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mod_lammps_interface

Lines: 240 | Visibility: private

Provides an interface to the LAMMPS MD code author: Knut Nikolas Lausch, Gunnar Schmitz

Dependencies

Uses

module~~mod_lammps_interface~~UsesGraph module~mod_lammps_interface mod_lammps_interface iso_c_binding iso_c_binding module~mod_lammps_interface->iso_c_binding module~mod_cutoff_function mod_cutoff_function module~mod_lammps_interface->module~mod_cutoff_function module~mod_feature_map_neighborlist mod_feature_map_neighborlist module~mod_lammps_interface->module~mod_feature_map_neighborlist module~mod_mpi mod_mpi module~mod_lammps_interface->module~mod_mpi module~mod_precision mod_precision module~mod_lammps_interface->module~mod_precision module~mod_runner_interface mod_runner_interface 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_structures mod_structures module~mod_lammps_interface->module~mod_structures module~mod_throw mod_throw module~mod_lammps_interface->module~mod_throw module~mod_timer mod_timer module~mod_lammps_interface->module~mod_timer module~mod_cutoff_function->module~mod_precision module~mod_cutoff_function->module~mod_throw module~mod_abstract_cutoff_function mod_abstract_cutoff_function module~mod_cutoff_function->module~mod_abstract_cutoff_function module~mod_cutoff_function_cosine mod_cutoff_function_cosine module~mod_cutoff_function->module~mod_cutoff_function_cosine module~mod_cutoff_function_hard mod_cutoff_function_hard module~mod_cutoff_function->module~mod_cutoff_function_hard module~mod_cutoff_function_hypertangent mod_cutoff_function_hypertangent module~mod_cutoff_function->module~mod_cutoff_function_hypertangent module~mod_cutoff_function_hypertangent_approx mod_cutoff_function_hypertangent_approx module~mod_cutoff_function->module~mod_cutoff_function_hypertangent_approx module~mod_cutoff_function_null mod_cutoff_function_null module~mod_cutoff_function->module~mod_cutoff_function_null module~mod_cutoff_function_polynomial mod_cutoff_function_polynomial module~mod_cutoff_function->module~mod_cutoff_function_polynomial module~mod_cutoff_function_vdw mod_cutoff_function_vdw module~mod_cutoff_function->module~mod_cutoff_function_vdw module~mod_io mod_io module~mod_cutoff_function->module~mod_io module~mod_feature_map_neighborlist->module~mod_mpi module~mod_feature_map_neighborlist->module~mod_precision 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_neighborlist->module~mod_abstract_cutoff_function module~mod_constants mod_constants module~mod_feature_map_neighborlist->module~mod_constants module~mod_feature_map_neighborlist->module~mod_io module~mod_neighborlist mod_neighborlist module~mod_feature_map_neighborlist->module~mod_neighborlist module~mod_mpi->module~mod_precision mpi_f08 mpi_f08 module~mod_mpi->mpi_f08 module~mod_precision->iso_c_binding iso_fortran_env iso_fortran_env module~mod_precision->iso_fortran_env module~mod_runner_interface->iso_c_binding module~mod_runner_interface->module~mod_cutoff_function module~mod_runner_interface->module~mod_feature_map_neighborlist module~mod_runner_interface->module~mod_mpi module~mod_runner_interface->module~mod_precision module~mod_runner_interface->module~mod_structures module~mod_runner_interface->module~mod_throw module~mod_abstract_charge_equilibration mod_abstract_charge_equilibration module~mod_runner_interface->module~mod_abstract_charge_equilibration module~mod_abstract_electrostatics mod_abstract_electrostatics module~mod_runner_interface->module~mod_abstract_electrostatics module~mod_abstract_property_model mod_abstract_property_model module~mod_runner_interface->module~mod_abstract_property_model module~mod_ee4g_feature_calculator mod_ee4g_feature_calculator module~mod_runner_interface->module~mod_ee4g_feature_calculator module~mod_feature_calculator mod_feature_calculator module~mod_runner_interface->module~mod_feature_calculator module~mod_global_feature_statistics mod_global_feature_statistics module~mod_runner_interface->module~mod_global_feature_statistics module~mod_hirshfeld_vdw mod_hirshfeld_vdw module~mod_runner_interface->module~mod_hirshfeld_vdw module~mod_periodic_table mod_periodic_table module~mod_runner_interface->module~mod_periodic_table module~mod_settings mod_settings module~mod_runner_interface->module~mod_settings module~mod_structures_helper mod_structures_helper module~mod_runner_interface->module~mod_structures_helper module~mod_two_body mod_two_body module~mod_runner_interface->module~mod_two_body module~mod_runner_interface_bindings->iso_c_binding module~mod_runner_interface_bindings->module~mod_cutoff_function module~mod_runner_interface_bindings->module~mod_mpi module~mod_runner_interface_bindings->module~mod_precision module~mod_runner_interface_bindings->module~mod_runner_interface module~mod_runner_interface_bindings->module~mod_throw module~mod_runner_interface_bindings->module~mod_timer module~mod_calc_atomic_properties mod_calc_atomic_properties module~mod_runner_interface_bindings->module~mod_calc_atomic_properties module~mod_calc_screening mod_calc_screening module~mod_runner_interface_bindings->module~mod_calc_screening module~mod_enforce_reading mod_enforce_reading module~mod_runner_interface_bindings->module~mod_enforce_reading module~mod_evaluate_4g_single_structure mod_evaluate_4g_single_structure module~mod_runner_interface_bindings->module~mod_evaluate_4g_single_structure module~mod_evaluate_electrostatics_3g_single_structure mod_evaluate_electrostatics_3g_single_structure module~mod_runner_interface_bindings->module~mod_evaluate_electrostatics_3g_single_structure module~mod_extrapolation_warning mod_extrapolation_warning module~mod_runner_interface_bindings->module~mod_extrapolation_warning module~mod_runner_interface_bindings->module~mod_feature_calculator module~mod_feature_calculator_statistics mod_feature_calculator_statistics module~mod_runner_interface_bindings->module~mod_feature_calculator_statistics module~mod_free mod_free module~mod_runner_interface_bindings->module~mod_free module~mod_get_max_num_output_properties mod_get_max_num_output_properties module~mod_runner_interface_bindings->module~mod_get_max_num_output_properties module~mod_global_features_helper mod_global_features_helper module~mod_runner_interface_bindings->module~mod_global_features_helper module~mod_runner_interface_bindings->module~mod_hirshfeld_vdw module~mod_initialize mod_initialize module~mod_runner_interface_bindings->module~mod_initialize module~mod_inputnn mod_inputnn module~mod_runner_interface_bindings->module~mod_inputnn module~mod_runner_interface_bindings->module~mod_io module~mod_path mod_path module~mod_runner_interface_bindings->module~mod_path module~mod_runner_interface_bindings->module~mod_periodic_table module~mod_post_processing_2g_single_structure mod_post_processing_2g_single_structure module~mod_runner_interface_bindings->module~mod_post_processing_2g_single_structure module~mod_post_processing_vdw_hirshfeld_single_structure mod_post_processing_vdw_hirshfeld_single_structure module~mod_runner_interface_bindings->module~mod_post_processing_vdw_hirshfeld_single_structure module~mod_qeq_feature_calculator mod_qeq_feature_calculator 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_structures_helper module~mod_runner_interface_bindings->module~mod_two_body module~mod_structures->module~mod_mpi module~mod_structures->module~mod_precision module~mod_structures->module~mod_throw module~mod_array_helpers mod_array_helpers module~mod_structures->module~mod_array_helpers module~mod_structures->module~mod_constants module~mod_linalg mod_linalg module~mod_structures->module~mod_linalg module~mod_structures->module~mod_periodic_table module~mod_structures->module~mod_structures_helper module~mod_throw->iso_c_binding module~mod_throw->module~mod_mpi module~mod_throw->module~mod_precision module~mod_throw->iso_fortran_env module~mod_throw->module~mod_io module~mod_sort mod_sort module~mod_throw->module~mod_sort module~mod_timer->module~mod_precision module~mod_timer->module~mod_throw ieee_arithmetic ieee_arithmetic module~mod_timer->ieee_arithmetic module~mod_timer->module~mod_io module~mod_optional_args mod_optional_args module~mod_timer->module~mod_optional_args module~mod_abstract_charge_equilibration->module~mod_precision 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_cutoff_function->module~mod_precision module~mod_abstract_electrostatics->module~mod_precision module~mod_abstract_electrostatics->module~mod_structures module~mod_abstract_property_model->module~mod_precision module~mod_abstract_property_model->module~mod_throw module~mod_abstract_property_model->module~mod_array_helpers module~mod_abstract_property_model->module~mod_io module~mod_abstract_property_model->module~mod_settings module~mod_initialize_array mod_initialize_array module~mod_abstract_property_model->module~mod_initialize_array module~mod_random mod_random module~mod_abstract_property_model->module~mod_random module~mod_array_helpers->module~mod_precision module~mod_array_helpers->module~mod_throw module~mod_calc_atomic_properties->module~mod_feature_map_neighborlist module~mod_calc_atomic_properties->module~mod_mpi module~mod_calc_atomic_properties->module~mod_precision module~mod_calc_atomic_properties->module~mod_throw module~mod_calc_atomic_properties->module~mod_timer module~mod_calc_atomic_properties->module~mod_abstract_property_model module~mod_calc_atomic_properties->module~mod_feature_calculator module~mod_calc_atomic_properties->module~mod_periodic_table module~mod_forward_batched mod_forward_batched module~mod_calc_atomic_properties->module~mod_forward_batched module~mod_set_integer mod_set_integer module~mod_calc_atomic_properties->module~mod_set_integer module~mod_calc_screening->module~mod_feature_map_neighborlist module~mod_calc_screening->module~mod_precision module~mod_calc_screening->module~mod_structures module~mod_calc_screening->module~mod_constants module~mod_constants->iso_c_binding module~mod_constants->module~mod_precision module~mod_cutoff_function_cosine->module~mod_precision module~mod_cutoff_function_cosine->module~mod_abstract_cutoff_function module~mod_cutoff_function_cosine->module~mod_constants module~mod_cutoff_function_hard->module~mod_precision module~mod_cutoff_function_hard->module~mod_abstract_cutoff_function module~mod_cutoff_function_hypertangent->module~mod_precision module~mod_cutoff_function_hypertangent->module~mod_abstract_cutoff_function module~mod_cutoff_function_hypertangent_approx->module~mod_precision module~mod_cutoff_function_hypertangent_approx->module~mod_abstract_cutoff_function module~mod_cutoff_function_null->module~mod_precision module~mod_cutoff_function_null->module~mod_throw module~mod_cutoff_function_null->module~mod_abstract_cutoff_function module~mod_cutoff_function_polynomial->module~mod_precision module~mod_cutoff_function_polynomial->module~mod_abstract_cutoff_function module~mod_fastmath mod_fastmath module~mod_cutoff_function_polynomial->module~mod_fastmath module~mod_cutoff_function_vdw->module~mod_precision module~mod_cutoff_function_vdw->module~mod_abstract_cutoff_function module~mod_ee4g_feature_calculator->module~mod_feature_map_neighborlist module~mod_ee4g_feature_calculator->module~mod_precision module~mod_ee4g_feature_calculator->module~mod_structures module~mod_ee4g_feature_calculator->module~mod_throw module~mod_ee4g_feature_calculator->module~mod_constants module~mod_ee4g_feature_calculator->module~mod_inputnn module~mod_ee4g_feature_calculator->module~mod_io module~mod_ee4g_feature_calculator->module~mod_path module~mod_ee4g_feature_calculator->module~mod_periodic_table module~mod_ee4g_feature_calculator->module~mod_settings module~mod_ee4g_feature_calculator->module~mod_sort module~mod_global_feature_calculator mod_global_feature_calculator module~mod_ee4g_feature_calculator->module~mod_global_feature_calculator module~mod_outer_product mod_outer_product module~mod_ee4g_feature_calculator->module~mod_outer_product module~mod_enforce_reading->module~mod_abstract_property_model module~mod_enforce_reading->module~mod_feature_calculator module~mod_enforce_reading->module~mod_settings module~mod_enforce_reading->module~mod_global_feature_calculator module~mod_global_warning mod_global_warning module~mod_enforce_reading->module~mod_global_warning module~mod_evaluate_4g_single_structure->module~mod_feature_map_neighborlist module~mod_evaluate_4g_single_structure->module~mod_mpi module~mod_evaluate_4g_single_structure->module~mod_precision module~mod_evaluate_4g_single_structure->module~mod_structures module~mod_evaluate_4g_single_structure->module~mod_throw module~mod_evaluate_4g_single_structure->module~mod_timer module~mod_evaluate_4g_single_structure->module~mod_abstract_charge_equilibration module~mod_evaluate_4g_single_structure->module~mod_ee4g_feature_calculator module~mod_evaluate_4g_single_structure->module~mod_feature_calculator module~mod_evaluate_4g_single_structure->module~mod_optional_args module~mod_evaluate_4g_single_structure->module~mod_periodic_table module~mod_evaluate_4g_single_structure->module~mod_structures_helper module~mod_chain_features mod_chain_features module~mod_evaluate_4g_single_structure->module~mod_chain_features module~mod_evaluate_electrostatics_3g_single_structure->module~mod_feature_map_neighborlist module~mod_evaluate_electrostatics_3g_single_structure->module~mod_mpi module~mod_evaluate_electrostatics_3g_single_structure->module~mod_precision module~mod_evaluate_electrostatics_3g_single_structure->module~mod_throw module~mod_evaluate_electrostatics_3g_single_structure->module~mod_timer module~mod_evaluate_electrostatics_3g_single_structure->module~mod_abstract_electrostatics module~mod_evaluate_electrostatics_3g_single_structure->module~mod_feature_calculator module~mod_evaluate_electrostatics_3g_single_structure->module~mod_chain_features module~mod_extrapolation_warning->iso_c_binding module~mod_extrapolation_warning->module~mod_precision module~mod_extrapolation_warning->module~mod_throw module~mod_extrapolation_warning->module~mod_periodic_table module~mod_abstract_warning mod_abstract_warning module~mod_extrapolation_warning->module~mod_abstract_warning module~mod_feature_calculator->module~mod_cutoff_function module~mod_feature_calculator->module~mod_feature_map_neighborlist module~mod_feature_calculator->module~mod_mpi module~mod_feature_calculator->module~mod_precision module~mod_feature_calculator->module~mod_structures module~mod_feature_calculator->module~mod_throw module~mod_feature_calculator->module~mod_timer module~mod_feature_calculator->module~mod_array_helpers module~mod_feature_calculator->module~mod_extrapolation_warning module~mod_feature_calculator->module~mod_io module~mod_feature_calculator->module~mod_optional_args module~mod_feature_calculator->module~mod_path module~mod_feature_calculator->module~mod_periodic_table module~mod_feature_calculator->module~mod_settings module~mod_angular_symmetry_function_3 mod_angular_symmetry_function_3 module~mod_feature_calculator->module~mod_angular_symmetry_function_3 module~mod_angular_symmetry_function_8 mod_angular_symmetry_function_8 module~mod_feature_calculator->module~mod_angular_symmetry_function_8 module~mod_angular_symmetry_function_9 mod_angular_symmetry_function_9 module~mod_feature_calculator->module~mod_angular_symmetry_function_9 module~mod_atomic_descriptor mod_atomic_descriptor module~mod_feature_calculator->module~mod_atomic_descriptor module~mod_data_container mod_data_container module~mod_feature_calculator->module~mod_data_container module~mod_element mod_element module~mod_feature_calculator->module~mod_element module~mod_feature_map mod_feature_map module~mod_feature_calculator->module~mod_feature_map module~mod_overlap_matrix mod_overlap_matrix module~mod_feature_calculator->module~mod_overlap_matrix module~mod_radial_symmetry_function_1 mod_radial_symmetry_function_1 module~mod_feature_calculator->module~mod_radial_symmetry_function_1 module~mod_radial_symmetry_function_2 mod_radial_symmetry_function_2 module~mod_feature_calculator->module~mod_radial_symmetry_function_2 module~mod_feature_calculator->module~mod_set_integer module~mod_feature_calculator_statistics->module~mod_feature_map_neighborlist module~mod_feature_calculator_statistics->module~mod_mpi module~mod_feature_calculator_statistics->module~mod_structures module~mod_feature_calculator_statistics->module~mod_feature_calculator module~mod_feature_calculator_statistics->module~mod_path module~mod_feature_calculator_statistics->module~mod_settings module~mod_dubious_feature_map_handler mod_dubious_feature_map_handler module~mod_feature_calculator_statistics->module~mod_dubious_feature_map_handler module~mod_scalingdata mod_scalingdata module~mod_feature_calculator_statistics->module~mod_scalingdata module~mod_free->module~mod_precision module~mod_get_max_num_output_properties->module~mod_mpi module~mod_get_max_num_output_properties->module~mod_abstract_property_model module~mod_global_feature_statistics->module~mod_precision module~mod_global_feature_statistics->module~mod_throw module~mod_global_feature_statistics->module~mod_free module~mod_global_feature_statistics->module~mod_io module~mod_global_feature_statistics->module~mod_periodic_table module~mod_statistics_container mod_statistics_container module~mod_global_feature_statistics->module~mod_statistics_container module~mod_statisticsfile mod_statisticsfile module~mod_global_feature_statistics->module~mod_statisticsfile module~mod_global_features_helper->module~mod_precision module~mod_global_features_helper->module~mod_structures module~mod_global_features_helper->module~mod_extrapolation_warning module~mod_global_features_helper->module~mod_feature_calculator module~mod_global_features_helper->module~mod_global_feature_statistics module~mod_global_features_helper->module~mod_global_feature_calculator module~mod_hirshfeld_vdw->module~mod_feature_map_neighborlist module~mod_hirshfeld_vdw->module~mod_mpi module~mod_hirshfeld_vdw->module~mod_precision module~mod_hirshfeld_vdw->module~mod_throw module~mod_hirshfeld_vdw->module~mod_io module~mod_hirshfeld_vdw->module~mod_periodic_table module~mod_initialize->module~mod_cutoff_function module~mod_initialize->module~mod_mpi module~mod_initialize->module~mod_throw 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_ee4g_feature_calculator module~mod_initialize->module~mod_feature_calculator module~mod_initialize->module~mod_hirshfeld_vdw module~mod_initialize->module~mod_inputnn module~mod_initialize->module~mod_io module~mod_initialize->module~mod_path module~mod_initialize->module~mod_periodic_table module~mod_initialize->module~mod_qeq_feature_calculator module~mod_initialize->module~mod_settings module~mod_initialize->module~mod_two_body module~mod_abstract_property_list mod_abstract_property_list module~mod_initialize->module~mod_abstract_property_list module~mod_abstractoptimizer mod_abstractoptimizer module~mod_initialize->module~mod_abstractoptimizer module~mod_committee_helper mod_committee_helper module~mod_initialize->module~mod_committee_helper module~mod_dataset_storage mod_dataset_storage module~mod_initialize->module~mod_dataset_storage module~mod_direct_charge_equilibration mod_direct_charge_equilibration module~mod_initialize->module~mod_direct_charge_equilibration module~mod_dynamic_int_array mod_dynamic_int_array module~mod_initialize->module~mod_dynamic_int_array module~mod_initialize->module~mod_element 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_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_lossfunctions mod_lossfunctions 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_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_set_integer module~mod_string mod_string module~mod_initialize->module~mod_string module~mod_write_headers mod_write_headers module~mod_initialize->module~mod_write_headers module~mod_inputnn->module~mod_mpi module~mod_inputnn->module~mod_throw module~mod_inputnn->module~mod_io module~mod_abstract_broadcast_file mod_abstract_broadcast_file module~mod_inputnn->module~mod_abstract_broadcast_file module~mod_io->module~mod_precision module~mod_io->iso_fortran_env module~mod_io->module~mod_optional_args module~mod_linalg->module~mod_precision module~mod_linalg->module~mod_throw module~mod_linalg->module~mod_settings module~cublas_wrapper cublas_wrapper module~mod_linalg->module~cublas_wrapper module~mod_neighborlist->module~mod_mpi module~mod_neighborlist->module~mod_precision module~mod_neighborlist->module~mod_structures module~mod_neighborlist->module~mod_throw module~mod_neighborlist->module~mod_io module~mod_neighborlist->module~mod_settings module~mod_dynamic_double_array mod_dynamic_double_array module~mod_neighborlist->module~mod_dynamic_double_array module~mod_neighborlist->module~mod_dynamic_int_array module~mod_neighbor_grid mod_neighbor_grid module~mod_neighborlist->module~mod_neighbor_grid module~mod_neighborlist_helper mod_neighborlist_helper module~mod_neighborlist->module~mod_neighborlist_helper module~mod_path->module~mod_io module~mod_periodic_table->module~mod_precision module~mod_periodic_table->module~mod_throw module~mod_periodic_table->module~mod_array_helpers module~mod_periodic_table->module~mod_constants module~mod_periodic_table->module~mod_io module~mod_post_processing_2g_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_2g_single_structure->module~mod_mpi module~mod_post_processing_2g_single_structure->module~mod_precision module~mod_post_processing_2g_single_structure->module~mod_structures module~mod_post_processing_2g_single_structure->module~mod_timer module~mod_post_processing_2g_single_structure->module~mod_feature_calculator module~mod_post_processing_2g_single_structure->module~mod_periodic_table module~mod_post_processing_2g_single_structure->module~mod_chain_features module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_mpi module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_precision module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_feature_calculator 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_qeq_feature_calculator->module~mod_precision module~mod_qeq_feature_calculator->module~mod_structures module~mod_qeq_feature_calculator->module~mod_throw module~mod_qeq_feature_calculator->module~mod_inputnn module~mod_qeq_feature_calculator->module~mod_io module~mod_qeq_feature_calculator->module~mod_path module~mod_qeq_feature_calculator->module~mod_settings module~mod_qeq_feature_calculator->module~mod_global_feature_calculator module~mod_training_charge_equilibration mod_training_charge_equilibration module~mod_qeq_feature_calculator->module~mod_training_charge_equilibration module~mod_settings->module~mod_precision module~mod_settings->module~mod_throw module~mod_settings->module~mod_constants module~mod_settings->module~mod_io module~mod_settings->module~mod_periodic_table module~mod_cpu_vendor mod_cpu_vendor module~mod_settings->module~mod_cpu_vendor module~mod_sort->module~mod_precision module~mod_structures_helper->module~mod_precision module~mod_structures_helper->module~mod_linalg module~mod_two_body->module~mod_cutoff_function module~mod_two_body->module~mod_feature_map_neighborlist module~mod_two_body->module~mod_precision module~mod_two_body->module~mod_structures module~mod_two_body->module~mod_throw module~mod_two_body->module~mod_io module~mod_two_body->module~mod_periodic_table module~mod_two_body->module~mod_settings module~mod_dataloader_file mod_dataloader_file module~mod_two_body->module~mod_dataloader_file module~mod_two_body->module~mod_dataset_storage module~cublas_wrapper->iso_c_binding module~cublas_wrapper->module~mod_settings module~mod_abstract_broadcast_file->module~mod_mpi module~mod_abstract_broadcast_file->module~mod_throw module~mod_abstract_broadcast_file->module~mod_io module~mod_genericfile mod_genericfile module~mod_abstract_broadcast_file->module~mod_genericfile module~mod_sanitize mod_sanitize module~mod_abstract_broadcast_file->module~mod_sanitize module~mod_abstract_property_list->module~mod_mpi module~mod_abstract_property_list->module~mod_throw module~mod_abstract_property_list->module~mod_optional_args module~mod_abstract_property_list->module~mod_dynamic_int_array module~mod_abstract_property_list->module~mod_string module~mod_dynamic_int_array_2d mod_dynamic_int_array_2d module~mod_abstract_property_list->module~mod_dynamic_int_array_2d module~mod_dynamic_string_array mod_dynamic_string_array module~mod_abstract_property_list->module~mod_dynamic_string_array module~mod_abstractoptimizer->module~mod_mpi module~mod_abstractoptimizer->module~mod_precision module~mod_abstractoptimizer->module~mod_throw module~mod_abstractoptimizer->module~mod_io module~mod_abstractoptimizer->module~mod_settings module~mod_abstractoptimizer->module~mod_global_warning module~mod_gradient_clipping mod_gradient_clipping module~mod_abstractoptimizer->module~mod_gradient_clipping module~mod_loss_abstract mod_loss_abstract module~mod_abstractoptimizer->module~mod_loss_abstract module~mod_nan_check mod_nan_check module~mod_abstractoptimizer->module~mod_nan_check module~mod_angular_symmetry_function_3->module~mod_cutoff_function module~mod_angular_symmetry_function_3->module~mod_feature_map_neighborlist module~mod_angular_symmetry_function_3->module~mod_precision 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_constants module~mod_angular_symmetry_function_3->module~mod_periodic_table module~mod_angular_symmetry_function_3->module~mod_fastmath module~mod_angular_symmetry_function_3->module~mod_feature_map module~mod_abstract_angular_symmetry_function mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_3->module~mod_abstract_angular_symmetry_function module~mod_abstract_symmetry_function mod_abstract_symmetry_function module~mod_angular_symmetry_function_3->module~mod_abstract_symmetry_function module~mod_hash mod_hash module~mod_angular_symmetry_function_3->module~mod_hash module~mod_angular_symmetry_function_8->module~mod_cutoff_function module~mod_angular_symmetry_function_8->module~mod_feature_map_neighborlist module~mod_angular_symmetry_function_8->module~mod_precision 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_constants module~mod_angular_symmetry_function_8->module~mod_periodic_table module~mod_angular_symmetry_function_8->module~mod_feature_map 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_hash module~mod_angular_symmetry_function_9->module~mod_cutoff_function module~mod_angular_symmetry_function_9->module~mod_feature_map_neighborlist module~mod_angular_symmetry_function_9->module~mod_precision 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_constants module~mod_angular_symmetry_function_9->module~mod_periodic_table module~mod_angular_symmetry_function_9->module~mod_fastmath module~mod_angular_symmetry_function_9->module~mod_feature_map 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_hash module~mod_atomic_descriptor->module~mod_precision module~mod_atomic_descriptor->module~mod_structures module~mod_atomic_descriptor->module~mod_element module~mod_chain_features->module~mod_feature_map_neighborlist module~mod_chain_features->module~mod_precision module~mod_chain_features->module~mod_feature_calculator module~mod_committee_helper->module~mod_io module~mod_committee_helper->module~mod_settings module~mod_cpu_vendor->iso_c_binding module~mod_data_container->module~mod_precision module~mod_data_container->module~mod_throw module~mod_data_container->module~mod_io module~mod_dataloader_file->module~mod_cutoff_function module~mod_dataloader_file->module~mod_feature_map_neighborlist module~mod_dataloader_file->module~mod_mpi module~mod_dataloader_file->module~mod_precision module~mod_dataloader_file->module~mod_structures module~mod_dataloader_file->module~mod_throw module~mod_dataloader_file->module~mod_feature_calculator module~mod_dataloader_file->module~mod_io module~mod_dataloader_file->module~mod_optional_args module~mod_dataloader_file->module~mod_periodic_table module~mod_abstract_structure_data_file mod_abstract_structure_data_file module~mod_dataloader_file->module~mod_abstract_structure_data_file module~mod_databatcher mod_databatcher module~mod_dataloader_file->module~mod_databatcher 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_dataset_storage->module~mod_mpi module~mod_dataset_storage->module~mod_sort mod_property_list mod_property_list module~mod_dataset_storage->mod_property_list module~mod_storage_container mod_storage_container module~mod_dataset_storage->module~mod_storage_container module~mod_direct_charge_equilibration->module~mod_precision 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_dubious_feature_map_handler->module~mod_precision module~mod_dubious_feature_map_handler->module~mod_throw module~mod_dubious_feature_map_handler->module~mod_io module~mod_dubious_feature_map_handler->module~mod_dynamic_double_array module~mod_dubious_feature_map_handler->module~mod_dynamic_int_array module~mod_decorations mod_decorations module~mod_dubious_feature_map_handler->module~mod_decorations module~mod_dynamic_line_array mod_dynamic_line_array module~mod_dubious_feature_map_handler->module~mod_dynamic_line_array module~mod_dynamic_double_array->module~mod_precision module~mod_dynamic_double_array->module~mod_throw module~mod_element->module~mod_cutoff_function module~mod_element->module~mod_mpi module~mod_element->module~mod_precision module~mod_element->module~mod_throw module~mod_element->module~mod_constants module~mod_element->module~mod_io module~mod_element->module~mod_optional_args module~mod_element->module~mod_periodic_table module~mod_element->module~mod_angular_symmetry_function_3 module~mod_element->module~mod_angular_symmetry_function_9 module~mod_element->module~mod_dubious_feature_map_handler module~mod_element->module~mod_feature_map module~mod_element->module~mod_radial_symmetry_function_2 module~mod_element->module~mod_set_integer module~mod_arrays_init mod_arrays_init module~mod_element->module~mod_arrays_init module~mod_element->module~mod_decorations module~mod_element->module~mod_hash module~mod_set_character mod_set_character module~mod_element->module~mod_set_character module~mod_elemental_property_model->module~mod_precision 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_array_helpers module~mod_elemental_property_model->module~mod_io module~mod_elemental_property_model->module~mod_periodic_table module~mod_elemental_property_model->module~mod_initialize_array module~mod_elemental_property_model->module~mod_random module~mod_activationfunctions mod_activationfunctions module~mod_elemental_property_model->module~mod_activationfunctions module~mod_elemental_property_model->module~mod_decorations module~mod_ewald_summation->module~mod_precision module~mod_ewald_summation->module~mod_abstract_electrostatics module~mod_ewald_summation->module~mod_constants module~mod_ewald_summation->module~mod_linalg module~mod_ewald_summation->module~mod_neighbor_grid module~mod_ewald_summation->module~mod_neighborlist_helper module~mod_ewald_summation->module~mod_outer_product module~mod_ewald_summation->module~mod_pair_electrostatics module~mod_fastmath->module~mod_precision module~mod_feature_map->module~mod_cutoff_function module~mod_feature_map->module~mod_feature_map_neighborlist module~mod_feature_map->module~mod_precision module~mod_feature_map->module~mod_structures module~mod_feature_map->module~mod_throw module~mod_feature_map->module~mod_io module~mod_feature_map->module~mod_hash module~mod_feature_map->module~mod_sanitize module~mod_forward_batched->module~mod_mpi module~mod_forward_batched->module~mod_precision 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_batched->module~mod_databatcher module~mod_global_feature_calculator->module~mod_precision module~mod_global_feature_calculator->module~mod_structures module~mod_global_feature_calculator->module~mod_throw module~mod_global_feature_calculator->module~mod_free module~mod_global_feature_calculator->module~mod_global_feature_statistics module~mod_global_feature_calculator->module~mod_io module~mod_global_feature_calculator->module~mod_optional_args module~mod_global_feature_calculator->module~mod_periodic_table module~mod_global_feature_calculator->module~mod_data_container module~mod_global_feature_calculator->module~mod_statistics_container module~mod_global_feature_calculator->module~mod_training_charge_equilibration module~mod_global_atomic_descriptor mod_global_atomic_descriptor module~mod_global_feature_calculator->module~mod_global_atomic_descriptor module~mod_global_warning->module~mod_throw module~mod_global_warning->module~mod_io module~mod_global_warning->module~mod_abstract_warning module~mod_hdnn->module~mod_precision 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_io module~mod_hdnn->module~mod_periodic_table module~mod_hdnn->module~mod_settings module~mod_hdnn->module~mod_global_warning module~mod_hdnn->module~mod_initialize_array module~mod_hdnn->module~mod_random module~mod_hdnn->module~mod_decorations module~mod_neural_network mod_neural_network module~mod_hdnn->module~mod_neural_network module~mod_initialize_array->module~mod_mpi module~mod_initialize_array->module~mod_precision module~mod_initialize_array->module~mod_throw module~mod_initialize_array->module~mod_io module~mod_initialize_array->module~mod_random module~mod_parameter_file mod_parameter_file module~mod_initialize_array->module~mod_parameter_file module~mod_iterative_charge_equilibration_cg->module~mod_precision module~mod_abstract_iterative_charge_equilibration mod_abstract_iterative_charge_equilibration module~mod_iterative_charge_equilibration_cg->module~mod_abstract_iterative_charge_equilibration module~mod_iterative_charge_equilibration_sqnm->module~mod_precision 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_lossfunctions->module~mod_throw module~mod_lossfunctions->module~mod_io module~mod_lossfunctions->module~mod_loss_abstract module~mod_loss_mae mod_loss_mae module~mod_lossfunctions->module~mod_loss_mae module~mod_loss_mse mod_loss_mse module~mod_lossfunctions->module~mod_loss_mse module~mod_loss_mse_torch mod_loss_mse_torch module~mod_lossfunctions->module~mod_loss_mse_torch module~mod_loss_rmse mod_loss_rmse module~mod_lossfunctions->module~mod_loss_rmse module~mod_neighbor_grid->module~mod_mpi module~mod_neighbor_grid->module~mod_precision module~mod_neighbor_grid->module~mod_structures_helper module~mod_neighbor_grid->module~mod_dynamic_int_array module~mod_neighbor_grid->module~mod_neighborlist_helper module~mod_neighborlist_helper->module~mod_mpi module~mod_neighborlist_helper->module~mod_precision module~mod_neighborlist_helper->module~mod_linalg module~mod_optimizers->module~mod_throw module~mod_optimizers->module~mod_io module~mod_optimizers->module~mod_abstractoptimizer module~mod_adam mod_adam module~mod_optimizers->module~mod_adam module~mod_gradient_descent mod_gradient_descent module~mod_optimizers->module~mod_gradient_descent module~mod_kalman_filter mod_kalman_filter module~mod_optimizers->module~mod_kalman_filter module~mod_kalman_filter_std mod_kalman_filter_std module~mod_optimizers->module~mod_kalman_filter_std module~mod_nada_opt mod_nada_opt 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_outer_product->module~mod_precision module~mod_outer_product->module~mod_linalg module~mod_overlap_matrix->module~mod_cutoff_function module~mod_overlap_matrix->module~mod_feature_map_neighborlist module~mod_overlap_matrix->module~mod_precision module~mod_overlap_matrix->module~mod_structures module~mod_overlap_matrix->module~mod_feature_map module~mod_pair_electrostatics->module~mod_precision module~mod_pair_electrostatics->module~mod_throw module~mod_pair_electrostatics->module~mod_abstract_electrostatics module~mod_pair_electrostatics->module~mod_constants module~mod_pppm->module~mod_precision module~mod_pppm->module~mod_throw module~mod_pppm->module~mod_abstract_electrostatics module~mod_pppm->module~mod_linalg module~mod_pppm->module~mod_ewald_summation module~mod_pppm->module~mod_neighbor_grid module~mod_pppm->module~mod_outer_product module~mod_pppm->module~mod_pair_electrostatics module~mod_pppm->module~mod_pw module~mod_pw->module~mod_precision module~mod_pw->module~mod_throw module~mod_pw->module~mod_abstract_electrostatics module~mod_fft_potential mod_fft_potential module~mod_pw->module~mod_fft_potential module~mod_radial_symmetry_function_1->module~mod_cutoff_function module~mod_radial_symmetry_function_1->module~mod_feature_map_neighborlist module~mod_radial_symmetry_function_1->module~mod_precision 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_io module~mod_radial_symmetry_function_1->module~mod_periodic_table module~mod_radial_symmetry_function_1->module~mod_feature_map module~mod_abstract_radial_symmetry_function mod_abstract_radial_symmetry_function module~mod_radial_symmetry_function_1->module~mod_abstract_radial_symmetry_function module~mod_radial_symmetry_function_1->module~mod_hash module~mod_radial_symmetry_function_2->module~mod_cutoff_function module~mod_radial_symmetry_function_2->module~mod_feature_map_neighborlist module~mod_radial_symmetry_function_2->module~mod_precision 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_periodic_table module~mod_radial_symmetry_function_2->module~mod_feature_map 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_hash module~mod_random->module~mod_precision module~mod_random->module~mod_constants module~mod_scalingdata->module~mod_mpi module~mod_scalingdata->module~mod_precision module~mod_scalingdata->module~mod_throw module~mod_scalingdata->module~mod_feature_calculator module~mod_scalingdata->module~mod_io module~mod_scalingdata->module~mod_periodic_table module~mod_scalingdata->module~mod_abstract_broadcast_file module~mod_scalingdata->module~mod_element module~mod_set_integer->module~mod_throw module~mod_statistics_container->module~mod_mpi module~mod_statistics_container->module~mod_precision module~mod_statistics_container->module~mod_throw module~mod_statistics_container->module~mod_constants module~mod_statistics_container->module~mod_io module~mod_statistics_container->module~mod_periodic_table module~mod_table mod_table module~mod_statistics_container->module~mod_table module~mod_statisticsfile->module~mod_mpi module~mod_statisticsfile->module~mod_abstract_broadcast_file module~mod_statisticsfile->module~mod_statistics_container module~mod_string->module~mod_precision module~mod_training_charge_equilibration->module~mod_precision module~mod_training_charge_equilibration->module~mod_structures module~mod_training_charge_equilibration->module~mod_abstract_electrostatics module~mod_training_charge_equilibration->module~mod_linalg module~mod_training_charge_equilibration->module~mod_optional_args 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_pair_electrostatics module~mod_cross_matrix mod_cross_matrix module~mod_training_charge_equilibration->module~mod_cross_matrix module~mod_write_headers->module~mod_mpi module~mod_write_headers->module~mod_throw module~mod_write_headers->module~mod_timer module~mod_write_headers->module~mod_abstract_property_model module~mod_write_headers->module~mod_io module~mod_write_headers->module~mod_settings module~mod_write_headers->module~mod_abstractoptimizer module~mod_write_headers->module~mod_decorations module~mod_git_info mod_git_info module~mod_write_headers->module~mod_git_info module~mod_version mod_version module~mod_write_headers->module~mod_version module~mod_abstract_angular_symmetry_function->module~mod_feature_map_neighborlist module~mod_abstract_angular_symmetry_function->module~mod_precision module~mod_abstract_angular_symmetry_function->module~mod_structures module~mod_abstract_angular_symmetry_function->module~mod_periodic_table module~mod_abstract_angular_symmetry_function->module~mod_abstract_symmetry_function module~mod_abstract_iterative_charge_equilibration->module~mod_precision 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_io module~mod_abstract_iterative_charge_equilibration->module~mod_pair_electrostatics module~mod_abstract_radial_symmetry_function->module~mod_feature_map_neighborlist module~mod_abstract_radial_symmetry_function->module~mod_precision module~mod_abstract_radial_symmetry_function->module~mod_structures module~mod_abstract_radial_symmetry_function->module~mod_abstract_symmetry_function module~mod_abstract_structure_data_file->module~mod_mpi module~mod_abstract_structure_data_file->module~mod_structures module~mod_abstract_structure_data_file->module~mod_periodic_table module~mod_abstract_structure_data_file->module~mod_dataset_storage module~mod_abstract_structure_data_file->module~mod_genericfile module~mod_abstract_symmetry_function->module~mod_feature_map_neighborlist module~mod_abstract_symmetry_function->module~mod_precision module~mod_abstract_symmetry_function->module~mod_structures module~mod_abstract_symmetry_function->module~mod_throw module~mod_abstract_symmetry_function->module~mod_io module~mod_abstract_symmetry_function->module~mod_feature_map module~mod_electric_field_prefactor mod_electric_field_prefactor module~mod_abstract_symmetry_function->module~mod_electric_field_prefactor module~mod_spin_prefactor mod_spin_prefactor module~mod_abstract_symmetry_function->module~mod_spin_prefactor module~mod_activationfunctions->module~mod_throw module~mod_activationfunction_abstract mod_activationfunction_abstract module~mod_activationfunctions->module~mod_activationfunction_abstract module~mod_activationfunction_linear mod_activationfunction_linear module~mod_activationfunctions->module~mod_activationfunction_linear module~mod_activationfunction_relu mod_activationfunction_relu module~mod_activationfunctions->module~mod_activationfunction_relu module~mod_activationfunction_sigmoid mod_activationfunction_sigmoid module~mod_activationfunctions->module~mod_activationfunction_sigmoid module~mod_activationfunction_softplus mod_activationfunction_softplus module~mod_activationfunctions->module~mod_activationfunction_softplus module~mod_activationfunction_square mod_activationfunction_square module~mod_activationfunctions->module~mod_activationfunction_square module~mod_activationfunction_stanh mod_activationfunction_stanh module~mod_activationfunctions->module~mod_activationfunction_stanh module~mod_activationfunction_tanh mod_activationfunction_tanh module~mod_activationfunctions->module~mod_activationfunction_tanh module~mod_adam->module~mod_precision module~mod_adam->module~mod_throw module~mod_adam->module~mod_io module~mod_adam->module~mod_abstractoptimizer module~mod_adam->module~mod_lossfunctions module~mod_adam->module~mod_decorations module~mod_adam->module~mod_loss_mse module~mod_learning_rate mod_learning_rate module~mod_adam->module~mod_learning_rate module~mod_arrays_init->module~mod_precision module~mod_cross_matrix->module~mod_precision module~mod_cross_matrix->module~mod_linalg module~mod_databatcher->module~mod_mpi module~mod_databatcher->module~mod_precision module~mod_databatcher->module~mod_throw module~mod_databatcher->module~mod_array_helpers module~mod_databatcher->module~mod_random module~mod_decorations->module~mod_precision module~mod_decorations->module~mod_throw module~mod_decorations->module~mod_io module~mod_dynamic_int_array_2d->module~mod_mpi module~mod_dynamic_string_array->module~mod_string module~mod_fft_potential->iso_c_binding module~mod_fft_potential->module~mod_precision module~mod_fft_potential->module~mod_throw module~mod_fft_potential->module~mod_constants module~mod_fft_potential->module~mod_linalg module~mod_fft_potential->module~mod_structures_helper module~mod_fft_potential->module~mod_neighborlist_helper module~mod_fft mod_fft module~mod_fft_potential->module~mod_fft module~mod_genericfile->module~mod_mpi module~mod_genericfile->module~mod_throw module~mod_genericfile->module~mod_io module~mod_global_atomic_descriptor->module~mod_precision module~mod_global_atomic_descriptor->module~mod_optional_args module~mod_gradient_clipping->module~mod_precision module~mod_gradient_clipping->module~mod_settings module~mod_gradient_descent->module~mod_precision module~mod_gradient_descent->module~mod_throw module~mod_gradient_descent->module~mod_io module~mod_gradient_descent->module~mod_abstractoptimizer module~mod_gradient_descent->module~mod_lossfunctions module~mod_gradient_descent->module~mod_decorations module~mod_gradient_descent->module~mod_loss_mse module~mod_gradient_descent->module~mod_learning_rate module~mod_hash->module~mod_precision module~mod_hash->module~mod_io module~mod_hash->module~mod_periodic_table module~mod_kalman_filter->module~mod_mpi module~mod_kalman_filter->module~mod_precision module~mod_kalman_filter->module~mod_throw module~mod_kalman_filter->module~mod_io module~mod_kalman_filter->module~mod_abstractoptimizer module~mod_abstract_kalman_filter mod_abstract_kalman_filter module~mod_kalman_filter->module~mod_abstract_kalman_filter module~mod_kalman_filter_std->module~mod_mpi module~mod_kalman_filter_std->module~mod_precision module~mod_kalman_filter_std->module~mod_throw module~mod_kalman_filter_std->module~mod_io module~mod_kalman_filter_std->module~mod_abstractoptimizer module~mod_kalman_filter_std->module~mod_abstract_kalman_filter module~mod_parse_logical_keyword mod_parse_logical_keyword module~mod_kalman_filter_std->module~mod_parse_logical_keyword module~mod_loss_abstract->module~mod_mpi module~mod_loss_abstract->module~mod_precision module~mod_loss_mae->module~mod_precision module~mod_loss_mae->module~mod_loss_abstract module~mod_loss_mse->module~mod_precision module~mod_loss_mse->module~mod_loss_abstract module~mod_loss_mse_torch->module~mod_precision module~mod_loss_mse_torch->module~mod_loss_abstract module~mod_loss_rmse->module~mod_precision module~mod_loss_rmse->module~mod_loss_abstract module~mod_memory_estimation->module~mod_feature_map_neighborlist module~mod_memory_estimation->module~mod_mpi module~mod_memory_estimation->module~mod_precision module~mod_memory_estimation->module~mod_structures module~mod_memory_estimation->module~mod_throw module~mod_memory_estimation->module~mod_feature_calculator module~mod_memory_estimation->module~mod_io module~mod_memory_estimation->module~mod_periodic_table module~mod_memory_estimation->module~mod_settings module~mod_memory_estimation->module~mod_table module~mod_nada_opt->module~mod_precision module~mod_nada_opt->module~mod_throw module~mod_nada_opt->module~mod_io module~mod_nada_opt->module~mod_abstractoptimizer module~mod_nada_opt->module~mod_lossfunctions module~mod_nada_opt->module~mod_decorations module~mod_nada_opt->module~mod_loss_mse module~mod_nada_opt->module~mod_learning_rate module~mod_nan_check->module~mod_precision module~mod_nan_check->module~mod_throw module~mod_nan_check->ieee_arithmetic module~mod_nan_check->module~mod_io module~mod_neural_network->module~mod_precision module~mod_neural_network->module~mod_throw module~mod_neural_network->module~mod_io module~mod_neural_network->module~mod_optional_args module~mod_neural_network->module~mod_random 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_parameter_file->module~mod_precision module~mod_parameter_file->module~mod_throw module~mod_parameter_file->module~mod_io module~mod_parameter_file->module~mod_abstract_broadcast_file module~mod_parameter_file->module~mod_nan_check module~mod_sanitize->module~mod_throw module~mod_set_character->module~mod_throw module~mod_split_and_assign->module~mod_mpi module~mod_split_and_assign->module~mod_precision module~mod_split_and_assign->module~mod_throw module~mod_stochastic_gradient_descent->module~mod_precision module~mod_stochastic_gradient_descent->module~mod_throw module~mod_stochastic_gradient_descent->module~mod_io module~mod_stochastic_gradient_descent->module~mod_abstractoptimizer module~mod_stochastic_gradient_descent->module~mod_lossfunctions module~mod_stochastic_gradient_descent->module~mod_decorations module~mod_stochastic_gradient_descent->module~mod_loss_mse module~mod_stochastic_gradient_descent->module~mod_learning_rate module~mod_storage_container->module~mod_mpi module~mod_storage_container->module~mod_io module~mod_storage_container->module~mod_sort module~mod_storage_container->module~mod_abstract_property_list module~mod_storage_container->module~mod_dynamic_int_array module~mod_storage_container->module~mod_string module~mod_storage_container->mod_property_list module~mod_table->module~mod_precision module~mod_table->module~mod_throw module~mod_table->module~mod_io module~mod_table->module~mod_decorations module~sqnm->iso_c_binding module~sqnm->module~mod_precision module~sqnm->module~mod_linalg module~historylist historylist module~sqnm->module~historylist module~historylist->iso_c_binding module~mod_abstract_kalman_filter->module~mod_mpi module~mod_abstract_kalman_filter->module~mod_precision module~mod_abstract_kalman_filter->module~mod_throw module~mod_abstract_kalman_filter->module~mod_io module~mod_abstract_kalman_filter->module~mod_linalg module~mod_abstract_kalman_filter->module~mod_path module~mod_abstract_kalman_filter->module~mod_abstractoptimizer module~mod_abstract_kalman_filter->module~mod_data_container module~mod_abstract_kalman_filter->module~mod_lossfunctions module~mod_abstract_kalman_filter->module~mod_decorations module~mod_abstract_kalman_filter->module~mod_loss_mae module~mod_abstract_kalman_filter->module~mod_parse_logical_keyword module~mod_activationfunction_linear->module~mod_precision module~mod_activationfunction_linear->module~mod_activationfunction_abstract module~mod_activationfunction_relu->module~mod_precision module~mod_activationfunction_relu->module~mod_activationfunction_abstract module~mod_activationfunction_sigmoid->module~mod_precision module~mod_activationfunction_sigmoid->module~mod_activationfunction_abstract module~mod_activationfunction_softplus->module~mod_precision module~mod_activationfunction_softplus->module~mod_activationfunction_abstract module~mod_activationfunction_square->module~mod_precision module~mod_activationfunction_square->module~mod_activationfunction_abstract module~mod_activationfunction_stanh->module~mod_precision module~mod_activationfunction_stanh->module~mod_activationfunction_abstract module~mod_activationfunction_tanh->module~mod_precision module~mod_activationfunction_tanh->module~mod_activationfunction_abstract module~mod_electric_field_prefactor->module~mod_feature_map_neighborlist module~mod_electric_field_prefactor->module~mod_precision module~mod_electric_field_prefactor->module~mod_settings module~mod_fft->iso_c_binding fftw3 fftw3 module~mod_fft->fftw3 module~mod_dense_layer mod_dense_layer module~mod_layers->module~mod_dense_layer module~mod_dense_layer_with_single_activations mod_dense_layer_with_single_activations module~mod_layers->module~mod_dense_layer_with_single_activations module~mod_input_layer mod_input_layer module~mod_layers->module~mod_input_layer module~mod_input_layer_with_activations mod_input_layer_with_activations module~mod_layers->module~mod_input_layer_with_activations module~mod_learning_rate->module~mod_precision module~mod_learning_rate->module~mod_abstractoptimizer module~mod_parse_logical_keyword->module~mod_throw module~mod_parse_logical_keyword->module~mod_io module~mod_spin_prefactor->module~mod_feature_map_neighborlist module~mod_spin_prefactor->module~mod_precision module~mod_dense_layer->module~mod_precision module~mod_dense_layer->module~mod_throw module~mod_dense_layer->module~mod_constants module~mod_dense_layer->module~mod_io module~mod_dense_layer->module~mod_linalg module~mod_dense_layer->module~mod_optional_args module~mod_dense_layer->module~mod_global_warning module~mod_dense_layer->module~mod_initialize_array module~mod_dense_layer->module~mod_random module~mod_dense_layer->module~mod_activationfunctions module~mod_dense_layer->module~mod_decorations module~mod_dense_layer->module~mod_nan_check module~mod_dense_layer_with_single_activations->module~mod_precision module~mod_dense_layer_with_single_activations->module~mod_throw module~mod_dense_layer_with_single_activations->module~mod_io module~mod_dense_layer_with_single_activations->module~mod_linalg module~mod_dense_layer_with_single_activations->module~mod_global_warning 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_input_layer->module~mod_precision module~mod_input_layer->module~mod_throw module~mod_input_layer->module~mod_constants module~mod_input_layer->module~mod_io module~mod_input_layer->module~mod_decorations module~mod_input_layer_with_activations->module~mod_precision module~mod_input_layer_with_activations->module~mod_throw module~mod_input_layer_with_activations->module~mod_io module~mod_input_layer_with_activations->module~mod_global_warning 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_input_layer

Module Variables

  • API_VERSION : integer– Manually increment for each incompatible API change.
  • PRE : character

Procedures Summary

Name Type Description
make_structure_from_lammps Function Make RuNNer structure from LAMMPS data.
runner_lammps_api_version Function communiactes API version to catch incompatibilites on the LAMMPS side
runner_lammps_interface_init Subroutine Initialize the LAMMPS interface before starting a simulation. This should only be called once....
runner_lammps_interface_transfer_atoms_and_neighbor_lists Subroutine transfer of LAMMPS atom data and neighbor list to RuNNer
make_neighborlists_from_lammps Subroutine Converts LAMMPS neighbor list to RuNNer FeatureMapNeighborlist. If multiple RuNNer cutoff...

Procedure Details

function make_structure_from_lammps

function make_structure_from_lammps( &
    xyz, &
    atomic_numbers, &
    lattice, &
    num_atoms, &
    nlocal, &
    ilist, &
    cflength, &
    lperiodic &
)

Make RuNNer structure from LAMMPS data.

Arguments

  • xyz : real(DP) (dim: (3,num_atoms)) [in]– Cartesian positions from LAMMPS for local and ghost atoms.
  • atomic_numbers : integer (dim: (num_atoms)) [in]– Atomic numbers for all local and ghost atoms.
  • lattice : real(DP) (dim: (3,3)) [in]– Lattice vectors.
  • num_atoms : integer(CINT) [in]– Total number of atoms on this process (local + ghost).
  • nlocal : integer(CINT) [in]– Number of local atoms on this process (no ghost atoms).
  • ilist : integer(CINT) (dim: (nlocal)) [in]– Lammps neighborlist.
  • cflength : real(DP) [in]– Length unit conversion factor.
  • lperiodic : logical(CBOOL) [in]– If the structure is periodic or not.

Called By

proc~~make_structure_from_lammps~~CalledByGraph proc~make_structure_from_lammps mod_lammps_interface::make_structure_from_lammps proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists mod_lammps_interface::runner_lammps_interface_transfer_atoms_and_neighbor_lists proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists->proc~make_structure_from_lammps

function runner_lammps_api_version

function runner_lammps_api_version()

communiactes API version to catch incompatibilites on the LAMMPS side

subroutine runner_lammps_interface_init

subroutine runner_lammps_interface_init( &
    path, &
    npath, &
    cutoff, &
    cfenergy, &
    cflength, &
    nnp_generation, &
    num_committee_members, &
    l_hirshfeld_vdw, &
    l_two_body, &
    lcheck_extrap, &
    mpi_rank, &
    mpi_size &
)

Initialize the LAMMPS interface before starting a simulation.

This should only be called once. It defers the call to the RuNNer interface initialization and additionally forces the calculation of forces (which LAMMPS always requires).

Arguments

  • path : character(c_char) (dim: (npath)) [in]
  • npath : integer(CINT) [in]
  • cutoff : real(DP) [inout]
  • cfenergy : real(DP) [in]
  • cflength : real(DP) [in]
  • nnp_generation : integer(CINT) [out]
  • num_committee_members : integer(CINT) [out]
  • l_hirshfeld_vdw : logical(CBOOL) [out]
  • l_two_body : logical(CBOOL) [out]
  • lcheck_extrap : logical(CBOOL) [in]
  • mpi_rank : integer(CINT) [in]
  • mpi_size : integer(CINT) [in]

subroutine runner_lammps_interface_transfer_atoms_and_neighbor_lists

subroutine runner_lammps_interface_transfer_atoms_and_neighbor_lists( &
    nlocal, &
    nghost, &
    atomic_numbers, &
    inum, &
    sum_num_neigh, &
    ilist, &
    num_neigh, &
    first_neigh, &
    neigh, &
    lattice, &
    xyz, &
    lperiodic, &
    l_calculate_stress &
)

transfer of LAMMPS atom data and neighbor list to RuNNer

Arguments

  • nlocal : integer(CINT) [in]– number of local atoms in process
  • nghost : integer(CINT) [in]– number of ghost atoms in process
  • atomic_numbers : integer(CINT) (dim: (nlocal+nghost)) [in]– list of atomic numbers of all atoms
  • inum : integer(CINT) [in]– size of ilist, the list of local atoms (nlocal in most cases)
  • sum_num_neigh : integer(CINT) [in]– number of all neighbors
  • ilist : integer(CINT) (dim: (inum)) [in]– list of local atoms
  • num_neigh : integer(CINT) (dim: (inum)) [in]– number of neighbors of local atoms
  • first_neigh : integer(CINT) (dim: (inum)) [in]– index of first neighbor of atom
  • neigh : integer(CINT) (dim: (sum_num_neigh)) [in]– list of neighbors of local atoms (jlist)
  • lattice : real(DP) (dim: (3,3)) [in]– lattice parameters
  • xyz : real(DP) (dim: (3,(nlocal+nghost))) [in]– atomic positions (x)
  • lperiodic : logical(CBOOL) [in]– logical if structure is periodic
  • l_calculate_stress : logical(CBOOL) [in]– Whether the stress needs to be calculated. This can change between timesteps in LAMMPS.

subroutine make_neighborlists_from_lammps

subroutine make_neighborlists_from_lammps( &
    xyz, &
    num_atoms, &
    struct, &
    ilist, &
    inum, &
    neigh, &
    num_neigh, &
    sum_num_neigh, &
    first_neigh, &
    cutoff_functions, &
    num_fc, &
    cflength, &
    neighbor_lists, &
    nl_margin &
)

Converts LAMMPS neighbor list to RuNNer FeatureMapNeighborlist.

If multiple RuNNer cutoff functions are specified LAMMPS will still provide a single neighbor list corresponding to the maximum cutoff. The routine then creates multiple neighbor list in which only pairs up to the specified cutoff are included.

Arguments

  • xyz : real(DP) (dim: (3,num_atoms)) [in]– Cartesian coordinates of all local atoms from LAMMPS.
  • num_atoms : integer(CINT) [in]– The total number of atoms on this process (local + ghost)
  • struct : type(Structure) [in]– RuNNer structure object
  • ilist : integer(CINT) (dim: (inum)) [in]– list of local atoms
  • inum : integer(CINT) [in]– size of ilist, the list of local atoms (nlocal in most cases)
  • neigh : integer(CINT) (dim: (sum_num_neigh)) [in]– list of neighbors of local atoms (jlist)
  • num_neigh : integer(CINT) (dim: (inum)) [in]– number of neighbors of local atoms
  • sum_num_neigh : integer(CINT) [in]– number of all neighbors
  • first_neigh : integer(CINT) (dim: (inum)) [in]– index of first neighbor of atom
  • cutoff_functions : type(CutoffFunctionPtr) (dim: (num_fc)) [in]– pointers to cutoff functions
  • num_fc : integer(CINT) [in]– Number of cutoff functions. One neighbor list is built for each cutoff function.
  • cflength : real(DP) [in]– Length unit conversion factor.
  • neighbor_lists : type(FeatureMapNeighborList) (dim: (:)) [inout]
  • nl_margin : real(DP) [in]

Called By

proc~~make_neighborlists_from_lammps~~CalledByGraph proc~make_neighborlists_from_lammps mod_lammps_interface::make_neighborlists_from_lammps proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists mod_lammps_interface::runner_lammps_interface_transfer_atoms_and_neighbor_lists proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists->proc~make_neighborlists_from_lammps