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mod_memory_estimation

Lines: 162 | Visibility: private

Routines for the estimation of memory requirements and storage capacity. author: Alexander Knoll

Dependencies

Uses

module~~mod_memory_estimation~~UsesGraph module~mod_memory_estimation mod_memory_estimation module~mod_feature_calculator mod_feature_calculator module~mod_memory_estimation->module~mod_feature_calculator module~mod_feature_map_neighborlist mod_feature_map_neighborlist module~mod_memory_estimation->module~mod_feature_map_neighborlist module~mod_io mod_io module~mod_memory_estimation->module~mod_io module~mod_mpi mod_mpi module~mod_memory_estimation->module~mod_mpi module~mod_periodic_table mod_periodic_table module~mod_memory_estimation->module~mod_periodic_table module~mod_precision mod_precision module~mod_memory_estimation->module~mod_precision module~mod_settings mod_settings module~mod_memory_estimation->module~mod_settings module~mod_structures mod_structures module~mod_memory_estimation->module~mod_structures module~mod_table mod_table module~mod_memory_estimation->module~mod_table module~mod_throw mod_throw module~mod_memory_estimation->module~mod_throw module~mod_feature_calculator->module~mod_feature_map_neighborlist module~mod_feature_calculator->module~mod_io module~mod_feature_calculator->module~mod_mpi module~mod_feature_calculator->module~mod_periodic_table module~mod_feature_calculator->module~mod_precision module~mod_feature_calculator->module~mod_settings module~mod_feature_calculator->module~mod_structures module~mod_feature_calculator->module~mod_throw 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_array_helpers mod_array_helpers 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_cutoff_function mod_cutoff_function module~mod_feature_calculator->module~mod_cutoff_function 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_extrapolation_warning mod_extrapolation_warning module~mod_feature_calculator->module~mod_extrapolation_warning module~mod_feature_map mod_feature_map module~mod_feature_calculator->module~mod_feature_map module~mod_optional_args mod_optional_args module~mod_feature_calculator->module~mod_optional_args module~mod_overlap_matrix mod_overlap_matrix module~mod_feature_calculator->module~mod_overlap_matrix module~mod_path mod_path module~mod_feature_calculator->module~mod_path 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_set_integer mod_set_integer module~mod_feature_calculator->module~mod_set_integer module~mod_timer mod_timer module~mod_feature_calculator->module~mod_timer module~mod_feature_map_neighborlist->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_abstract_cutoff_function mod_abstract_cutoff_function 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_neighborlist mod_neighborlist module~mod_feature_map_neighborlist->module~mod_neighborlist module~mod_feature_map_neighborlist->module~mod_timer module~mod_io->module~mod_precision iso_fortran_env iso_fortran_env module~mod_io->iso_fortran_env module~mod_io->module~mod_optional_args module~mod_mpi->module~mod_precision mpi_f08 mpi_f08 module~mod_mpi->mpi_f08 module~mod_periodic_table->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 iso_c_binding iso_c_binding module~mod_precision->iso_c_binding module~mod_precision->iso_fortran_env module~mod_settings->module~mod_io module~mod_settings->module~mod_periodic_table module~mod_settings->module~mod_precision module~mod_settings->module~mod_throw module~mod_settings->module~mod_constants module~mod_cpu_vendor mod_cpu_vendor module~mod_settings->module~mod_cpu_vendor module~mod_structures->module~mod_mpi module~mod_structures->module~mod_periodic_table module~mod_structures->module~mod_precision module~mod_structures->module~mod_throw 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_helper mod_structures_helper module~mod_structures->module~mod_structures_helper module~mod_table->module~mod_io module~mod_table->module~mod_precision module~mod_table->module~mod_throw module~mod_decorations mod_decorations module~mod_table->module~mod_decorations module~mod_throw->module~mod_io module~mod_throw->module~mod_mpi module~mod_throw->module~mod_precision module~mod_throw->iso_c_binding module~mod_throw->iso_fortran_env module~mod_sort mod_sort module~mod_throw->module~mod_sort module~mod_abstract_cutoff_function->module~mod_precision module~mod_angular_symmetry_function_3->module~mod_feature_map_neighborlist module~mod_angular_symmetry_function_3->module~mod_periodic_table 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_cutoff_function 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_fastmath mod_fastmath module~mod_angular_symmetry_function_3->module~mod_fastmath module~mod_hash mod_hash 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_periodic_table 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_cutoff_function 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_feature_map_neighborlist module~mod_angular_symmetry_function_9->module~mod_periodic_table 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_cutoff_function 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_fastmath module~mod_angular_symmetry_function_9->module~mod_hash module~mod_array_helpers->module~mod_precision module~mod_array_helpers->module~mod_throw module~mod_atomic_descriptor->module~mod_precision module~mod_atomic_descriptor->module~mod_structures module~mod_atomic_descriptor->module~mod_element module~mod_constants->module~mod_precision module~mod_constants->iso_c_binding module~mod_cpu_vendor->iso_c_binding module~mod_cutoff_function->module~mod_io module~mod_cutoff_function->module~mod_precision module~mod_cutoff_function->module~mod_throw 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_data_container->module~mod_io module~mod_data_container->module~mod_precision module~mod_data_container->module~mod_throw module~mod_decorations->module~mod_io module~mod_decorations->module~mod_precision module~mod_decorations->module~mod_throw module~mod_element->module~mod_io module~mod_element->module~mod_mpi module~mod_element->module~mod_periodic_table module~mod_element->module~mod_precision module~mod_element->module~mod_throw module~mod_element->module~mod_angular_symmetry_function_3 module~mod_element->module~mod_angular_symmetry_function_9 module~mod_element->module~mod_constants module~mod_element->module~mod_cutoff_function module~mod_element->module~mod_decorations module~mod_element->module~mod_feature_map module~mod_element->module~mod_optional_args 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_dubious_feature_map_handler mod_dubious_feature_map_handler module~mod_element->module~mod_dubious_feature_map_handler module~mod_element->module~mod_hash module~mod_set_character mod_set_character module~mod_element->module~mod_set_character module~mod_extrapolation_warning->module~mod_periodic_table module~mod_extrapolation_warning->module~mod_precision module~mod_extrapolation_warning->module~mod_throw module~mod_extrapolation_warning->iso_c_binding module~mod_abstract_warning mod_abstract_warning module~mod_extrapolation_warning->module~mod_abstract_warning module~mod_feature_map->module~mod_feature_map_neighborlist module~mod_feature_map->module~mod_io 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_cutoff_function module~mod_feature_map->module~mod_hash module~mod_sanitize mod_sanitize module~mod_feature_map->module~mod_sanitize module~mod_linalg->module~mod_precision module~mod_linalg->module~mod_settings module~mod_linalg->module~mod_throw module~cublas_wrapper cublas_wrapper module~mod_linalg->module~cublas_wrapper module~mod_neighborlist->module~mod_io module~mod_neighborlist->module~mod_mpi module~mod_neighborlist->module~mod_precision module~mod_neighborlist->module~mod_settings 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_dynamic_int_array mod_dynamic_int_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_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_cutoff_function module~mod_overlap_matrix->module~mod_feature_map module~mod_path->module~mod_io module~mod_radial_symmetry_function_1->module~mod_feature_map_neighborlist 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_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_cutoff_function 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_feature_map_neighborlist module~mod_radial_symmetry_function_2->module~mod_periodic_table 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_cutoff_function 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_set_integer->module~mod_throw module~mod_sort->module~mod_precision module~mod_structures_helper->module~mod_precision module~mod_structures_helper->module~mod_linalg module~mod_timer->module~mod_io module~mod_timer->module~mod_precision module~mod_timer->module~mod_throw module~mod_timer->module~mod_optional_args ieee_arithmetic ieee_arithmetic module~mod_timer->ieee_arithmetic module~cublas_wrapper->module~mod_settings module~cublas_wrapper->iso_c_binding module~mod_abstract_angular_symmetry_function->module~mod_feature_map_neighborlist module~mod_abstract_angular_symmetry_function->module~mod_periodic_table 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_abstract_symmetry_function 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_symmetry_function->module~mod_feature_map_neighborlist module~mod_abstract_symmetry_function->module~mod_io 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_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_arrays_init->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_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_dubious_feature_map_handler->module~mod_io 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_decorations module~mod_dubious_feature_map_handler->module~mod_dynamic_double_array module~mod_dubious_feature_map_handler->module~mod_dynamic_int_array 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_fastmath->module~mod_precision module~mod_hash->module~mod_io module~mod_hash->module~mod_periodic_table module~mod_hash->module~mod_precision 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_sanitize->module~mod_throw module~mod_set_character->module~mod_throw 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_spin_prefactor->module~mod_feature_map_neighborlist module~mod_spin_prefactor->module~mod_precision

Used By

module~~mod_memory_estimation~~UsedByGraph module~mod_memory_estimation mod_memory_estimation module~mod_dataloader_file mod_dataloader_file module~mod_dataloader_file->module~mod_memory_estimation module~mod_precalc_nl_deriv_features_single_chunk mod_precalc_nl_deriv_features_single_chunk module~mod_precalc_nl_deriv_features_single_chunk->module~mod_memory_estimation module~mod_precalc_nl_deriv_features_single_chunk->module~mod_dataloader_file module~mod_calculate_coulomb_matrix mod_calculate_coulomb_matrix module~mod_calculate_coulomb_matrix->module~mod_dataloader_file module~mod_cost_calculator mod_cost_calculator module~mod_cost_calculator->module~mod_dataloader_file module~mod_write_outfiles_training mod_write_outfiles_training module~mod_cost_calculator->module~mod_write_outfiles_training module~mod_dataset_statistics mod_dataset_statistics module~mod_dataset_statistics->module~mod_dataloader_file module~mod_dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks module~mod_dataset_statistics_chi_all_chunks->module~mod_dataloader_file module~mod_dataset_statistics_chi_all_chunks->module~mod_dataset_statistics module~mod_feature_map_scaling_all_chunks mod_feature_map_scaling_all_chunks module~mod_feature_map_scaling_all_chunks->module~mod_dataloader_file module~mod_feature_map_scaling_all_chunks->module~mod_precalc_nl_deriv_features_single_chunk module~mod_output_files_and_cost mod_output_files_and_cost module~mod_output_files_and_cost->module~mod_dataloader_file module~mod_output_files_and_cost->module~mod_cost_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_4g_charges mod_output_files_and_cost_4g_charges module~mod_output_files_and_cost_4g_charges->module~mod_dataloader_file module~mod_output_files_and_cost_4g_charges->module~mod_cost_calculator 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_dataloader_file module~mod_output_files_and_cost_4g_short_range->module~mod_cost_calculator 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_precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks module~mod_precalc_coulomb_matrix_all_chunks->module~mod_dataloader_file module~mod_precompute_features_all_chunks mod_precompute_features_all_chunks module~mod_precompute_features_all_chunks->module~mod_dataloader_file module~mod_precompute_global_features_all_chunks mod_precompute_global_features_all_chunks module~mod_precompute_global_features_all_chunks->module~mod_dataloader_file 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_predict_all_chunks mod_predict_all_chunks module~mod_predict_all_chunks->module~mod_dataloader_file module~mod_two_body mod_two_body module~mod_predict_all_chunks->module~mod_two_body module~mod_predict_all_chunks->module~mod_predict_multiple_structures module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_dataloader_file module~mod_predict_mode mod_predict_mode module~mod_predict_mode->module~mod_dataloader_file module~mod_predict_mode->module~mod_two_body module~mod_initialize mod_initialize module~mod_predict_mode->module~mod_initialize module~mod_predict_mode->module~mod_predict_multiple_structures module~mod_write_outfiles mod_write_outfiles module~mod_predict_mode->module~mod_write_outfiles module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_dataloader_file 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_dataloader_file module~mod_train_loop_4g_charges mod_train_loop_4g_charges module~mod_train_loop_4g_charges->module~mod_dataloader_file module~mod_train_loop_4g_charges->module~mod_cost_calculator module~mod_train_loop_4g_charges->module~mod_output_files_and_cost_4g_charges module~mod_train_loop_4g_charges->module~mod_train_4g_atomic_charges_structure_batch module~mod_train_loop_4g_charges->module~mod_initialize module~mod_train_loop_atomic_property mod_train_loop_atomic_property module~mod_train_loop_atomic_property->module~mod_dataloader_file module~mod_train_loop_atomic_property->module~mod_cost_calculator module~mod_train_loop_atomic_property->module~mod_output_files_and_cost module~mod_train_loop_atomic_property->module~mod_initialize module~mod_train_loop_short_range mod_train_loop_short_range module~mod_train_loop_short_range->module~mod_dataloader_file module~mod_train_loop_short_range->module~mod_cost_calculator 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_initialize module~mod_train_energy_multiple_structures mod_train_energy_multiple_structures module~mod_train_loop_short_range->module~mod_train_energy_multiple_structures module~mod_train_forces_multiple_structures mod_train_forces_multiple_structures module~mod_train_loop_short_range->module~mod_train_forces_multiple_structures module~mod_train_mode mod_train_mode module~mod_train_mode->module~mod_dataloader_file module~mod_train_mode->module~mod_precalc_nl_deriv_features_single_chunk 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_feature_map_scaling_all_chunks module~mod_train_mode->module~mod_precalc_coulomb_matrix_all_chunks module~mod_train_mode->module~mod_predict_all_chunks module~mod_train_mode->module~mod_predict_ee4g_feature_calculator_multiple_structures module~mod_train_mode->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_train_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_two_body module~mod_train_mode->module~mod_initialize module~mod_train_mode->module~mod_write_outfiles_training module~mod_two_body->module~mod_dataloader_file program~runner RuNNer program~runner->module~mod_dataloader_file program~runner->module~mod_calculate_coulomb_matrix 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_train_mode program~runner->module~mod_two_body program~runner->module~mod_initialize module~mod_initialize->module~mod_two_body module~mod_post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_two_body module~mod_predict_multiple_structures->module~mod_two_body module~mod_predict_multiple_structures->module~mod_post_processing_wrapper_single_structure module~mod_predict_single_structure mod_predict_single_structure module~mod_predict_single_structure->module~mod_two_body module~mod_predict_single_structure->module~mod_post_processing_wrapper_single_structure module~mod_runner_interface mod_runner_interface module~mod_runner_interface->module~mod_two_body module~mod_runner_interface_bindings mod_runner_interface_bindings module~mod_runner_interface_bindings->module~mod_two_body module~mod_runner_interface_bindings->module~mod_initialize module~mod_runner_interface_bindings->module~mod_runner_interface module~mod_feature_calc_interface mod_feature_calc_interface module~mod_feature_calc_interface->module~mod_runner_interface module~mod_generic_interface mod_generic_interface module~mod_feature_calc_interface->module~mod_generic_interface module~mod_generic_interface->module~mod_predict_single_structure module~mod_generic_interface->module~mod_runner_interface module~mod_lammps_interface mod_lammps_interface module~mod_lammps_interface->module~mod_runner_interface module~mod_lammps_interface->module~mod_runner_interface_bindings module~mod_train_energy_multiple_structures->module~mod_initialize module~mod_train_forces_multiple_structures->module~mod_initialize module~mod_train_forces_multiple_structures->module~mod_train_energy_multiple_structures module~mod_write_outfiles->module~mod_initialize module~mod_write_outfiles_training->module~mod_write_outfiles

Procedures Summary

Name Type Description
estimate_memory_structures Function Estimate the total memory required to store a number of structures in MiB.
estimate_memory_featuremap_neighborlists Function Estimate the total memory required to store the neighborlists. Real allocatables in NeighborList...
estimate_memory_features Function Estimate the total memory required to store all features in MiB.
estimate_memory_feature_derivatives Function Estimate the total memory required to store all feature derivs in MiB.
estimate_memory_all Subroutine
print_memory_summary Subroutine Pretty-print a formatted summary of the memory estimation.

Procedure Details

function estimate_memory_structures

function estimate_memory_structures( &
    num_structures, &
    num_atoms &
)

Estimate the total memory required to store a number of structures in MiB.

Arguments

  • num_structures : integer [in]
  • num_atoms : integer [in]

Called By

proc~~estimate_memory_structures~~CalledByGraph proc~estimate_memory_structures mod_memory_estimation::estimate_memory_structures proc~estimate_memory_all mod_memory_estimation::estimate_memory_all proc~estimate_memory_all->proc~estimate_memory_structures proc~calculate_num_chunks mod_dataloader_file::FileDataLoader%calculate_num_chunks proc~calculate_num_chunks->proc~estimate_memory_all proc~estimate_memory_requirements mod_dataloader_file::FileDataLoader%estimate_memory_requirements proc~estimate_memory_requirements->proc~estimate_memory_all 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~estimate_memory_requirements proc~precompute_coulomb_matrix_all_chunks mod_calculate_coulomb_matrix::precompute_coulomb_matrix_all_chunks proc~precompute_coulomb_matrix_all_chunks->proc~calculate_num_chunks proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->proc~calculate_num_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~calculate_num_chunks proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~calculate_num_chunks proc~predict_mode->proc~estimate_memory_requirements proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~calculate_num_chunks proc~train_mode->proc~precalc_nl_deriv_features_single_chunk 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

function estimate_memory_featuremap_neighborlists

function estimate_memory_featuremap_neighborlists( &
    num_atoms, &
    mean_num_neighbors, &
    num_neighborlists &
)

Estimate the total memory required to store the neighborlists. Real allocatables in NeighborList and FeatureMapNeighborList in MiB: fc_values(:) ! num_atoms x mean_num_neighbors distance(:) ! num_atoms x mean_num_neighbors fc_derivative_values(:, :) ! num_atoms x mean_num_neighbors x 3 xyz(:,:) ! num_atoms x mean_num_neighbors x 3 d_elnegativity_d_neigh_pos(:,:) ! num_atoms x mean_num_neighbors x 3

Integer allocatables in NeighborList and FeatureMapNeighborList: num_neighbors(:) ! num_atoms info(:,:) ! num_atoms x 2 neighbors(:) ! num_atoms x mean_num_neighbors id_in_struct(:) ! num_atoms x mean_num_neighbors atomic_number(:) ! num_atoms x mean_num_neighbors neighbors_ptr(:) ! num_atoms x mean_num_neighbors

Arguments

  • num_atoms : integer [in]
  • mean_num_neighbors : real(DP) [in]
  • num_neighborlists : integer [in]

Called By

proc~~estimate_memory_featuremap_neighborlists~~CalledByGraph proc~estimate_memory_featuremap_neighborlists mod_memory_estimation::estimate_memory_featuremap_neighborlists proc~estimate_memory_all mod_memory_estimation::estimate_memory_all proc~estimate_memory_all->proc~estimate_memory_featuremap_neighborlists proc~calculate_num_chunks mod_dataloader_file::FileDataLoader%calculate_num_chunks proc~calculate_num_chunks->proc~estimate_memory_all proc~estimate_memory_requirements mod_dataloader_file::FileDataLoader%estimate_memory_requirements proc~estimate_memory_requirements->proc~estimate_memory_all 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~estimate_memory_requirements proc~precompute_coulomb_matrix_all_chunks mod_calculate_coulomb_matrix::precompute_coulomb_matrix_all_chunks proc~precompute_coulomb_matrix_all_chunks->proc~calculate_num_chunks proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->proc~calculate_num_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~calculate_num_chunks proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~calculate_num_chunks proc~predict_mode->proc~estimate_memory_requirements proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~calculate_num_chunks proc~train_mode->proc~precalc_nl_deriv_features_single_chunk 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

function estimate_memory_features

function estimate_memory_features( &
    num_feature_calculators, &
    num_atoms_per_element, &
    num_features_per_element &
)

Estimate the total memory required to store all features in MiB.

Arguments

  • num_feature_calculators : integer [in]
  • num_atoms_per_element : integer (dim: (MAX_ELEM_NUM)) [in]
  • num_features_per_element : integer (dim: (MAX_ELEM_NUM)) [in]

Called By

proc~~estimate_memory_features~~CalledByGraph proc~estimate_memory_features mod_memory_estimation::estimate_memory_features proc~estimate_memory_all mod_memory_estimation::estimate_memory_all proc~estimate_memory_all->proc~estimate_memory_features proc~calculate_num_chunks mod_dataloader_file::FileDataLoader%calculate_num_chunks proc~calculate_num_chunks->proc~estimate_memory_all proc~estimate_memory_requirements mod_dataloader_file::FileDataLoader%estimate_memory_requirements proc~estimate_memory_requirements->proc~estimate_memory_all 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~estimate_memory_requirements proc~precompute_coulomb_matrix_all_chunks mod_calculate_coulomb_matrix::precompute_coulomb_matrix_all_chunks proc~precompute_coulomb_matrix_all_chunks->proc~calculate_num_chunks proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->proc~calculate_num_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~calculate_num_chunks proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~calculate_num_chunks proc~predict_mode->proc~estimate_memory_requirements proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~calculate_num_chunks proc~train_mode->proc~precalc_nl_deriv_features_single_chunk 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

function estimate_memory_feature_derivatives

function estimate_memory_feature_derivatives( &
    num_feature_calculators, &
    mean_num_neighbors, &
    num_atoms_per_element, &
    num_features_per_element &
)

Estimate the total memory required to store all feature derivs in MiB.

Arguments

  • num_feature_calculators : integer [in]
  • mean_num_neighbors : real(DP) [in]
  • num_atoms_per_element : integer (dim: (MAX_ELEM_NUM)) [in]
  • num_features_per_element : integer (dim: (MAX_ELEM_NUM)) [in]

Called By

proc~~estimate_memory_feature_derivatives~~CalledByGraph proc~estimate_memory_feature_derivatives mod_memory_estimation::estimate_memory_feature_derivatives proc~estimate_memory_all mod_memory_estimation::estimate_memory_all proc~estimate_memory_all->proc~estimate_memory_feature_derivatives proc~calculate_num_chunks mod_dataloader_file::FileDataLoader%calculate_num_chunks proc~calculate_num_chunks->proc~estimate_memory_all proc~estimate_memory_requirements mod_dataloader_file::FileDataLoader%estimate_memory_requirements proc~estimate_memory_requirements->proc~estimate_memory_all 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~estimate_memory_requirements proc~precompute_coulomb_matrix_all_chunks mod_calculate_coulomb_matrix::precompute_coulomb_matrix_all_chunks proc~precompute_coulomb_matrix_all_chunks->proc~calculate_num_chunks proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->proc~calculate_num_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~calculate_num_chunks proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~calculate_num_chunks proc~predict_mode->proc~estimate_memory_requirements proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~calculate_num_chunks proc~train_mode->proc~precalc_nl_deriv_features_single_chunk 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

subroutine estimate_memory_all

subroutine estimate_memory_all( &
    num_structures, &
    num_atoms, &
    max_num_atoms, &
    num_atoms_per_element, &
    num_neighborlists, &
    mean_num_neighbors, &
    feature_calculators, &
    num_global_features, &
    max_num_neighbors_global_features, &
    size_structures, &
    size_neighbors, &
    size_features, &
    size_feature_derivatives, &
    size_global_features, &
    size_global_feature_derivatives, &
    check_coulomb_matrix, &
    size_coulomb_matrix &
)

Arguments

  • num_structures : integer [in]
  • num_atoms : integer [in]
  • max_num_atoms : integer [in]– The maximum number of atoms in a structure.
  • num_atoms_per_element : integer (dim: (MAX_ELEM_NUM)) [in]
  • num_neighborlists : integer [in]
  • mean_num_neighbors : real(DP) [in]
  • feature_calculators : type(FeatureCalculator) (dim: (:)) [in]
  • num_global_features : integer [in]
  • max_num_neighbors_global_features : integer (dim: (:)) [in]
  • size_structures : real(DP) [inout]
  • size_neighbors : real(DP) [inout]
  • size_features : real(DP) [inout]
  • size_feature_derivatives : real(DP) [inout]
  • size_global_features : real(DP) [inout]
  • size_global_feature_derivatives : real(DP) [inout]
  • check_coulomb_matrix : logical [in]
  • size_coulomb_matrix : real(DP) [inout]

Called By

proc~~estimate_memory_all~~CalledByGraph proc~estimate_memory_all mod_memory_estimation::estimate_memory_all proc~calculate_num_chunks mod_dataloader_file::FileDataLoader%calculate_num_chunks proc~calculate_num_chunks->proc~estimate_memory_all proc~estimate_memory_requirements mod_dataloader_file::FileDataLoader%estimate_memory_requirements proc~estimate_memory_requirements->proc~estimate_memory_all 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~estimate_memory_requirements proc~precompute_coulomb_matrix_all_chunks mod_calculate_coulomb_matrix::precompute_coulomb_matrix_all_chunks proc~precompute_coulomb_matrix_all_chunks->proc~calculate_num_chunks proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->proc~calculate_num_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~calculate_num_chunks proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~calculate_num_chunks proc~predict_mode->proc~estimate_memory_requirements proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~calculate_num_chunks proc~train_mode->proc~precalc_nl_deriv_features_single_chunk 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

subroutine print_memory_summary

subroutine print_memory_summary( &
    sizes, &
    names, &
    lstored &
)

Pretty-print a formatted summary of the memory estimation.

Arguments

  • sizes : real(DP) (dim: (:)) [in]
  • names : character (dim: (size(sizes))) [in]
  • lstored : logical (dim: (size(sizes))) [in]

Called By

proc~~print_memory_summary~~CalledByGraph proc~print_memory_summary mod_memory_estimation::print_memory_summary 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~train_mode mod_train_mode::train_mode proc~train_mode->proc~precalc_nl_deriv_features_single_chunk program~runner RuNNer program~runner->proc~train_mode