_wrap_double_3d proc~mpi_gather_wrap_double_3d->interface~mpi_gather proc~mpi_gather_wrap_int mod_mpi::mpi_gather_wrap_int proc~mpi_gather_wrap_int->interface~mpi_gather proc~mpi_gather_wrap_int_2d mod_mpi::mpi_gather_wrap_int_2d proc~mpi_gather_wrap_int_2d->interface~mpi_gather interface~mpi_gather_wrap mod_mpi::mpi_gather_wrap interface~mpi_gather_wrap->proc~mpi_gather_wrap_double interface~mpi_gather_wrap->proc~mpi_gather_wrap_double_2d interface~mpi_gather_wrap->proc~mpi_gather_wrap_double_3d interface~mpi_gather_wrap->proc~mpi_gather_wrap_int interface~mpi_gather_wrap->proc~mpi_gather_wrap_int_2d proc~write_outfiles_training_single_committee_member mod_write_outfiles_training::write_outfiles_training_single_committee_member proc~write_outfiles_training_single_committee_member->interface~mpi_gather_wrap proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~write_outfiles_all_models->proc~write_outfiles_training_single_committee_member proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~report_cost_epoch->proc~write_outfiles_all_models proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~report_cost_epoch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~output_files_and_cost_4g_charges->proc~report_cost_epoch proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~output_files_and_cost_4g_short_range->proc~report_cost_epoch proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_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~output_files_and_cost proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range program~runner RuNNer program~runner->proc~train_mode

subroutine MPI_GATHER_INTEGER_SINGLE

subroutine MPI_GATHER_INTEGER_SINGLE( &
    sendbuf, &
    sendcount, &
    sendtype, &
    recvbuf, &
    recvcount, &
    recvtype, &
    root, &
    comm, &
    ierror &
)

Arguments

  • sendbuf : integer [in]
  • sendcount : integer [in]
  • sendtype : integer [in]
  • recvbuf : integer (dim: (recvcount)) [inout]
  • recvcount : integer [in]
  • recvtype : integer [in]
  • root : integer [in]
  • comm : integer [in]
  • ierror : integer [out]

Called By

proc~~mpi_gather_integer_single~~CalledByGraph proc~mpi_gather_integer_single mod_mpi::MPI_GATHER_INTEGER_SINGLE interface~mpi_gather mod_mpi::MPI_GATHER interface~mpi_gather->proc~mpi_gather_integer_single proc~mpi_gather_wrap_double mod_mpi::mpi_gather_wrap_double proc~mpi_gather_wrap_double->interface~mpi_gather proc~mpi_gather_wrap_double_2d mod_mpi::mpi_gather_wrap_double_2d proc~mpi_gather_wrap_double_2d->interface~mpi_gather proc~mpi_gather_wrap_double_3d mod_mpi::mpi_gather_wrap_double_3d proc~mpi_gather_wrap_double_3d->interface~mpi_gather proc~mpi_gather_wrap_int mod_mpi::mpi_gather_wrap_int proc~mpi_gather_wrap_int->interface~mpi_gather proc~mpi_gather_wrap_int_2d mod_mpi::mpi_gather_wrap_int_2d proc~mpi_gather_wrap_int_2d->interface~mpi_gather interface~mpi_gather_wrap mod_mpi::mpi_gather_wrap interface~mpi_gather_wrap->proc~mpi_gather_wrap_double interface~mpi_gather_wrap->proc~mpi_gather_wrap_double_2d interface~mpi_gather_wrap->proc~mpi_gather_wrap_double_3d interface~mpi_gather_wrap->proc~mpi_gather_wrap_int interface~mpi_gather_wrap->proc~mpi_gather_wrap_int_2d proc~write_outfiles_training_single_committee_member mod_write_outfiles_training::write_outfiles_training_single_committee_member proc~write_outfiles_training_single_committee_member->interface~mpi_gather_wrap proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~write_outfiles_all_models->proc~write_outfiles_training_single_committee_member proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~report_cost_epoch->proc~write_outfiles_all_models proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~report_cost_epoch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~output_files_and_cost_4g_charges->proc~report_cost_epoch proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~output_files_and_cost_4g_short_range->proc~report_cost_epoch proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_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~output_files_and_cost proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range program~runner RuNNer program~runner->proc~train_mode

subroutine MPI_GATHER_DOUBLE

subroutine MPI_GATHER_DOUBLE( &
    sendbuf, &
    sendcount, &
    sendtype, &
    recvbuf, &
    recvcount, &
    recvtype, &
    root, &
    comm, &
    ierror &
)

Arguments

  • sendbuf : real(DP) (dim: (sendcount)) [in]
  • sendcount : integer [in]
  • sendtype : integer [in]
  • recvbuf : real(DP) (dim: (recvcount)) [inout]
  • recvcount : integer [in]
  • recvtype : integer [in]
  • root : integer [in]
  • comm : integer [in]
  • ierror : integer [out]

Called By

proc~~mpi_gather_double~~CalledByGraph proc~mpi_gather_double mod_mpi::MPI_GATHER_DOUBLE interface~mpi_gather mod_mpi::MPI_GATHER interface~mpi_gather->proc~mpi_gather_double proc~mpi_gather_wrap_double mod_mpi::mpi_gather_wrap_double proc~mpi_gather_wrap_double->interface~mpi_gather proc~mpi_gather_wrap_double_2d mod_mpi::mpi_gather_wrap_double_2d proc~mpi_gather_wrap_double_2d->interface~mpi_gather proc~mpi_gather_wrap_double_3d mod_mpi::mpi_gather_wrap_double_3d proc~mpi_gather_wrap_double_3d->interface~mpi_gather proc~mpi_gather_wrap_int mod_mpi::mpi_gather_wrap_int proc~mpi_gather_wrap_int->interface~mpi_gather proc~mpi_gather_wrap_int_2d mod_mpi::mpi_gather_wrap_int_2d proc~mpi_gather_wrap_int_2d->interface~mpi_gather interface~mpi_gather_wrap mod_mpi::mpi_gather_wrap interface~mpi_gather_wrap->proc~mpi_gather_wrap_double interface~mpi_gather_wrap->proc~mpi_gather_wrap_double_2d interface~mpi_gather_wrap->proc~mpi_gather_wrap_double_3d interface~mpi_gather_wrap->proc~mpi_gather_wrap_int interface~mpi_gather_wrap->proc~mpi_gather_wrap_int_2d proc~write_outfiles_training_single_committee_member mod_write_outfiles_training::write_outfiles_training_single_committee_member proc~write_outfiles_training_single_committee_member->interface~mpi_gather_wrap proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~write_outfiles_all_models->proc~write_outfiles_training_single_committee_member proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~report_cost_epoch->proc~write_outfiles_all_models proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~report_cost_epoch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~output_files_and_cost_4g_charges->proc~report_cost_epoch proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~output_files_and_cost_4g_short_range->proc~report_cost_epoch proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_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~output_files_and_cost proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range program~runner RuNNer program~runner->proc~train_mode

subroutine MPI_GATHER_DOUBLE_SINGLE

subroutine MPI_GATHER_DOUBLE_SINGLE( &
    sendbuf, &
    sendcount, &
    sendtype, &
    recvbuf, &
    recvcount, &
    recvtype, &
    root, &
    comm, &
    ierror &
)

Arguments

  • sendbuf : real(DP) [in]
  • sendcount : integer [in]
  • sendtype : integer [in]
  • recvbuf : real(DP) (dim: (recvcount)) [inout]
  • recvcount : integer [in]
  • recvtype : integer [in]
  • root : integer [in]
  • comm : integer [in]
  • ierror : integer [out]

Called By

proc~~mpi_gather_double_single~~CalledByGraph proc~mpi_gather_double_single mod_mpi::MPI_GATHER_DOUBLE_SINGLE interface~mpi_gather mod_mpi::MPI_GATHER interface~mpi_gather->proc~mpi_gather_double_single proc~mpi_gather_wrap_double mod_mpi::mpi_gather_wrap_double proc~mpi_gather_wrap_double->interface~mpi_gather proc~mpi_gather_wrap_double_2d mod_mpi::mpi_gather_wrap_double_2d proc~mpi_gather_wrap_double_2d->interface~mpi_gather proc~mpi_gather_wrap_double_3d mod_mpi::mpi_gather_wrap_double_3d proc~mpi_gather_wrap_double_3d->interface~mpi_gather proc~mpi_gather_wrap_int mod_mpi::mpi_gather_wrap_int proc~mpi_gather_wrap_int->interface~mpi_gather proc~mpi_gather_wrap_int_2d mod_mpi::mpi_gather_wrap_int_2d proc~mpi_gather_wrap_int_2d->interface~mpi_gather interface~mpi_gather_wrap mod_mpi::mpi_gather_wrap interface~mpi_gather_wrap->proc~mpi_gather_wrap_double interface~mpi_gather_wrap->proc~mpi_gather_wrap_double_2d interface~mpi_gather_wrap->proc~mpi_gather_wrap_double_3d interface~mpi_gather_wrap->proc~mpi_gather_wrap_int interface~mpi_gather_wrap->proc~mpi_gather_wrap_int_2d proc~write_outfiles_training_single_committee_member mod_write_outfiles_training::write_outfiles_training_single_committee_member proc~write_outfiles_training_single_committee_member->interface~mpi_gather_wrap proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~write_outfiles_all_models->proc~write_outfiles_training_single_committee_member proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~report_cost_epoch->proc~write_outfiles_all_models proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~report_cost_epoch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~output_files_and_cost_4g_charges->proc~report_cost_epoch proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~output_files_and_cost_4g_short_range->proc~report_cost_epoch proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_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~output_files_and_cost proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range program~runner RuNNer program~runner->proc~train_mode

subroutine MPI_GATHERV_INTEGER

subroutine MPI_GATHERV_INTEGER( &
    sendbuf, &
    sendcount, &
    sendtype, &
    recvbuf, &
    recvcounts, &
    displs, &
    recvtype, &
    root, &
    comm, &
    ierror &
)

Arguments

  • sendbuf : integer (dim: (sendcount)) [in]
  • sendcount : integer [in]
  • sendtype : integer [in]
  • recvbuf : integer (dim: (sum(recvcounts))) [inout]
  • recvcounts : integer (dim: (:)) [in]
  • displs : integer (dim: (:)) [in]
  • recvtype : integer [in]
  • root : integer [in]
  • comm : integer [in]
  • ierror : integer [out]

Called By

proc~~mpi_gatherv_integer~~CalledByGraph proc~mpi_gatherv_integer mod_mpi::MPI_GATHERV_INTEGER interface~mpi_gatherv mod_mpi::MPI_GATHERV interface~mpi_gatherv->proc~mpi_gatherv_integer proc~mpi_gather_wrap_double mod_mpi::mpi_gather_wrap_double proc~mpi_gather_wrap_double->interface~mpi_gatherv proc~mpi_gather_wrap_double_2d mod_mpi::mpi_gather_wrap_double_2d proc~mpi_gather_wrap_double_2d->interface~mpi_gatherv proc~mpi_gather_wrap_double_3d mod_mpi::mpi_gather_wrap_double_3d proc~mpi_gather_wrap_double_3d->interface~mpi_gatherv proc~mpi_gather_wrap_int mod_mpi::mpi_gather_wrap_int proc~mpi_gather_wrap_int->interface~mpi_gatherv proc~mpi_gather_wrap_int_2d mod_mpi::mpi_gather_wrap_int_2d proc~mpi_gather_wrap_int_2d->interface~mpi_gatherv interface~mpi_gather_wrap mod_mpi::mpi_gather_wrap interface~mpi_gather_wrap->proc~mpi_gather_wrap_double interface~mpi_gather_wrap->proc~mpi_gather_wrap_double_2d interface~mpi_gather_wrap->proc~mpi_gather_wrap_double_3d interface~mpi_gather_wrap->proc~mpi_gather_wrap_int interface~mpi_gather_wrap->proc~mpi_gather_wrap_int_2d proc~write_outfiles_training_single_committee_member mod_write_outfiles_training::write_outfiles_training_single_committee_member proc~write_outfiles_training_single_committee_member->interface~mpi_gather_wrap proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~write_outfiles_all_models->proc~write_outfiles_training_single_committee_member proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~report_cost_epoch->proc~write_outfiles_all_models proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~report_cost_epoch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~output_files_and_cost_4g_charges->proc~report_cost_epoch proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~output_files_and_cost_4g_short_range->proc~report_cost_epoch proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_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~output_files_and_cost proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range program~runner RuNNer program~runner->proc~train_mode

subroutine MPI_GATHERV_INTEGER_2D

subroutine MPI_GATHERV_INTEGER_2D( &
    sendbuf, &
    sendcount, &
    sendtype, &
    recvbuf, &
    recvcounts, &
    displs, &
    recvtype, &
    root, &
    comm, &
    ierror &
)

Arguments

  • sendbuf : integer (dim: (:,:)) [in]
  • sendcount : integer [in]
  • sendtype : integer [in]
  • recvbuf : integer (dim: (:,:)) [inout]
  • recvcounts : integer (dim: (:)) [in]
  • displs : integer (dim: (:)) [in]
  • recvtype : integer [in]
  • root : integer [in]
  • comm : integer [in]
  • ierror : integer [out]

Called By

proc~~mpi_gatherv_integer_2d~~CalledByGraph proc~mpi_gatherv_integer_2d mod_mpi::MPI_GATHERV_INTEGER_2D interface~mpi_gatherv mod_mpi::MPI_GATHERV interface~mpi_gatherv->proc~mpi_gatherv_integer_2d proc~mpi_gather_wrap_double mod_mpi::mpi_gather_wrap_double proc~mpi_gather_wrap_double->interface~mpi_gatherv proc~mpi_gather_wrap_double_2d mod_mpi::mpi_gather_wrap_double_2d proc~mpi_gather_wrap_double_2d->interface~mpi_gatherv proc~mpi_gather_wrap_double_3d mod_mpi::mpi_gather_wrap_double_3d proc~mpi_gather_wrap_double_3d->interface~mpi_gatherv proc~mpi_gather_wrap_int mod_mpi::mpi_gather_wrap_int proc~mpi_gather_wrap_int->interface~mpi_gatherv proc~mpi_gather_wrap_int_2d mod_mpi::mpi_gather_wrap_int_2d proc~mpi_gather_wrap_int_2d->interface~mpi_gatherv interface~mpi_gather_wrap mod_mpi::mpi_gather_wrap interface~mpi_gather_wrap->proc~mpi_gather_wrap_double interface~mpi_gather_wrap->proc~mpi_gather_wrap_double_2d interface~mpi_gather_wrap->proc~mpi_gather_wrap_double_3d interface~mpi_gather_wrap->proc~mpi_gather_wrap_int interface~mpi_gather_wrap->proc~mpi_gather_wrap_int_2d proc~write_outfiles_training_single_committee_member mod_write_outfiles_training::write_outfiles_training_single_committee_member proc~write_outfiles_training_single_committee_member->interface~mpi_gather_wrap proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~write_outfiles_all_models->proc~write_outfiles_training_single_committee_member proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~report_cost_epoch->proc~write_outfiles_all_models proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~report_cost_epoch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~output_files_and_cost_4g_charges->proc~report_cost_epoch proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~output_files_and_cost_4g_short_range->proc~report_cost_epoch proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_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~output_files_and_cost proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range program~runner RuNNer program~runner->proc~train_mode

subroutine MPI_GATHERV_INTEGER_SINGLE

subroutine MPI_GATHERV_INTEGER_SINGLE( &
    sendbuf, &
    sendcount, &
    sendtype, &
    recvbuf, &
    recvcounts, &
    displs, &
    recvtype, &
    root, &
    comm, &
    ierror &
)

Arguments

  • sendbuf : integer [in]
  • sendcount : integer [in]
  • sendtype : integer [in]
  • recvbuf : integer (dim: (sum(recvcounts))) [inout]
  • recvcounts : integer (dim: (:)) [in]
  • displs : integer (dim: (:)) [in]
  • recvtype : integer [in]
  • root : integer [in]
  • comm : integer [in]
  • ierror : integer [out]

Called By

proc~~mpi_gatherv_integer_single~~CalledByGraph proc~mpi_gatherv_integer_single mod_mpi::MPI_GATHERV_INTEGER_SINGLE interface~mpi_gatherv mod_mpi::MPI_GATHERV interface~mpi_gatherv->proc~mpi_gatherv_integer_single proc~mpi_gather_wrap_double mod_mpi::mpi_gather_wrap_double proc~mpi_gather_wrap_double->interface~mpi_gatherv proc~mpi_gather_wrap_double_2d mod_mpi::mpi_gather_wrap_double_2d proc~mpi_gather_wrap_double_2d->interface~mpi_gatherv proc~mpi_gather_wrap_double_3d mod_mpi::mpi_gather_wrap_double_3d proc~mpi_gather_wrap_double_3d->interface~mpi_gatherv proc~mpi_gather_wrap_int mod_mpi::mpi_gather_wrap_int proc~mpi_gather_wrap_int->interface~mpi_gatherv proc~mpi_gather_wrap_int_2d mod_mpi::mpi_gather_wrap_int_2d proc~mpi_gather_wrap_int_2d->interface~mpi_gatherv interface~mpi_gather_wrap mod_mpi::mpi_gather_wrap interface~mpi_gather_wrap->proc~mpi_gather_wrap_double interface~mpi_gather_wrap->proc~mpi_gather_wrap_double_2d interface~mpi_gather_wrap->proc~mpi_gather_wrap_double_3d interface~mpi_gather_wrap->proc~mpi_gather_wrap_int interface~mpi_gather_wrap->proc~mpi_gather_wrap_int_2d proc~write_outfiles_training_single_committee_member mod_write_outfiles_training::write_outfiles_training_single_committee_member proc~write_outfiles_training_single_committee_member->interface~mpi_gather_wrap proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~write_outfiles_all_models->proc~write_outfiles_training_single_committee_member proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~report_cost_epoch->proc~write_outfiles_all_models proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~report_cost_epoch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~output_files_and_cost_4g_charges->proc~report_cost_epoch proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~output_files_and_cost_4g_short_range->proc~report_cost_epoch proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_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~output_files_and_cost proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range program~runner RuNNer program~runner->proc~train_mode

subroutine MPI_GATHERV_DOUBLE

subroutine MPI_GATHERV_DOUBLE( &
    sendbuf, &
    sendcount, &
    sendtype, &
    recvbuf, &
    recvcounts, &
    displs, &
    recvtype, &
    root, &
    comm, &
    ierror &
)

Arguments

  • sendbuf : real(DP) (dim: (sendcount)) [in]
  • sendcount : integer [in]
  • sendtype : integer [in]
  • recvbuf : real(DP) (dim: (sum(recvcounts))) [inout]
  • recvcounts : integer (dim: (:)) [in]
  • displs : integer (dim: (:)) [in]
  • recvtype : integer [in]
  • root : integer [in]
  • comm : integer [in]
  • ierror : integer [out]

Called By

proc~~mpi_gatherv_double~~CalledByGraph proc~mpi_gatherv_double mod_mpi::MPI_GATHERV_DOUBLE interface~mpi_gatherv mod_mpi::MPI_GATHERV interface~mpi_gatherv->proc~mpi_gatherv_double proc~mpi_gather_wrap_double mod_mpi::mpi_gather_wrap_double proc~mpi_gather_wrap_double->interface~mpi_gatherv proc~mpi_gather_wrap_double_2d mod_mpi::mpi_gather_wrap_double_2d proc~mpi_gather_wrap_double_2d->interface~mpi_gatherv proc~mpi_gather_wrap_double_3d mod_mpi::mpi_gather_wrap_double_3d proc~mpi_gather_wrap_double_3d->interface~mpi_gatherv proc~mpi_gather_wrap_int mod_mpi::mpi_gather_wrap_int proc~mpi_gather_wrap_int->interface~mpi_gatherv proc~mpi_gather_wrap_int_2d mod_mpi::mpi_gather_wrap_int_2d proc~mpi_gather_wrap_int_2d->interface~mpi_gatherv interface~mpi_gather_wrap mod_mpi::mpi_gather_wrap interface~mpi_gather_wrap->proc~mpi_gather_wrap_double interface~mpi_gather_wrap->proc~mpi_gather_wrap_double_2d interface~mpi_gather_wrap->proc~mpi_gather_wrap_double_3d interface~mpi_gather_wrap->proc~mpi_gather_wrap_int interface~mpi_gather_wrap->proc~mpi_gather_wrap_int_2d proc~write_outfiles_training_single_committee_member mod_write_outfiles_training::write_outfiles_training_single_committee_member proc~write_outfiles_training_single_committee_member->interface~mpi_gather_wrap proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~write_outfiles_all_models->proc~write_outfiles_training_single_committee_member proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~report_cost_epoch->proc~write_outfiles_all_models proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~report_cost_epoch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~output_files_and_cost_4g_charges->proc~report_cost_epoch proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~output_files_and_cost_4g_short_range->proc~report_cost_epoch proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_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~output_files_and_cost proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range program~runner RuNNer program~runner->proc~train_mode

subroutine MPI_GATHERV_DOUBLE_2D

subroutine MPI_GATHERV_DOUBLE_2D( &
    sendbuf, &
    sendcount, &
    sendtype, &
    recvbuf, &
    recvcounts, &
    displs, &
    recvtype, &
    root, &
    comm, &
    ierror &
)

Arguments

  • sendbuf : real(DP) (dim: (:,:)) [in]
  • sendcount : integer [in]
  • sendtype : integer [in]
  • recvbuf : real(DP) (dim: (:,:)) [inout]
  • recvcounts : integer (dim: (:)) [in]
  • displs : integer (dim: (:)) [in]
  • recvtype : integer [in]
  • root : integer [in]
  • comm : integer [in]
  • ierror : integer [out]

Called By

proc~~mpi_gatherv_double_2d~~CalledByGraph proc~mpi_gatherv_double_2d mod_mpi::MPI_GATHERV_DOUBLE_2D interface~mpi_gatherv mod_mpi::MPI_GATHERV interface~mpi_gatherv->proc~mpi_gatherv_double_2d proc~mpi_gather_wrap_double mod_mpi::mpi_gather_wrap_double proc~mpi_gather_wrap_double->interface~mpi_gatherv proc~mpi_gather_wrap_double_2d mod_mpi::mpi_gather_wrap_double_2d proc~mpi_gather_wrap_double_2d->interface~mpi_gatherv proc~mpi_gather_wrap_double_3d mod_mpi::mpi_gather_wrap_double_3d proc~mpi_gather_wrap_double_3d->interface~mpi_gatherv proc~mpi_gather_wrap_int mod_mpi::mpi_gather_wrap_int proc~mpi_gather_wrap_int->interface~mpi_gatherv proc~mpi_gather_wrap_int_2d mod_mpi::mpi_gather_wrap_int_2d proc~mpi_gather_wrap_int_2d->interface~mpi_gatherv interface~mpi_gather_wrap mod_mpi::mpi_gather_wrap interface~mpi_gather_wrap->proc~mpi_gather_wrap_double interface~mpi_gather_wrap->proc~mpi_gather_wrap_double_2d interface~mpi_gather_wrap->proc~mpi_gather_wrap_double_3d interface~mpi_gather_wrap->proc~mpi_gather_wrap_int interface~mpi_gather_wrap->proc~mpi_gather_wrap_int_2d proc~write_outfiles_training_single_committee_member mod_write_outfiles_training::write_outfiles_training_single_committee_member proc~write_outfiles_training_single_committee_member->interface~mpi_gather_wrap proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~write_outfiles_all_models->proc~write_outfiles_training_single_committee_member proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~report_cost_epoch->proc~write_outfiles_all_models proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~report_cost_epoch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~output_files_and_cost_4g_charges->proc~report_cost_epoch proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~output_files_and_cost_4g_short_range->proc~report_cost_epoch proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_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~output_files_and_cost proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range program~runner RuNNer program~runner->proc~train_mode

subroutine MPI_GATHERV_DOUBLE_3D

subroutine MPI_GATHERV_DOUBLE_3D( &
    sendbuf, &
    sendcount, &
    sendtype, &
    recvbuf, &
    recvcounts, &
    displs, &
    recvtype, &
    root, &
    comm, &
    ierror &
)

Arguments

  • sendbuf : real(DP) (dim: (:,:,:)) [in]
  • sendcount : integer [in]
  • sendtype : integer [in]
  • recvbuf : real(DP) (dim: (:,:,:)) [inout]
  • recvcounts : integer (dim: (:)) [in]
  • displs : integer (dim: (:)) [in]
  • recvtype : integer [in]
  • root : integer [in]
  • comm : integer [in]
  • ierror : integer [out]

Called By

proc~~mpi_gatherv_double_3d~~CalledByGraph proc~mpi_gatherv_double_3d mod_mpi::MPI_GATHERV_DOUBLE_3D interface~mpi_gatherv mod_mpi::MPI_GATHERV interface~mpi_gatherv->proc~mpi_gatherv_double_3d proc~mpi_gather_wrap_double mod_mpi::mpi_gather_wrap_double proc~mpi_gather_wrap_double->interface~mpi_gatherv proc~mpi_gather_wrap_double_2d mod_mpi::mpi_gather_wrap_double_2d proc~mpi_gather_wrap_double_2d->interface~mpi_gatherv proc~mpi_gather_wrap_double_3d mod_mpi::mpi_gather_wrap_double_3d proc~mpi_gather_wrap_double_3d->interface~mpi_gatherv proc~mpi_gather_wrap_int mod_mpi::mpi_gather_wrap_int proc~mpi_gather_wrap_int->interface~mpi_gatherv proc~mpi_gather_wrap_int_2d mod_mpi::mpi_gather_wrap_int_2d proc~mpi_gather_wrap_int_2d->interface~mpi_gatherv interface~mpi_gather_wrap mod_mpi::mpi_gather_wrap interface~mpi_gather_wrap->proc~mpi_gather_wrap_double interface~mpi_gather_wrap->proc~mpi_gather_wrap_double_2d interface~mpi_gather_wrap->proc~mpi_gather_wrap_double_3d interface~mpi_gather_wrap->proc~mpi_gather_wrap_int interface~mpi_gather_wrap->proc~mpi_gather_wrap_int_2d proc~write_outfiles_training_single_committee_member mod_write_outfiles_training::write_outfiles_training_single_committee_member proc~write_outfiles_training_single_committee_member->interface~mpi_gather_wrap proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~write_outfiles_all_models->proc~write_outfiles_training_single_committee_member proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~report_cost_epoch->proc~write_outfiles_all_models proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~report_cost_epoch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~output_files_and_cost_4g_charges->proc~report_cost_epoch proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~output_files_and_cost_4g_short_range->proc~report_cost_epoch proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_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~output_files_and_cost proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range program~runner RuNNer program~runner->proc~train_mode

subroutine MPI_GATHERV_DOUBLE_SINGLE

subroutine MPI_GATHERV_DOUBLE_SINGLE( &
    sendbuf, &
    sendcount, &
    sendtype, &
    recvbuf, &
    recvcounts, &
    displs, &
    recvtype, &
    root, &
    comm, &
    ierror &
)

Arguments

  • sendbuf : real(DP) [in]
  • sendcount : integer [in]
  • sendtype : integer [in]
  • recvbuf : real(DP) (dim: (sum(recvcounts))) [inout]
  • recvcounts : integer (dim: (:)) [in]
  • displs : integer (dim: (:)) [in]
  • recvtype : integer [in]
  • root : integer [in]
  • comm : integer [in]
  • ierror : integer [out]

Called By

proc~~mpi_gatherv_double_single~~CalledByGraph proc~mpi_gatherv_double_single mod_mpi::MPI_GATHERV_DOUBLE_SINGLE interface~mpi_gatherv mod_mpi::MPI_GATHERV interface~mpi_gatherv->proc~mpi_gatherv_double_single proc~mpi_gather_wrap_double mod_mpi::mpi_gather_wrap_double proc~mpi_gather_wrap_double->interface~mpi_gatherv proc~mpi_gather_wrap_double_2d mod_mpi::mpi_gather_wrap_double_2d proc~mpi_gather_wrap_double_2d->interface~mpi_gatherv proc~mpi_gather_wrap_double_3d mod_mpi::mpi_gather_wrap_double_3d proc~mpi_gather_wrap_double_3d->interface~mpi_gatherv proc~mpi_gather_wrap_int mod_mpi::mpi_gather_wrap_int proc~mpi_gather_wrap_int->interface~mpi_gatherv proc~mpi_gather_wrap_int_2d mod_mpi::mpi_gather_wrap_int_2d proc~mpi_gather_wrap_int_2d->interface~mpi_gatherv interface~mpi_gather_wrap mod_mpi::mpi_gather_wrap interface~mpi_gather_wrap->proc~mpi_gather_wrap_double interface~mpi_gather_wrap->proc~mpi_gather_wrap_double_2d interface~mpi_gather_wrap->proc~mpi_gather_wrap_double_3d interface~mpi_gather_wrap->proc~mpi_gather_wrap_int interface~mpi_gather_wrap->proc~mpi_gather_wrap_int_2d proc~write_outfiles_training_single_committee_member mod_write_outfiles_training::write_outfiles_training_single_committee_member proc~write_outfiles_training_single_committee_member->interface~mpi_gather_wrap proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~write_outfiles_all_models->proc~write_outfiles_training_single_committee_member proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~report_cost_epoch->proc~write_outfiles_all_models proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~report_cost_epoch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~output_files_and_cost_4g_charges->proc~report_cost_epoch proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~output_files_and_cost_4g_short_range->proc~report_cost_epoch proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_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~output_files_and_cost proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range program~runner RuNNer program~runner->proc~train_mode

subroutine MPI_REDUCE_DOUBLE

subroutine MPI_REDUCE_DOUBLE( &
    sendbuf, &
    recvbuf, &
    count, &
    datatype, &
    op, &
    root, &
    comm, &
    ierror &
)

Arguments

  • sendbuf : real(DP) (dim: (count)) [in]
  • recvbuf : real(DP) (dim: (count)) [inout]
  • count : integer [in]
  • datatype : integer [in]
  • op : integer [in]
  • root : integer [in]
  • comm : integer [in]
  • ierror : integer [out]

Called By

proc~~mpi_reduce_double~~CalledByGraph proc~mpi_reduce_double mod_mpi::MPI_REDUCE_DOUBLE interface~mpi_reduce mod_mpi::MPI_REDUCE interface~mpi_reduce->proc~mpi_reduce_double proc~collect_flat_data mod_abstract_flat_data::AbstractFlatData%collect_flat_data proc~collect_flat_data->interface~mpi_reduce proc~write_outfiles_training_single_committee_member mod_write_outfiles_training::write_outfiles_training_single_committee_member proc~write_outfiles_training_single_committee_member->interface~mpi_reduce proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~write_outfiles_all_models->proc~write_outfiles_training_single_committee_member proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~report_cost_epoch->proc~write_outfiles_all_models proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~report_cost_epoch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~output_files_and_cost_4g_charges->proc~report_cost_epoch proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~output_files_and_cost_4g_short_range->proc~report_cost_epoch proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_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~output_files_and_cost proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range program~runner RuNNer program~runner->proc~train_mode

subroutine MPI_REDUCE_DOUBLE_SINGLE

subroutine MPI_REDUCE_DOUBLE_SINGLE( &
    sendbuf, &
    recvbuf, &
    count, &
    datatype, &
    op, &
    root, &
    comm, &
    ierror &
)

Arguments

  • sendbuf : real(DP) [in]
  • recvbuf : real(DP) [inout]
  • count : integer [in]
  • datatype : integer [in]
  • op : integer [in]
  • root : integer [in]
  • comm : integer [in]
  • ierror : integer [out]

Called By

proc~~mpi_reduce_double_single~~CalledByGraph proc~mpi_reduce_double_single mod_mpi::MPI_REDUCE_DOUBLE_SINGLE interface~mpi_reduce mod_mpi::MPI_REDUCE interface~mpi_reduce->proc~mpi_reduce_double_single proc~collect_flat_data mod_abstract_flat_data::AbstractFlatData%collect_flat_data proc~collect_flat_data->interface~mpi_reduce proc~write_outfiles_training_single_committee_member mod_write_outfiles_training::write_outfiles_training_single_committee_member proc~write_outfiles_training_single_committee_member->interface~mpi_reduce proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~write_outfiles_all_models->proc~write_outfiles_training_single_committee_member proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~report_cost_epoch->proc~write_outfiles_all_models proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~report_cost_epoch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~output_files_and_cost_4g_charges->proc~report_cost_epoch proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~output_files_and_cost_4g_short_range->proc~report_cost_epoch proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_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~output_files_and_cost proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range program~runner RuNNer program~runner->proc~train_mode

subroutine MPI_REDUCE_INTEGER

subroutine MPI_REDUCE_INTEGER( &
    sendbuf, &
    recvbuf, &
    count, &
    datatype, &
    op, &
    root, &
    comm, &
    ierror &
)

Arguments

  • sendbuf : integer (dim: (count)) [in]
  • recvbuf : integer (dim: (count)) [inout]
  • count : integer [in]
  • datatype : integer [in]
  • op : integer [in]
  • root : integer [in]
  • comm : integer [in]
  • ierror : integer [out]

Called By

proc~~mpi_reduce_integer~~CalledByGraph proc~mpi_reduce_integer mod_mpi::MPI_REDUCE_INTEGER interface~mpi_reduce mod_mpi::MPI_REDUCE interface~mpi_reduce->proc~mpi_reduce_integer proc~collect_flat_data mod_abstract_flat_data::AbstractFlatData%collect_flat_data proc~collect_flat_data->interface~mpi_reduce proc~write_outfiles_training_single_committee_member mod_write_outfiles_training::write_outfiles_training_single_committee_member proc~write_outfiles_training_single_committee_member->interface~mpi_reduce proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~write_outfiles_all_models->proc~write_outfiles_training_single_committee_member proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~report_cost_epoch->proc~write_outfiles_all_models proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~report_cost_epoch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~output_files_and_cost_4g_charges->proc~report_cost_epoch proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~output_files_and_cost_4g_short_range->proc~report_cost_epoch proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_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~output_files_and_cost proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range program~runner RuNNer program~runner->proc~train_mode

subroutine MPI_REDUCE_INTEGER_SINGLE

subroutine MPI_REDUCE_INTEGER_SINGLE( &
    sendbuf, &
    recvbuf, &
    count, &
    datatype, &
    op, &
    root, &
    comm, &
    ierror &
)

Arguments

  • sendbuf : integer [in]
  • recvbuf : integer [inout]
  • count : integer [in]
  • datatype : integer [in]
  • op : integer [in]
  • root : integer [in]
  • comm : integer [in]
  • ierror : integer [out]

Called By

proc~~mpi_reduce_integer_single~~CalledByGraph proc~mpi_reduce_integer_single mod_mpi::MPI_REDUCE_INTEGER_SINGLE interface~mpi_reduce mod_mpi::MPI_REDUCE interface~mpi_reduce->proc~mpi_reduce_integer_single proc~collect_flat_data mod_abstract_flat_data::AbstractFlatData%collect_flat_data proc~collect_flat_data->interface~mpi_reduce proc~write_outfiles_training_single_committee_member mod_write_outfiles_training::write_outfiles_training_single_committee_member proc~write_outfiles_training_single_committee_member->interface~mpi_reduce proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~write_outfiles_all_models->proc~write_outfiles_training_single_committee_member proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~report_cost_epoch->proc~write_outfiles_all_models proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~report_cost_epoch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~output_files_and_cost_4g_charges->proc~report_cost_epoch proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~output_files_and_cost_4g_short_range->proc~report_cost_epoch proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_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~output_files_and_cost proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range program~runner RuNNer program~runner->proc~train_mode

subroutine MPI_ALLREDUCE_INTEGER_SINGLE

subroutine MPI_ALLREDUCE_INTEGER_SINGLE( &
    int_in, &
    int_out, &
    count, &
    mpi_type, &
    method, &
    mpi_comm, &
    error &
)

Arguments

  • int_in : integer [in]
  • int_out : integer [inout]
  • count : integer [in]
  • mpi_type : integer [in]
  • method : integer [in]
  • mpi_comm : integer [in]
  • error : integer [inout]

Called By

proc~~mpi_allreduce_integer_single~~CalledByGraph proc~mpi_allreduce_integer_single mod_mpi::MPI_ALLREDUCE_INTEGER_SINGLE interface~mpi_allreduce mod_mpi::MPI_ALLREDUCE interface~mpi_allreduce->proc~mpi_allreduce_integer_single proc~check_signal_collective mod_signal_handler::check_signal_collective proc~check_signal_collective->interface~mpi_allreduce proc~collect_statistics_container mod_statistics_container::StatisticsContainer%collect_statistics_container proc~collect_statistics_container->interface~mpi_allreduce proc~collect_statistics_element mod_element::Element%collect_statistics_element proc~collect_statistics_element->interface~mpi_allreduce proc~flatten_across_processes mod_dynamic_int_array_2d::DynamicIntArray2D%flatten_across_processes proc~flatten_across_processes->interface~mpi_allreduce proc~loss_value mod_loss_abstract::AbstractLossFunction%loss_value proc~loss_value->interface~mpi_allreduce proc~precompute_coulomb_matrix_all_chunks mod_calculate_coulomb_matrix::precompute_coulomb_matrix_all_chunks proc~precompute_coulomb_matrix_all_chunks->interface~mpi_allreduce proc~precompute_coulomb_matrix_all_chunks->proc~check_signal_collective proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->interface~mpi_allreduce proc~precompute_features_all_chunks->proc~check_signal_collective proc~collect_and_print_feature_statistics mod_feature_calculator_statistics::collect_and_print_feature_statistics proc~precompute_features_all_chunks->proc~collect_and_print_feature_statistics proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks proc~precompute_global_features_all_chunks->interface~mpi_allreduce proc~precompute_global_features_all_chunks->proc~check_signal_collective 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->interface~mpi_allreduce proc~train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms::train_atomic_property_multiple_atoms proc~train_atomic_property_multiple_atoms->interface~mpi_allreduce proc~train_energy_multiple_structures mod_train_energy_multiple_structures::train_energy_multiple_structures proc~train_energy_multiple_structures->interface~mpi_allreduce proc~train_forces_multiple_structures mod_train_forces_multiple_structures::train_forces_multiple_structures proc~train_forces_multiple_structures->interface~mpi_allreduce 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->interface~mpi_allreduce proc~train_loop_4g_charges->proc~check_signal_collective proc~train_loop_4g_charges->proc~train_4g_atomic_charges_structure_batch proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_loop_atomic_property->interface~mpi_allreduce proc~train_loop_atomic_property->proc~check_signal_collective 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->interface~mpi_allreduce proc~train_loop_short_range->proc~check_signal_collective proc~train_loop_short_range->proc~train_energy_multiple_structures proc~train_loop_short_range->proc~train_forces_multiple_structures proc~collect_and_print_feature_statistics->proc~collect_statistics_element proc~compute_statistics mod_global_feature_calculator::GlobalFeatureCalculator%compute_statistics proc~compute_statistics->proc~collect_statistics_container 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~dataset_statistics_chi_all_chunks->proc~collect_statistics_container 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~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~collect_and_print_feature_statistics proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~predict_all_chunks->proc~check_signal_collective proc~predict_mode mod_predict_mode::predict_mode 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~prediction_statistics_all_chunks->proc~collect_statistics_container proc~train_mode mod_train_mode::train_mode 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~compute_statistics proc~train_mode->proc~dataset_statistics_chi_all_chunks proc~train_mode->proc~predict_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 program~runner RuNNer program~runner->proc~check_signal_collective program~runner->proc~precompute_coulomb_matrix_all_chunks program~runner->proc~precompute_features_all_chunks program~runner->proc~precompute_global_features_all_chunks program~runner->proc~predict_mode program~runner->proc~train_mode 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

subroutine MPI_ALLREDUCE_INTEGER

subroutine MPI_ALLREDUCE_INTEGER( &
    int_in, &
    int_out, &
    count, &
    mpi_type, &
    method, &
    mpi_comm, &
    error &
)

Arguments

  • int_in : integer (dim: (count)) [in]
  • int_out : integer (dim: (count)) [inout]
  • count : integer [in]
  • mpi_type : integer [in]
  • method : integer [in]
  • mpi_comm : integer [in]
  • error : integer [inout]

Called By

proc~~mpi_allreduce_integer~~CalledByGraph proc~mpi_allreduce_integer mod_mpi::MPI_ALLREDUCE_INTEGER interface~mpi_allreduce mod_mpi::MPI_ALLREDUCE interface~mpi_allreduce->proc~mpi_allreduce_integer proc~check_signal_collective mod_signal_handler::check_signal_collective proc~check_signal_collective->interface~mpi_allreduce proc~collect_statistics_container mod_statistics_container::StatisticsContainer%collect_statistics_container proc~collect_statistics_container->interface~mpi_allreduce proc~collect_statistics_element mod_element::Element%collect_statistics_element proc~collect_statistics_element->interface~mpi_allreduce proc~flatten_across_processes mod_dynamic_int_array_2d::DynamicIntArray2D%flatten_across_processes proc~flatten_across_processes->interface~mpi_allreduce proc~loss_value mod_loss_abstract::AbstractLossFunction%loss_value proc~loss_value->interface~mpi_allreduce proc~precompute_coulomb_matrix_all_chunks mod_calculate_coulomb_matrix::precompute_coulomb_matrix_all_chunks proc~precompute_coulomb_matrix_all_chunks->interface~mpi_allreduce proc~precompute_coulomb_matrix_all_chunks->proc~check_signal_collective proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->interface~mpi_allreduce proc~precompute_features_all_chunks->proc~check_signal_collective proc~collect_and_print_feature_statistics mod_feature_calculator_statistics::collect_and_print_feature_statistics proc~precompute_features_all_chunks->proc~collect_and_print_feature_statistics proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks proc~precompute_global_features_all_chunks->interface~mpi_allreduce proc~precompute_global_features_all_chunks->proc~check_signal_collective 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->interface~mpi_allreduce proc~train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms::train_atomic_property_multiple_atoms proc~train_atomic_property_multiple_atoms->interface~mpi_allreduce proc~train_energy_multiple_structures mod_train_energy_multiple_structures::train_energy_multiple_structures proc~train_energy_multiple_structures->interface~mpi_allreduce proc~train_forces_multiple_structures mod_train_forces_multiple_structures::train_forces_multiple_structures proc~train_forces_multiple_structures->interface~mpi_allreduce 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->interface~mpi_allreduce proc~train_loop_4g_charges->proc~check_signal_collective proc~train_loop_4g_charges->proc~train_4g_atomic_charges_structure_batch proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_loop_atomic_property->interface~mpi_allreduce proc~train_loop_atomic_property->proc~check_signal_collective 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->interface~mpi_allreduce proc~train_loop_short_range->proc~check_signal_collective proc~train_loop_short_range->proc~train_energy_multiple_structures proc~train_loop_short_range->proc~train_forces_multiple_structures proc~collect_and_print_feature_statistics->proc~collect_statistics_element proc~compute_statistics mod_global_feature_calculator::GlobalFeatureCalculator%compute_statistics proc~compute_statistics->proc~collect_statistics_container 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~dataset_statistics_chi_all_chunks->proc~collect_statistics_container 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~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~collect_and_print_feature_statistics proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~predict_all_chunks->proc~check_signal_collective proc~predict_mode mod_predict_mode::predict_mode 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~prediction_statistics_all_chunks->proc~collect_statistics_container proc~train_mode mod_train_mode::train_mode 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~compute_statistics proc~train_mode->proc~dataset_statistics_chi_all_chunks proc~train_mode->proc~predict_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 program~runner RuNNer program~runner->proc~check_signal_collective program~runner->proc~precompute_coulomb_matrix_all_chunks program~runner->proc~precompute_features_all_chunks program~runner->proc~precompute_global_features_all_chunks program~runner->proc~predict_mode program~runner->proc~train_mode 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

subroutine MPI_ALLREDUCE_DOUBLE_SINGLE

subroutine MPI_ALLREDUCE_DOUBLE_SINGLE( &
    dp_in, &
    dp_out, &
    ndim, &
    mpi_type, &
    method, &
    mpi_comm, &
    error &
)

Arguments

  • dp_in : real(DP) [in]
  • dp_out : real(DP) [inout]
  • ndim : integer [in]
  • mpi_type : integer [in]
  • method : integer [in]
  • mpi_comm : integer [in]
  • error : integer [inout]

Called By

proc~~mpi_allreduce_double_single~~CalledByGraph proc~mpi_allreduce_double_single mod_mpi::MPI_ALLREDUCE_DOUBLE_SINGLE interface~mpi_allreduce mod_mpi::MPI_ALLREDUCE interface~mpi_allreduce->proc~mpi_allreduce_double_single proc~check_signal_collective mod_signal_handler::check_signal_collective proc~check_signal_collective->interface~mpi_allreduce proc~collect_statistics_container mod_statistics_container::StatisticsContainer%collect_statistics_container proc~collect_statistics_container->interface~mpi_allreduce proc~collect_statistics_element mod_element::Element%collect_statistics_element proc~collect_statistics_element->interface~mpi_allreduce proc~flatten_across_processes mod_dynamic_int_array_2d::DynamicIntArray2D%flatten_across_processes proc~flatten_across_processes->interface~mpi_allreduce proc~loss_value mod_loss_abstract::AbstractLossFunction%loss_value proc~loss_value->interface~mpi_allreduce proc~precompute_coulomb_matrix_all_chunks mod_calculate_coulomb_matrix::precompute_coulomb_matrix_all_chunks proc~precompute_coulomb_matrix_all_chunks->interface~mpi_allreduce proc~precompute_coulomb_matrix_all_chunks->proc~check_signal_collective proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->interface~mpi_allreduce proc~precompute_features_all_chunks->proc~check_signal_collective proc~collect_and_print_feature_statistics mod_feature_calculator_statistics::collect_and_print_feature_statistics proc~precompute_features_all_chunks->proc~collect_and_print_feature_statistics proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks proc~precompute_global_features_all_chunks->interface~mpi_allreduce proc~precompute_global_features_all_chunks->proc~check_signal_collective 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->interface~mpi_allreduce proc~train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms::train_atomic_property_multiple_atoms proc~train_atomic_property_multiple_atoms->interface~mpi_allreduce proc~train_energy_multiple_structures mod_train_energy_multiple_structures::train_energy_multiple_structures proc~train_energy_multiple_structures->interface~mpi_allreduce proc~train_forces_multiple_structures mod_train_forces_multiple_structures::train_forces_multiple_structures proc~train_forces_multiple_structures->interface~mpi_allreduce 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->interface~mpi_allreduce proc~train_loop_4g_charges->proc~check_signal_collective proc~train_loop_4g_charges->proc~train_4g_atomic_charges_structure_batch proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_loop_atomic_property->interface~mpi_allreduce proc~train_loop_atomic_property->proc~check_signal_collective 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->interface~mpi_allreduce proc~train_loop_short_range->proc~check_signal_collective proc~train_loop_short_range->proc~train_energy_multiple_structures proc~train_loop_short_range->proc~train_forces_multiple_structures proc~collect_and_print_feature_statistics->proc~collect_statistics_element proc~compute_statistics mod_global_feature_calculator::GlobalFeatureCalculator%compute_statistics proc~compute_statistics->proc~collect_statistics_container 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~dataset_statistics_chi_all_chunks->proc~collect_statistics_container 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~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~collect_and_print_feature_statistics proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~predict_all_chunks->proc~check_signal_collective proc~predict_mode mod_predict_mode::predict_mode 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~prediction_statistics_all_chunks->proc~collect_statistics_container proc~train_mode mod_train_mode::train_mode 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~compute_statistics proc~train_mode->proc~dataset_statistics_chi_all_chunks proc~train_mode->proc~predict_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 program~runner RuNNer program~runner->proc~check_signal_collective program~runner->proc~precompute_coulomb_matrix_all_chunks program~runner->proc~precompute_features_all_chunks program~runner->proc~precompute_global_features_all_chunks program~runner->proc~predict_mode program~runner->proc~train_mode 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

subroutine MPI_ALLREDUCE_DOUBLE

subroutine MPI_ALLREDUCE_DOUBLE( &
    dp_in, &
    dp_out, &
    count, &
    mpi_type, &
    method, &
    mpi_comm, &
    error &
)

Arguments

  • dp_in : real(DP) (dim: (count)) [in]
  • dp_out : real(DP) (dim: (count)) [inout]
  • count : integer [in]
  • mpi_type : integer [in]
  • method : integer [in]
  • mpi_comm : integer [in]
  • error : integer [inout]

Called By

proc~~mpi_allreduce_double~~CalledByGraph proc~mpi_allreduce_double mod_mpi::MPI_ALLREDUCE_DOUBLE interface~mpi_allreduce mod_mpi::MPI_ALLREDUCE interface~mpi_allreduce->proc~mpi_allreduce_double proc~check_signal_collective mod_signal_handler::check_signal_collective proc~check_signal_collective->interface~mpi_allreduce proc~collect_statistics_container mod_statistics_container::StatisticsContainer%collect_statistics_container proc~collect_statistics_container->interface~mpi_allreduce proc~collect_statistics_element mod_element::Element%collect_statistics_element proc~collect_statistics_element->interface~mpi_allreduce proc~flatten_across_processes mod_dynamic_int_array_2d::DynamicIntArray2D%flatten_across_processes proc~flatten_across_processes->interface~mpi_allreduce proc~loss_value mod_loss_abstract::AbstractLossFunction%loss_value proc~loss_value->interface~mpi_allreduce proc~precompute_coulomb_matrix_all_chunks mod_calculate_coulomb_matrix::precompute_coulomb_matrix_all_chunks proc~precompute_coulomb_matrix_all_chunks->interface~mpi_allreduce proc~precompute_coulomb_matrix_all_chunks->proc~check_signal_collective proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->interface~mpi_allreduce proc~precompute_features_all_chunks->proc~check_signal_collective proc~collect_and_print_feature_statistics mod_feature_calculator_statistics::collect_and_print_feature_statistics proc~precompute_features_all_chunks->proc~collect_and_print_feature_statistics proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks proc~precompute_global_features_all_chunks->interface~mpi_allreduce proc~precompute_global_features_all_chunks->proc~check_signal_collective 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->interface~mpi_allreduce proc~train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms::train_atomic_property_multiple_atoms proc~train_atomic_property_multiple_atoms->interface~mpi_allreduce proc~train_energy_multiple_structures mod_train_energy_multiple_structures::train_energy_multiple_structures proc~train_energy_multiple_structures->interface~mpi_allreduce proc~train_forces_multiple_structures mod_train_forces_multiple_structures::train_forces_multiple_structures proc~train_forces_multiple_structures->interface~mpi_allreduce 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->interface~mpi_allreduce proc~train_loop_4g_charges->proc~check_signal_collective proc~train_loop_4g_charges->proc~train_4g_atomic_charges_structure_batch proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_loop_atomic_property->interface~mpi_allreduce proc~train_loop_atomic_property->proc~check_signal_collective 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->interface~mpi_allreduce proc~train_loop_short_range->proc~check_signal_collective proc~train_loop_short_range->proc~train_energy_multiple_structures proc~train_loop_short_range->proc~train_forces_multiple_structures proc~collect_and_print_feature_statistics->proc~collect_statistics_element proc~compute_statistics mod_global_feature_calculator::GlobalFeatureCalculator%compute_statistics proc~compute_statistics->proc~collect_statistics_container 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~dataset_statistics_chi_all_chunks->proc~collect_statistics_container 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~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~collect_and_print_feature_statistics proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~predict_all_chunks->proc~check_signal_collective proc~predict_mode mod_predict_mode::predict_mode 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~prediction_statistics_all_chunks->proc~collect_statistics_container proc~train_mode mod_train_mode::train_mode 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~compute_statistics proc~train_mode->proc~dataset_statistics_chi_all_chunks proc~train_mode->proc~predict_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 program~runner RuNNer program~runner->proc~check_signal_collective program~runner->proc~precompute_coulomb_matrix_all_chunks program~runner->proc~precompute_features_all_chunks program~runner->proc~precompute_global_features_all_chunks program~runner->proc~predict_mode program~runner->proc~train_mode 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

subroutine MPI_ALLREDUCE_CHARACTER_SINGLE

subroutine MPI_ALLREDUCE_CHARACTER_SINGLE( &
    char_in, &
    char_out, &
    count, &
    mpi_type, &
    method, &
    mpi_comm, &
    error &
)

Arguments

  • char_in : character [in]
  • char_out : character [inout]
  • count : integer [in]
  • mpi_type : integer [in]
  • method : integer [in]
  • mpi_comm : integer [in]
  • error : integer [inout]

Called By

proc~~mpi_allreduce_character_single~~CalledByGraph proc~mpi_allreduce_character_single mod_mpi::MPI_ALLREDUCE_CHARACTER_SINGLE interface~mpi_allreduce mod_mpi::MPI_ALLREDUCE interface~mpi_allreduce->proc~mpi_allreduce_character_single proc~check_signal_collective mod_signal_handler::check_signal_collective proc~check_signal_collective->interface~mpi_allreduce proc~collect_statistics_container mod_statistics_container::StatisticsContainer%collect_statistics_container proc~collect_statistics_container->interface~mpi_allreduce proc~collect_statistics_element mod_element::Element%collect_statistics_element proc~collect_statistics_element->interface~mpi_allreduce proc~flatten_across_processes mod_dynamic_int_array_2d::DynamicIntArray2D%flatten_across_processes proc~flatten_across_processes->interface~mpi_allreduce proc~loss_value mod_loss_abstract::AbstractLossFunction%loss_value proc~loss_value->interface~mpi_allreduce proc~precompute_coulomb_matrix_all_chunks mod_calculate_coulomb_matrix::precompute_coulomb_matrix_all_chunks proc~precompute_coulomb_matrix_all_chunks->interface~mpi_allreduce proc~precompute_coulomb_matrix_all_chunks->proc~check_signal_collective proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->interface~mpi_allreduce proc~precompute_features_all_chunks->proc~check_signal_collective proc~collect_and_print_feature_statistics mod_feature_calculator_statistics::collect_and_print_feature_statistics proc~precompute_features_all_chunks->proc~collect_and_print_feature_statistics proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks proc~precompute_global_features_all_chunks->interface~mpi_allreduce proc~precompute_global_features_all_chunks->proc~check_signal_collective 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->interface~mpi_allreduce proc~train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms::train_atomic_property_multiple_atoms proc~train_atomic_property_multiple_atoms->interface~mpi_allreduce proc~train_energy_multiple_structures mod_train_energy_multiple_structures::train_energy_multiple_structures proc~train_energy_multiple_structures->interface~mpi_allreduce proc~train_forces_multiple_structures mod_train_forces_multiple_structures::train_forces_multiple_structures proc~train_forces_multiple_structures->interface~mpi_allreduce 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->interface~mpi_allreduce proc~train_loop_4g_charges->proc~check_signal_collective proc~train_loop_4g_charges->proc~train_4g_atomic_charges_structure_batch proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_loop_atomic_property->interface~mpi_allreduce proc~train_loop_atomic_property->proc~check_signal_collective 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->interface~mpi_allreduce proc~train_loop_short_range->proc~check_signal_collective proc~train_loop_short_range->proc~train_energy_multiple_structures proc~train_loop_short_range->proc~train_forces_multiple_structures proc~collect_and_print_feature_statistics->proc~collect_statistics_element proc~compute_statistics mod_global_feature_calculator::GlobalFeatureCalculator%compute_statistics proc~compute_statistics->proc~collect_statistics_container 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~dataset_statistics_chi_all_chunks->proc~collect_statistics_container 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~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~collect_and_print_feature_statistics proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~predict_all_chunks->proc~check_signal_collective proc~predict_mode mod_predict_mode::predict_mode 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~prediction_statistics_all_chunks->proc~collect_statistics_container proc~train_mode mod_train_mode::train_mode 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~compute_statistics proc~train_mode->proc~dataset_statistics_chi_all_chunks proc~train_mode->proc~predict_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 program~runner RuNNer program~runner->proc~check_signal_collective program~runner->proc~precompute_coulomb_matrix_all_chunks program~runner->proc~precompute_features_all_chunks program~runner->proc~precompute_global_features_all_chunks program~runner->proc~predict_mode program~runner->proc~train_mode 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

subroutine MPI_ALLREDUCE_CHARACTER

subroutine MPI_ALLREDUCE_CHARACTER( &
    char_in, &
    char_out, &
    count, &
    mpi_type, &
    method, &
    mpi_comm, &
    error &
)

Arguments

  • char_in : character (dim: (count)) [in]
  • char_out : character (dim: (count)) [inout]
  • count : integer [in]
  • mpi_type : integer [in]
  • method : integer [in]
  • mpi_comm : integer [in]
  • error : integer [inout]

Called By

proc~~mpi_allreduce_character~~CalledByGraph proc~mpi_allreduce_character mod_mpi::MPI_ALLREDUCE_CHARACTER interface~mpi_allreduce mod_mpi::MPI_ALLREDUCE interface~mpi_allreduce->proc~mpi_allreduce_character proc~check_signal_collective mod_signal_handler::check_signal_collective proc~check_signal_collective->interface~mpi_allreduce proc~collect_statistics_container mod_statistics_container::StatisticsContainer%collect_statistics_container proc~collect_statistics_container->interface~mpi_allreduce proc~collect_statistics_element mod_element::Element%collect_statistics_element proc~collect_statistics_element->interface~mpi_allreduce proc~flatten_across_processes mod_dynamic_int_array_2d::DynamicIntArray2D%flatten_across_processes proc~flatten_across_processes->interface~mpi_allreduce proc~loss_value mod_loss_abstract::AbstractLossFunction%loss_value proc~loss_value->interface~mpi_allreduce proc~precompute_coulomb_matrix_all_chunks mod_calculate_coulomb_matrix::precompute_coulomb_matrix_all_chunks proc~precompute_coulomb_matrix_all_chunks->interface~mpi_allreduce proc~precompute_coulomb_matrix_all_chunks->proc~check_signal_collective proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->interface~mpi_allreduce proc~precompute_features_all_chunks->proc~check_signal_collective proc~collect_and_print_feature_statistics mod_feature_calculator_statistics::collect_and_print_feature_statistics proc~precompute_features_all_chunks->proc~collect_and_print_feature_statistics proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks proc~precompute_global_features_all_chunks->interface~mpi_allreduce proc~precompute_global_features_all_chunks->proc~check_signal_collective 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->interface~mpi_allreduce proc~train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms::train_atomic_property_multiple_atoms proc~train_atomic_property_multiple_atoms->interface~mpi_allreduce proc~train_energy_multiple_structures mod_train_energy_multiple_structures::train_energy_multiple_structures proc~train_energy_multiple_structures->interface~mpi_allreduce proc~train_forces_multiple_structures mod_train_forces_multiple_structures::train_forces_multiple_structures proc~train_forces_multiple_structures->interface~mpi_allreduce 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->interface~mpi_allreduce proc~train_loop_4g_charges->proc~check_signal_collective proc~train_loop_4g_charges->proc~train_4g_atomic_charges_structure_batch proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_loop_atomic_property->interface~mpi_allreduce proc~train_loop_atomic_property->proc~check_signal_collective 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->interface~mpi_allreduce proc~train_loop_short_range->proc~check_signal_collective proc~train_loop_short_range->proc~train_energy_multiple_structures proc~train_loop_short_range->proc~train_forces_multiple_structures proc~collect_and_print_feature_statistics->proc~collect_statistics_element proc~compute_statistics mod_global_feature_calculator::GlobalFeatureCalculator%compute_statistics proc~compute_statistics->proc~collect_statistics_container 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~dataset_statistics_chi_all_chunks->proc~collect_statistics_container 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~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~collect_and_print_feature_statistics proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~predict_all_chunks->proc~check_signal_collective proc~predict_mode mod_predict_mode::predict_mode 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~prediction_statistics_all_chunks->proc~collect_statistics_container proc~train_mode mod_train_mode::train_mode 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~compute_statistics proc~train_mode->proc~dataset_statistics_chi_all_chunks proc~train_mode->proc~predict_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 program~runner RuNNer program~runner->proc~check_signal_collective program~runner->proc~precompute_coulomb_matrix_all_chunks program~runner->proc~precompute_features_all_chunks program~runner->proc~precompute_global_features_all_chunks program~runner->proc~predict_mode program~runner->proc~train_mode 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

subroutine MPI_SEND

subroutine MPI_SEND( &
    sendbuf, &
    sendcount, &
    sendtype, &
    dest, &
    tag, &
    comm, &
    ierror &
)

Arguments

  • sendbuf : type(*) [in]
  • sendcount : integer [in]
  • sendtype : integer [in]
  • dest : integer [in]
  • tag : integer [in]
  • comm : integer [in]
  • ierror : integer [out]

Called By

proc~~mpi_send~~CalledByGraph proc~mpi_send mod_mpi::MPI_SEND proc~distribute mod_structures::Structure%distribute proc~distribute->proc~mpi_send proc~precompute_coulomb_matrix_all_chunks mod_calculate_coulomb_matrix::precompute_coulomb_matrix_all_chunks proc~precompute_coulomb_matrix_all_chunks->proc~mpi_send proc~load_next_chunk mod_dataloader_file::FileDataLoader%load_next_chunk proc~precompute_coulomb_matrix_all_chunks->proc~load_next_chunk proc~create_chunks mod_dataloader_file::FileDataLoader%create_chunks proc~precompute_coulomb_matrix_all_chunks->proc~create_chunks proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->proc~mpi_send proc~precompute_features_all_chunks->proc~load_next_chunk proc~precompute_features_all_chunks->proc~create_chunks proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks proc~precompute_global_features_all_chunks->proc~mpi_send proc~precompute_global_features_all_chunks->proc~load_next_chunk proc~precompute_global_features_all_chunks->proc~create_chunks proc~print_memory_summary mod_memory_estimation::print_memory_summary proc~print_memory_summary->proc~mpi_send proc~step_abstractoptimizer_mpi mod_abstractoptimizer::AbstractOptimizer%step_abstractoptimizer_mpi proc~step_abstractoptimizer_mpi->proc~mpi_send proc~load_next_chunk->proc~distribute proc~precalc_nl_deriv_features_single_chunk mod_precalc_nl_deriv_features_single_chunk::precalc_nl_deriv_features_single_chunk proc~precalc_nl_deriv_features_single_chunk->proc~print_memory_summary proc~precalc_nl_deriv_features_single_chunk->proc~load_next_chunk proc~update_optimizers_multiple_models mod_train_helpers::update_optimizers_multiple_models proc~update_optimizers_multiple_models->proc~step_abstractoptimizer_mpi proc~update_optimizers_single_model mod_train_helpers::update_optimizers_single_model proc~update_optimizers_single_model->proc~step_abstractoptimizer_mpi program~runner RuNNer program~runner->proc~precompute_coulomb_matrix_all_chunks program~runner->proc~precompute_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 interface~update_optimizers mod_train_helpers::update_optimizers interface~update_optimizers->proc~update_optimizers_multiple_models interface~update_optimizers->proc~update_optimizers_single_model proc~dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks::dataset_statistics_chi_all_chunks proc~dataset_statistics_chi_all_chunks->proc~load_next_chunk 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~load_next_chunk proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~load_next_chunk proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~output_files_and_cost_4g_charges->proc~load_next_chunk proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~output_files_and_cost_4g_short_range->proc~load_next_chunk proc~precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks::precalc_coulomb_matrix_all_chunks proc~precalc_coulomb_matrix_all_chunks->proc~load_next_chunk proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~predict_all_chunks->proc~load_next_chunk proc~predict_ee4g_feature_calculator_multiple_structures_all_chunks mod_predict_ee4g_feature_calculator_multiple_structures::predict_ee4g_feature_calculator_multiple_structures_all_chunks proc~predict_ee4g_feature_calculator_multiple_structures_all_chunks->proc~load_next_chunk proc~predict_mode->proc~load_next_chunk proc~predict_mode->proc~create_chunks proc~predict_two_body_all_chunks mod_two_body::TwoBodyCalculator%predict_two_body_all_chunks proc~predict_two_body_all_chunks->proc~load_next_chunk proc~prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::prediction_statistics_all_chunks proc~prediction_statistics_all_chunks->proc~load_next_chunk proc~read_global_features_all_chunks mod_train_mode::read_global_features_all_chunks proc~read_global_features_all_chunks->proc~load_next_chunk proc~set_num_structures_in_chunk_per_process mod_dataloader_file::FileDataLoader%set_num_structures_in_chunk_per_process proc~set_num_structures_in_chunk_per_process->proc~load_next_chunk proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_loop_4g_charges->proc~load_next_chunk proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_4g_atomic_charges_structure_batch mod_train_4g_atomic_charges_structure_batch::train_4g_atomic_charges_structure_batch proc~train_loop_4g_charges->proc~train_4g_atomic_charges_structure_batch proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_loop_atomic_property->proc~load_next_chunk proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms::train_atomic_property_multiple_atoms 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~load_next_chunk proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~train_energy_multiple_structures mod_train_energy_multiple_structures::train_energy_multiple_structures proc~train_loop_short_range->proc~train_energy_multiple_structures proc~train_forces_multiple_structures mod_train_forces_multiple_structures::train_forces_multiple_structures proc~train_loop_short_range->proc~train_forces_multiple_structures proc~train_mode->proc~precalc_nl_deriv_features_single_chunk proc~train_mode->proc~dataset_statistics_chi_all_chunks proc~train_mode->proc~precalc_coulomb_matrix_all_chunks proc~train_mode->proc~predict_all_chunks proc~train_mode->proc~predict_ee4g_feature_calculator_multiple_structures_all_chunks proc~train_mode->proc~predict_two_body_all_chunks proc~train_mode->proc~read_global_features_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~create_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~create_chunks->proc~set_num_structures_in_chunk_per_process 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_4g_atomic_charges_structure_batch->interface~update_optimizers proc~train_atomic_property_multiple_atoms->interface~update_optimizers proc~train_energy_multiple_structures->interface~update_optimizers proc~train_forces_multiple_structures->interface~update_optimizers proc~train_forces_multiple_structures->proc~train_energy_multiple_structures

subroutine MPI_RECV

subroutine MPI_RECV( &
    recvbuf, &
    recvcount, &
    recvtype, &
    source, &
    tag, &
    comm, &
    status, &
    ierror &
)

Arguments

  • recvbuf : type(*) [inout]
  • recvcount : integer [in]
  • recvtype : integer [in]
  • source : integer [in]
  • tag : integer [in]
  • comm : integer [in]
  • status : integer [inout]
  • ierror : integer [out]

Called By

proc~~mpi_recv~~CalledByGraph proc~mpi_recv mod_mpi::MPI_RECV proc~distribute mod_structures::Structure%distribute proc~distribute->proc~mpi_recv proc~precompute_coulomb_matrix_all_chunks mod_calculate_coulomb_matrix::precompute_coulomb_matrix_all_chunks proc~precompute_coulomb_matrix_all_chunks->proc~mpi_recv proc~load_next_chunk mod_dataloader_file::FileDataLoader%load_next_chunk proc~precompute_coulomb_matrix_all_chunks->proc~load_next_chunk proc~create_chunks mod_dataloader_file::FileDataLoader%create_chunks proc~precompute_coulomb_matrix_all_chunks->proc~create_chunks proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->proc~mpi_recv proc~precompute_features_all_chunks->proc~load_next_chunk proc~precompute_features_all_chunks->proc~create_chunks proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks proc~precompute_global_features_all_chunks->proc~mpi_recv proc~precompute_global_features_all_chunks->proc~load_next_chunk proc~precompute_global_features_all_chunks->proc~create_chunks proc~print_memory_summary mod_memory_estimation::print_memory_summary proc~print_memory_summary->proc~mpi_recv proc~step_abstractoptimizer_mpi mod_abstractoptimizer::AbstractOptimizer%step_abstractoptimizer_mpi proc~step_abstractoptimizer_mpi->proc~mpi_recv proc~load_next_chunk->proc~distribute proc~precalc_nl_deriv_features_single_chunk mod_precalc_nl_deriv_features_single_chunk::precalc_nl_deriv_features_single_chunk proc~precalc_nl_deriv_features_single_chunk->proc~print_memory_summary proc~precalc_nl_deriv_features_single_chunk->proc~load_next_chunk proc~update_optimizers_multiple_models mod_train_helpers::update_optimizers_multiple_models proc~update_optimizers_multiple_models->proc~step_abstractoptimizer_mpi proc~update_optimizers_single_model mod_train_helpers::update_optimizers_single_model proc~update_optimizers_single_model->proc~step_abstractoptimizer_mpi program~runner RuNNer program~runner->proc~precompute_coulomb_matrix_all_chunks program~runner->proc~precompute_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 interface~update_optimizers mod_train_helpers::update_optimizers interface~update_optimizers->proc~update_optimizers_multiple_models interface~update_optimizers->proc~update_optimizers_single_model proc~dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks::dataset_statistics_chi_all_chunks proc~dataset_statistics_chi_all_chunks->proc~load_next_chunk 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~load_next_chunk proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~load_next_chunk proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~output_files_and_cost_4g_charges->proc~load_next_chunk proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~output_files_and_cost_4g_short_range->proc~load_next_chunk proc~precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks::precalc_coulomb_matrix_all_chunks proc~precalc_coulomb_matrix_all_chunks->proc~load_next_chunk proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~predict_all_chunks->proc~load_next_chunk proc~predict_ee4g_feature_calculator_multiple_structures_all_chunks mod_predict_ee4g_feature_calculator_multiple_structures::predict_ee4g_feature_calculator_multiple_structures_all_chunks proc~predict_ee4g_feature_calculator_multiple_structures_all_chunks->proc~load_next_chunk proc~predict_mode->proc~load_next_chunk proc~predict_mode->proc~create_chunks proc~predict_two_body_all_chunks mod_two_body::TwoBodyCalculator%predict_two_body_all_chunks proc~predict_two_body_all_chunks->proc~load_next_chunk proc~prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::prediction_statistics_all_chunks proc~prediction_statistics_all_chunks->proc~load_next_chunk proc~read_global_features_all_chunks mod_train_mode::read_global_features_all_chunks proc~read_global_features_all_chunks->proc~load_next_chunk proc~set_num_structures_in_chunk_per_process mod_dataloader_file::FileDataLoader%set_num_structures_in_chunk_per_process proc~set_num_structures_in_chunk_per_process->proc~load_next_chunk proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_loop_4g_charges->proc~load_next_chunk proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_4g_atomic_charges_structure_batch mod_train_4g_atomic_charges_structure_batch::train_4g_atomic_charges_structure_batch proc~train_loop_4g_charges->proc~train_4g_atomic_charges_structure_batch proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_loop_atomic_property->proc~load_next_chunk proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms::train_atomic_property_multiple_atoms 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~load_next_chunk proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~train_energy_multiple_structures mod_train_energy_multiple_structures::train_energy_multiple_structures proc~train_loop_short_range->proc~train_energy_multiple_structures proc~train_forces_multiple_structures mod_train_forces_multiple_structures::train_forces_multiple_structures proc~train_loop_short_range->proc~train_forces_multiple_structures proc~train_mode->proc~precalc_nl_deriv_features_single_chunk proc~train_mode->proc~dataset_statistics_chi_all_chunks proc~train_mode->proc~precalc_coulomb_matrix_all_chunks proc~train_mode->proc~predict_all_chunks proc~train_mode->proc~predict_ee4g_feature_calculator_multiple_structures_all_chunks proc~train_mode->proc~predict_two_body_all_chunks proc~train_mode->proc~read_global_features_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~create_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~create_chunks->proc~set_num_structures_in_chunk_per_process 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_4g_atomic_charges_structure_batch->interface~update_optimizers proc~train_atomic_property_multiple_atoms->interface~update_optimizers proc~train_energy_multiple_structures->interface~update_optimizers proc~train_forces_multiple_structures->interface~update_optimizers proc~train_forces_multiple_structures->proc~train_energy_multiple_structures

subroutine MPI_BCAST

subroutine MPI_BCAST( &
    buf, &
    count, &
    datatype, &
    root, &
    comm, &
    ierror &
)

Arguments

  • buf : type(*) [in]
  • count : integer [in]
  • datatype : integer [in]
  • root : integer [in]
  • comm : integer [in]
  • ierror : integer [inout]

Called By

proc~~mpi_bcast~~CalledByGraph proc~mpi_bcast mod_mpi::MPI_BCAST proc~broadcast_counts mod_inputdata::InputData%broadcast_counts proc~broadcast_counts->proc~mpi_bcast proc~broadcast_statistics_container mod_statistics_container::StatisticsContainer%broadcast_statistics_container proc~broadcast_statistics_container->proc~mpi_bcast proc~distribute mod_structures::Structure%distribute proc~distribute->proc~mpi_bcast proc~load_next_chunk mod_dataloader_file::FileDataLoader%load_next_chunk proc~load_next_chunk->proc~mpi_bcast proc~load_next_chunk->proc~distribute proc~print_and_collect_energy_and_force_statistics mod_train_mode::print_and_collect_energy_and_force_statistics proc~print_and_collect_energy_and_force_statistics->proc~mpi_bcast proc~print_and_collect_energy_and_force_statistics->proc~broadcast_statistics_container proc~read_and_broadcast mod_abstract_broadcast_file::AbstractBroadcastFile%read_and_broadcast proc~read_and_broadcast->proc~mpi_bcast proc~step_abstractoptimizer_mpi mod_abstractoptimizer::AbstractOptimizer%step_abstractoptimizer_mpi proc~step_abstractoptimizer_mpi->proc~mpi_bcast proc~constructor_parameterfile mod_parameter_file::constructor_parameterfile proc~constructor_parameterfile->proc~read_and_broadcast proc~constructor_split_data mod_split_data::constructor_split_data proc~constructor_split_data->proc~read_and_broadcast proc~constructor~3 mod_inputdata::constructor proc~constructor~3->proc~broadcast_counts proc~constructor~5 mod_inputnn::constructor proc~constructor~5->proc~read_and_broadcast proc~dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks::dataset_statistics_chi_all_chunks proc~dataset_statistics_chi_all_chunks->proc~load_next_chunk 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~load_next_chunk proc~init_parent mod_abstract_broadcast_file::AbstractBroadcastFile%init_parent proc~init_parent->proc~read_and_broadcast proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~load_next_chunk proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~output_files_and_cost_4g_charges->proc~load_next_chunk proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~output_files_and_cost_4g_short_range->proc~load_next_chunk proc~precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks::precalc_coulomb_matrix_all_chunks proc~precalc_coulomb_matrix_all_chunks->proc~load_next_chunk proc~precalc_nl_deriv_features_single_chunk mod_precalc_nl_deriv_features_single_chunk::precalc_nl_deriv_features_single_chunk proc~precalc_nl_deriv_features_single_chunk->proc~load_next_chunk proc~precompute_coulomb_matrix_all_chunks mod_calculate_coulomb_matrix::precompute_coulomb_matrix_all_chunks proc~precompute_coulomb_matrix_all_chunks->proc~load_next_chunk proc~create_chunks mod_dataloader_file::FileDataLoader%create_chunks proc~precompute_coulomb_matrix_all_chunks->proc~create_chunks proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->proc~load_next_chunk proc~precompute_features_all_chunks->proc~create_chunks proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks proc~precompute_global_features_all_chunks->proc~load_next_chunk proc~precompute_global_features_all_chunks->proc~create_chunks proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~predict_all_chunks->proc~load_next_chunk proc~predict_ee4g_feature_calculator_multiple_structures_all_chunks mod_predict_ee4g_feature_calculator_multiple_structures::predict_ee4g_feature_calculator_multiple_structures_all_chunks proc~predict_ee4g_feature_calculator_multiple_structures_all_chunks->proc~load_next_chunk proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~load_next_chunk proc~predict_mode->proc~create_chunks proc~predict_two_body_all_chunks mod_two_body::TwoBodyCalculator%predict_two_body_all_chunks proc~predict_two_body_all_chunks->proc~load_next_chunk proc~prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::prediction_statistics_all_chunks proc~prediction_statistics_all_chunks->proc~load_next_chunk proc~read_global_features_all_chunks mod_train_mode::read_global_features_all_chunks proc~read_global_features_all_chunks->proc~load_next_chunk proc~set_num_structures_in_chunk_per_process mod_dataloader_file::FileDataLoader%set_num_structures_in_chunk_per_process proc~set_num_structures_in_chunk_per_process->proc~load_next_chunk proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_loop_4g_charges->proc~load_next_chunk proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_4g_atomic_charges_structure_batch mod_train_4g_atomic_charges_structure_batch::train_4g_atomic_charges_structure_batch proc~train_loop_4g_charges->proc~train_4g_atomic_charges_structure_batch proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_loop_atomic_property->proc~load_next_chunk proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms::train_atomic_property_multiple_atoms 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~load_next_chunk proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~train_energy_multiple_structures mod_train_energy_multiple_structures::train_energy_multiple_structures proc~train_loop_short_range->proc~train_energy_multiple_structures proc~train_forces_multiple_structures mod_train_forces_multiple_structures::train_forces_multiple_structures proc~train_loop_short_range->proc~train_forces_multiple_structures proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~broadcast_statistics_container proc~train_mode->proc~print_and_collect_energy_and_force_statistics proc~train_mode->proc~dataset_statistics_chi_all_chunks proc~train_mode->proc~precalc_coulomb_matrix_all_chunks proc~train_mode->proc~precalc_nl_deriv_features_single_chunk proc~train_mode->proc~predict_all_chunks proc~train_mode->proc~predict_ee4g_feature_calculator_multiple_structures_all_chunks proc~train_mode->proc~predict_two_body_all_chunks proc~train_mode->proc~read_global_features_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~create_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~update_optimizers_multiple_models mod_train_helpers::update_optimizers_multiple_models proc~update_optimizers_multiple_models->proc~step_abstractoptimizer_mpi proc~update_optimizers_single_model mod_train_helpers::update_optimizers_single_model proc~update_optimizers_single_model->proc~step_abstractoptimizer_mpi interface~inputdata mod_inputdata::InputData interface~inputdata->proc~constructor~3 interface~inputnn mod_inputnn::InputNN interface~inputnn->proc~constructor~5 interface~parameterfile mod_parameter_file::ParameterFile interface~parameterfile->proc~constructor_parameterfile interface~splitdata mod_split_data::SplitData interface~splitdata->proc~constructor_split_data interface~update_optimizers mod_train_helpers::update_optimizers interface~update_optimizers->proc~update_optimizers_multiple_models interface~update_optimizers->proc~update_optimizers_single_model proc~constructor_scaling_data mod_scalingdata::constructor_scaling_data proc~constructor_scaling_data->proc~init_parent proc~constructor_statistics_file mod_statisticsfile::constructor_statistics_file proc~constructor_statistics_file->proc~init_parent proc~create_chunks->proc~set_num_structures_in_chunk_per_process 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 program~runner RuNNer program~runner->proc~precompute_coulomb_matrix_all_chunks program~runner->proc~precompute_features_all_chunks program~runner->proc~precompute_global_features_all_chunks program~runner->proc~predict_mode program~runner->proc~train_mode interface~scalingdata mod_scalingdata::ScalingData interface~scalingdata->proc~constructor_scaling_data interface~statisticsfile mod_statisticsfile::StatisticsFile interface~statisticsfile->proc~constructor_statistics_file proc~train_4g_atomic_charges_structure_batch->interface~update_optimizers proc~train_atomic_property_multiple_atoms->interface~update_optimizers proc~train_energy_multiple_structures->interface~update_optimizers proc~train_forces_multiple_structures->interface~update_optimizers proc~train_forces_multiple_structures->proc~train_energy_multiple_structures