fatal_error Subroutine

public subroutine fatal_error(message)

Prints a message and exit from the program. This function should be used in all the conditions where the program cannot proceed.

Close output file

Arguments

Type IntentOptional Attributes Name
character(len=*), intent(in) :: message

Message to print before the program termination

Calls

proc~~fatal_error~~CallsGraph proc~fatal_error fatal_error proc~ommp_message ommp_message proc~fatal_error->proc~ommp_message proc~close_output close_output proc~fatal_error->proc~close_output proc~close_output->proc~ommp_message

Called by

proc~~fatal_error~~CalledByGraph proc~fatal_error fatal_error proc~screening_rules screening_rules proc~screening_rules->proc~fatal_error proc~vdw_potential_inter vdw_potential_inter proc~vdw_potential_inter->proc~fatal_error proc~chk_free chk_free proc~chk_free->proc~fatal_error proc~mmpol_save_as_mmp mmpol_save_as_mmp proc~mmpol_save_as_mmp->proc~fatal_error proc~ommp_create_link_atom ommp_create_link_atom proc~ommp_create_link_atom->proc~fatal_error proc~init_bonded_for_link_atom init_bonded_for_link_atom proc~ommp_create_link_atom->proc~init_bonded_for_link_atom proc~qm_helper_init_vdw_prm qm_helper_init_vdw_prm proc~ommp_create_link_atom->proc~qm_helper_init_vdw_prm proc~create_new_bond create_new_bond proc~ommp_create_link_atom->proc~create_new_bond proc~init_eel_for_link_atom init_eel_for_link_atom proc~ommp_create_link_atom->proc~init_eel_for_link_atom proc~init_vdw_for_link_atom init_vdw_for_link_atom proc~ommp_create_link_atom->proc~init_vdw_for_link_atom proc~qm_helper_update_coord qm_helper_update_coord proc~ommp_create_link_atom->proc~qm_helper_update_coord proc~add_link_atom add_link_atom proc~ommp_create_link_atom->proc~add_link_atom proc~init_link_atom init_link_atom proc~ommp_create_link_atom->proc~init_link_atom proc~vdw_potential_inter_restricted vdw_potential_inter_restricted proc~vdw_potential_inter_restricted->proc~fatal_error proc~c_ommp_fatal C_ommp_fatal proc~c_ommp_fatal->proc~fatal_error proc~coulomb_kernel coulomb_kernel proc~coulomb_kernel->proc~fatal_error proc~ommp_system_from_qm_helper ommp_system_from_qm_helper proc~ommp_system_from_qm_helper->proc~fatal_error proc~assign_angle assign_angle proc~ommp_system_from_qm_helper->proc~assign_angle proc~assign_mpoles assign_mpoles proc~ommp_system_from_qm_helper->proc~assign_mpoles proc~assign_strbnd assign_strbnd proc~ommp_system_from_qm_helper->proc~assign_strbnd proc~mmpol_init mmpol_init proc~ommp_system_from_qm_helper->proc~mmpol_init proc~assign_bond assign_bond proc~ommp_system_from_qm_helper->proc~assign_bond proc~assign_torsion assign_torsion proc~ommp_system_from_qm_helper->proc~assign_torsion proc~assign_strtor assign_strtor proc~ommp_system_from_qm_helper->proc~assign_strtor proc~check_conn_matrix check_conn_matrix proc~ommp_system_from_qm_helper->proc~check_conn_matrix proc~assign_imptorsion assign_imptorsion proc~ommp_system_from_qm_helper->proc~assign_imptorsion proc~assign_vdw assign_vdw proc~ommp_system_from_qm_helper->proc~assign_vdw proc~assign_pitors assign_pitors proc~ommp_system_from_qm_helper->proc~assign_pitors proc~assign_tortors assign_tortors proc~ommp_system_from_qm_helper->proc~assign_tortors proc~assign_angtor assign_angtor proc~ommp_system_from_qm_helper->proc~assign_angtor proc~assign_pol assign_pol proc~ommp_system_from_qm_helper->proc~assign_pol proc~assign_urey assign_urey proc~ommp_system_from_qm_helper->proc~assign_urey proc~assign_opb assign_opb proc~ommp_system_from_qm_helper->proc~assign_opb proc~large_file_read large_file_read proc~ommp_system_from_qm_helper->proc~large_file_read proc~mmpol_prepare mmpol_prepare proc~ommp_system_from_qm_helper->proc~mmpol_prepare proc~assign_angle->proc~fatal_error proc~read_atom_cards read_atom_cards proc~assign_angle->proc~read_atom_cards interface~mfree mfree proc~assign_angle->interface~mfree interface~mallocate mallocate proc~assign_angle->interface~mallocate proc~angle_init angle_init proc~assign_angle->proc~angle_init proc~init_bonded_for_link_atom->proc~fatal_error proc~init_bonded_for_link_atom->proc~assign_angle proc~init_bonded_for_link_atom->proc~assign_bond proc~init_bonded_for_link_atom->proc~assign_torsion proc~init_bonded_for_link_atom->proc~check_conn_matrix proc~init_bonded_for_link_atom->proc~large_file_read proc~init_bonded_for_link_atom->proc~angle_init proc~bond_terminate bond_terminate proc~init_bonded_for_link_atom->proc~bond_terminate proc~angle_terminate angle_terminate proc~init_bonded_for_link_atom->proc~angle_terminate proc~torsion_terminate torsion_terminate proc~init_bonded_for_link_atom->proc~torsion_terminate proc~torsion_init torsion_init proc~init_bonded_for_link_atom->proc~torsion_init proc~bond_init bond_init proc~init_bonded_for_link_atom->proc~bond_init proc~bonded_terminate bonded_terminate proc~init_bonded_for_link_atom->proc~bonded_terminate proc~assign_mpoles->proc~fatal_error proc~set_screening_parameters set_screening_parameters proc~assign_mpoles->proc~set_screening_parameters proc~assign_mpoles->interface~mfree proc~assign_mpoles->interface~mallocate proc~prepare_polelec prepare_polelec proc~prepare_polelec->proc~fatal_error proc~elec_prop_d2d elec_prop_D2D proc~prepare_polelec->proc~elec_prop_d2d proc~elec_prop_d2m elec_prop_D2M proc~prepare_polelec->proc~elec_prop_d2m proc~elec_prop_m2d elec_prop_M2D proc~prepare_polelec->proc~elec_prop_m2d proc~prepare_polelec->interface~mallocate proc~polarization polarization proc~polarization->proc~fatal_error proc~jacobi_diis_solver jacobi_diis_solver proc~polarization->proc~jacobi_diis_solver proc~time_pull time_pull proc~polarization->proc~time_pull proc~time_push time_push proc~polarization->proc~time_push proc~conjugate_gradient_solver conjugate_gradient_solver proc~polarization->proc~conjugate_gradient_solver proc~polarization->interface~mfree proc~polarization->interface~mallocate proc~create_tmat create_tmat proc~polarization->proc~create_tmat proc~inversion_solver inversion_solver proc~polarization->proc~inversion_solver proc~ommp_qm_helper_set_frozen_atoms ommp_qm_helper_set_frozen_atoms proc~ommp_qm_helper_set_frozen_atoms->proc~fatal_error proc~read_atom_cards->proc~fatal_error proc~read_atom_cards->interface~mfree proc~read_atom_cards->interface~mallocate proc~elec_prop_d2d->proc~fatal_error proc~damped_coulomb_kernel damped_coulomb_kernel proc~elec_prop_d2d->proc~damped_coulomb_kernel proc~energy_mm_pol energy_MM_pol proc~energy_mm_pol->proc~fatal_error proc~energy_mm_pol->proc~prepare_polelec proc~field_d2e field_D2E proc~field_d2e->proc~fatal_error proc~field_d2e->proc~coulomb_kernel proc~assign_strbnd->proc~fatal_error proc~assign_strbnd->proc~read_atom_cards proc~assign_strbnd->interface~mfree proc~assign_strbnd->interface~mallocate proc~strbnd_init strbnd_init proc~assign_strbnd->proc~strbnd_init proc~ommp_turn_pol_off ommp_turn_pol_off proc~ommp_turn_pol_off->proc~fatal_error proc~remove_null_pol remove_null_pol proc~ommp_turn_pol_off->proc~remove_null_pol proc~vdw_geomgrad vdw_geomgrad proc~vdw_geomgrad->proc~fatal_error proc~vdw_geomgrad->proc~time_pull proc~vdw_geomgrad->proc~time_push proc~vdw_geomgrad->interface~mallocate proc~jacobi_diis_solver->proc~fatal_error proc~jacobi_diis_solver->interface~mfree proc~jacobi_diis_solver->interface~mallocate proc~diis diis proc~jacobi_diis_solver->proc~diis proc~ommp_set_frozen_atoms ommp_set_frozen_atoms proc~ommp_set_frozen_atoms->proc~fatal_error proc~time_pull->proc~fatal_error proc~vdw_init vdw_init proc~vdw_init->proc~fatal_error proc~nl_init nl_init proc~vdw_init->proc~nl_init proc~vdw_init->interface~mallocate proc~vdw_potential vdw_potential proc~vdw_potential->proc~fatal_error proc~vdw_potential->proc~time_pull proc~vdw_potential->proc~time_push proc~vdw_potential->interface~mfree proc~vdw_potential->interface~mallocate proc~rotation_matrix rotation_matrix proc~rotation_matrix->proc~fatal_error proc~qm_helper_init_vdw_prm->proc~fatal_error proc~qm_helper_init_vdw_prm->proc~assign_vdw proc~qm_helper_init_vdw_prm->proc~large_file_read program~test_si_potential test_SI_potential program~test_si_potential->proc~fatal_error proc~set_iof_mmpol set_iof_mmpol program~test_si_potential->proc~set_iof_mmpol proc~ommp_get_imptorsion_energy ommp_get_imptorsion_energy program~test_si_potential->proc~ommp_get_imptorsion_energy proc~ommp_get_strbnd_energy ommp_get_strbnd_energy program~test_si_potential->proc~ommp_get_strbnd_energy proc~ommp_get_angle_energy ommp_get_angle_energy program~test_si_potential->proc~ommp_get_angle_energy proc~ommp_set_external_field ommp_set_external_field program~test_si_potential->proc~ommp_set_external_field proc~ommp_get_angtor_energy ommp_get_angtor_energy program~test_si_potential->proc~ommp_get_angtor_energy proc~ommp_get_vdw_energy ommp_get_vdw_energy program~test_si_potential->proc~ommp_get_vdw_energy proc~ommp_get_tortor_energy ommp_get_tortor_energy program~test_si_potential->proc~ommp_get_tortor_energy proc~ommp_get_torsion_energy ommp_get_torsion_energy program~test_si_potential->proc~ommp_get_torsion_energy proc~ommp_get_bond_energy ommp_get_bond_energy program~test_si_potential->proc~ommp_get_bond_energy proc~ommp_get_strtor_energy ommp_get_strtor_energy program~test_si_potential->proc~ommp_get_strtor_energy proc~ommp_get_fixedelec_energy ommp_get_fixedelec_energy program~test_si_potential->proc~ommp_get_fixedelec_energy proc~ommp_get_pitors_energy ommp_get_pitors_energy program~test_si_potential->proc~ommp_get_pitors_energy proc~ommp_get_opb_energy ommp_get_opb_energy program~test_si_potential->proc~ommp_get_opb_energy proc~ommp_get_polelec_energy ommp_get_polelec_energy program~test_si_potential->proc~ommp_get_polelec_energy proc~ommp_get_urey_energy ommp_get_urey_energy program~test_si_potential->proc~ommp_get_urey_energy proc~ommp_qm_helper_vdw_energy ommp_qm_helper_vdw_energy program~test_si_potential->proc~ommp_qm_helper_vdw_energy proc~ommp_terminate_qm_helper ommp_terminate_qm_helper program~test_si_potential->proc~ommp_terminate_qm_helper proc~ommp_terminate ommp_terminate program~test_si_potential->proc~ommp_terminate proc~mmpol_init_from_mmp mmpol_init_from_mmp proc~mmpol_init_from_mmp->proc~fatal_error proc~mmpol_init_from_mmp->proc~time_pull proc~mmpol_init_from_mmp->proc~mmpol_init proc~mmpol_init_from_mmp->proc~time_push proc~polgroup11_to_mm2pg polgroup11_to_mm2pg proc~mmpol_init_from_mmp->proc~polgroup11_to_mm2pg proc~mmpol_init_from_mmp->proc~set_screening_parameters proc~mmpol_init_from_mmp->proc~mmpol_prepare proc~mmpol_init_from_mmp->interface~mfree proc~mmpol_init_from_mmp->interface~mallocate proc~adj_mat_from_conn adj_mat_from_conn proc~mmpol_init_from_mmp->proc~adj_mat_from_conn proc~chk_alloc chk_alloc proc~chk_alloc->proc~fatal_error proc~vdw_geomgrad_inter_restricted vdw_geomgrad_inter_restricted proc~vdw_geomgrad_inter_restricted->proc~fatal_error proc~mmpol_init->proc~fatal_error proc~mmpol_init->proc~time_pull proc~mmpol_init->proc~time_push proc~topology_init topology_init proc~mmpol_init->proc~topology_init proc~electrostatics_init electrostatics_init proc~mmpol_init->proc~electrostatics_init proc~thole_init thole_init proc~thole_init->proc~fatal_error proc~vdw_geomgrad_inter vdw_geomgrad_inter proc~vdw_geomgrad_inter->proc~fatal_error proc~assign_bond->proc~fatal_error proc~assign_bond->proc~read_atom_cards proc~assign_bond->interface~mfree proc~assign_bond->interface~mallocate proc~assign_bond->proc~bond_init proc~time_push->proc~fatal_error proc~assign_torsion->proc~fatal_error proc~assign_torsion->proc~read_atom_cards proc~assign_torsion->interface~mfree proc~assign_torsion->interface~mallocate proc~assign_torsion->proc~torsion_init proc~conjugate_gradient_solver->proc~fatal_error proc~conjugate_gradient_solver->interface~mfree proc~conjugate_gradient_solver->interface~mallocate proc~guess_connectivity guess_connectivity proc~guess_connectivity->proc~fatal_error proc~guess_connectivity->interface~mfree proc~guess_connectivity->interface~mallocate proc~guess_connectivity->proc~adj_mat_from_conn proc~opb_init opb_init proc~opb_init->proc~fatal_error proc~opb_init->interface~mallocate proc~polgroup11_to_mm2pg->proc~fatal_error proc~assign_strtor->proc~fatal_error proc~assign_strtor->proc~read_atom_cards proc~assign_strtor->interface~mfree proc~assign_strtor->interface~mallocate proc~strtor_init strtor_init proc~assign_strtor->proc~strtor_init proc~check_conn_matrix->proc~fatal_error proc~mmpol_init_from_xyz mmpol_init_from_xyz proc~mmpol_init_from_xyz->proc~fatal_error proc~mmpol_init_from_xyz->proc~assign_angle proc~mmpol_init_from_xyz->proc~assign_mpoles proc~mmpol_init_from_xyz->proc~assign_strbnd proc~mmpol_init_from_xyz->proc~time_pull proc~mmpol_init_from_xyz->proc~mmpol_init proc~mmpol_init_from_xyz->proc~assign_bond proc~mmpol_init_from_xyz->proc~time_push proc~mmpol_init_from_xyz->proc~assign_torsion proc~mmpol_init_from_xyz->proc~assign_strtor proc~mmpol_init_from_xyz->proc~check_conn_matrix proc~mmpol_init_from_xyz->proc~assign_imptorsion proc~mmpol_init_from_xyz->proc~assign_vdw proc~mmpol_init_from_xyz->proc~assign_pitors proc~mmpol_init_from_xyz->proc~assign_tortors proc~mmpol_init_from_xyz->proc~assign_angtor proc~mmpol_init_from_xyz->proc~assign_pol proc~mmpol_init_from_xyz->proc~assign_urey proc~mmpol_init_from_xyz->proc~assign_opb proc~mmpol_init_from_xyz->proc~large_file_read proc~mmpol_init_from_xyz->proc~mmpol_prepare proc~mmpol_init_from_xyz->interface~mfree proc~mmpol_init_from_xyz->interface~mallocate proc~mmpol_init_from_xyz->proc~adj_mat_from_conn proc~assign_imptorsion->proc~fatal_error proc~assign_imptorsion->proc~read_atom_cards proc~assign_imptorsion->interface~mfree proc~assign_imptorsion->interface~mallocate proc~imptorsion_init imptorsion_init proc~assign_imptorsion->proc~imptorsion_init proc~set_iof_mmpol->proc~fatal_error proc~potential_d2e potential_D2E proc~potential_d2e->proc~fatal_error proc~potential_d2e->proc~coulomb_kernel proc~create_new_bond->proc~fatal_error proc~assign_vdw->proc~fatal_error proc~assign_vdw->proc~read_atom_cards proc~assign_vdw->proc~vdw_init proc~assign_vdw->interface~mfree proc~assign_vdw->interface~mallocate proc~vdw_set_pair vdw_set_pair proc~assign_vdw->proc~vdw_set_pair proc~elec_prop_d2m->proc~fatal_error proc~elec_prop_d2m->proc~damped_coulomb_kernel proc~assign_pitors->proc~fatal_error proc~assign_pitors->proc~read_atom_cards proc~assign_pitors->interface~mfree proc~assign_pitors->interface~mallocate proc~pitors_init pitors_init proc~assign_pitors->proc~pitors_init proc~damped_coulomb_kernel->proc~fatal_error proc~damped_coulomb_kernel->proc~coulomb_kernel proc~qm_helper_init_vdw qm_helper_init_vdw proc~qm_helper_init_vdw->proc~fatal_error proc~qm_helper_init_vdw->proc~vdw_init proc~set_def_matv set_def_matv proc~set_def_matv->proc~fatal_error proc~assign_tortors->proc~fatal_error proc~assign_tortors->proc~read_atom_cards proc~assign_tortors->interface~mfree proc~assign_tortors->interface~mallocate proc~tortor_init tortor_init proc~assign_tortors->proc~tortor_init proc~tortor_newmap tortor_newmap proc~assign_tortors->proc~tortor_newmap proc~assign_angtor->proc~fatal_error proc~assign_angtor->proc~read_atom_cards proc~assign_angtor->interface~mfree proc~assign_angtor->interface~mallocate proc~angtor_init angtor_init proc~assign_angtor->proc~angtor_init proc~assign_pol->proc~fatal_error proc~assign_pol->proc~set_screening_parameters proc~assign_pol->interface~mfree proc~assign_pol->interface~mallocate proc~assign_urey->proc~fatal_error proc~assign_urey->proc~read_atom_cards proc~assign_urey->interface~mfree proc~assign_urey->interface~mallocate proc~urey_init urey_init proc~assign_urey->proc~urey_init proc~nl_init->proc~fatal_error proc~nl_update nl_update proc~nl_init->proc~nl_update proc~nl_init->interface~mallocate proc~set_def_solver set_def_solver proc~set_def_solver->proc~fatal_error proc~assign_opb->proc~fatal_error proc~assign_opb->proc~read_atom_cards proc~assign_opb->proc~opb_init proc~assign_opb->interface~mfree proc~assign_opb->interface~mallocate proc~init_eel_for_link_atom->proc~fatal_error proc~init_eel_for_link_atom->proc~assign_mpoles proc~init_eel_for_link_atom->proc~large_file_read proc~rotate_multipoles rotate_multipoles proc~init_eel_for_link_atom->proc~rotate_multipoles proc~init_eel_for_link_atom->interface~mfree proc~init_eel_for_link_atom->interface~mallocate proc~init_eel_for_link_atom->proc~remove_null_pol proc~init_eel_for_link_atom->proc~electrostatics_init proc~set_screening_parameters->proc~fatal_error proc~large_file_read->proc~fatal_error proc~init_vdw_for_link_atom->proc~check_conn_matrix proc~check_vdw_pairs check_vdw_pairs proc~init_vdw_for_link_atom->proc~check_vdw_pairs proc~add_screening_pair add_screening_pair proc~init_vdw_for_link_atom->proc~add_screening_pair proc~ommp_set_default_solver ommp_set_default_solver proc~ommp_set_default_solver->proc~set_def_solver proc~ommp_get_imptorsion_energy->proc~time_pull proc~ommp_get_imptorsion_energy->proc~time_push proc~r_free1 r_free1 proc~r_free1->proc~chk_free proc~i_free3 i_free3 proc~i_free3->proc~chk_free proc~potential_m2e potential_M2E proc~potential_m2e->proc~coulomb_kernel proc~ommp_angtor_geomgrad ommp_angtor_geomgrad proc~ommp_angtor_geomgrad->proc~time_pull proc~ommp_angtor_geomgrad->proc~time_push proc~ommp_get_strbnd_energy->proc~time_pull proc~ommp_get_strbnd_energy->proc~time_push proc~ommp_strtor_geomgrad ommp_strtor_geomgrad proc~ommp_strtor_geomgrad->proc~time_pull proc~ommp_strtor_geomgrad->proc~time_push proc~ommp_init_mmp ommp_init_mmp proc~ommp_init_mmp->proc~mmpol_init_from_mmp proc~i_alloc2 i_alloc2 proc~i_alloc2->proc~chk_alloc proc~c_ommp_time_push C_ommp_time_push proc~c_ommp_time_push->proc~time_push proc~ommp_get_angle_energy->proc~time_pull proc~ommp_get_angle_energy->proc~time_push proc~elec_prop_m2m elec_prop_M2M proc~elec_prop_m2m->proc~coulomb_kernel program~test_si_geomgrad test_SI_geomgrad program~test_si_geomgrad->proc~ommp_system_from_qm_helper program~test_si_geomgrad->proc~ommp_turn_pol_off program~test_si_geomgrad->proc~set_iof_mmpol program~test_si_geomgrad->proc~ommp_terminate_qm_helper program~test_si_geomgrad->proc~ommp_terminate proc~ommp_polelec_geomgrad ommp_polelec_geomgrad proc~ommp_polelec_geomgrad->proc~time_pull proc~ommp_polelec_geomgrad->proc~time_push proc~polelec_geomgrad polelec_geomgrad proc~ommp_polelec_geomgrad->proc~polelec_geomgrad proc~c_ommp_field_pol2ext C_ommp_field_pol2ext proc~c_ommp_field_pol2ext->proc~field_d2e proc~qm_helper_vdw_geomgrad qm_helper_vdw_geomgrad proc~qm_helper_vdw_geomgrad->proc~vdw_geomgrad_inter_restricted proc~qm_helper_vdw_geomgrad->proc~vdw_geomgrad_inter proc~qm_helper_update_coord->proc~guess_connectivity proc~c_ommp_set_outputfile C_ommp_set_outputfile proc~c_ommp_set_outputfile->proc~set_iof_mmpol proc~ommp_set_external_field->proc~prepare_polelec proc~ommp_set_external_field->proc~polarization proc~ommp_set_external_field->interface~mfree proc~ommp_set_external_field->interface~mallocate proc~ommp_torsion_geomgrad ommp_torsion_geomgrad proc~ommp_torsion_geomgrad->proc~time_pull proc~ommp_torsion_geomgrad->proc~time_push proc~link_atom_torsion_geomgrad link_atom_torsion_geomgrad proc~ommp_torsion_geomgrad->proc~link_atom_torsion_geomgrad proc~ommp_get_angtor_energy->proc~time_pull proc~ommp_get_angtor_energy->proc~time_push proc~make_screening_lists make_screening_lists proc~make_screening_lists->proc~screening_rules proc~make_screening_lists->interface~mfree proc~make_screening_lists->interface~mallocate proc~compress_list compress_list proc~make_screening_lists->proc~compress_list proc~compress_data compress_data proc~make_screening_lists->proc~compress_data proc~i_free1 i_free1 proc~i_free1->proc~chk_free proc~c_ommp_save_mmp C_ommp_save_mmp proc~c_ommp_save_mmp->proc~mmpol_save_as_mmp proc~polelec_geomgrad->proc~prepare_polelec proc~polelec_geomgrad->proc~polarization proc~rotation_geomgrad rotation_geomgrad proc~polelec_geomgrad->proc~rotation_geomgrad proc~c_ommp_time_pull C_ommp_time_pull proc~c_ommp_time_pull->proc~time_pull proc~ommp_full_bnd_geomgrad ommp_full_bnd_geomgrad proc~ommp_full_bnd_geomgrad->proc~time_pull proc~ommp_full_bnd_geomgrad->proc~time_push proc~link_atom_angle_geomgrad link_atom_angle_geomgrad proc~ommp_full_bnd_geomgrad->proc~link_atom_angle_geomgrad proc~ommp_full_bnd_geomgrad->proc~link_atom_torsion_geomgrad proc~link_atom_bond_geomgrad link_atom_bond_geomgrad proc~ommp_full_bnd_geomgrad->proc~link_atom_bond_geomgrad proc~i_alloc3 i_alloc3 proc~i_alloc3->proc~chk_alloc proc~qm_helper_init qm_helper_init proc~qm_helper_init->proc~guess_connectivity proc~qm_helper_init->interface~mallocate proc~qm_helper_init->proc~topology_init proc~ommp_get_full_energy ommp_get_full_energy proc~ommp_get_full_energy->proc~time_pull proc~ommp_get_full_energy->proc~time_push proc~ommp_get_full_energy->proc~ommp_get_vdw_energy proc~ommp_get_full_bnd_energy ommp_get_full_bnd_energy proc~ommp_get_full_energy->proc~ommp_get_full_bnd_energy proc~ommp_get_full_ele_energy ommp_get_full_ele_energy proc~ommp_get_full_energy->proc~ommp_get_full_ele_energy proc~ommp_opb_geomgrad ommp_opb_geomgrad proc~ommp_opb_geomgrad->proc~time_pull proc~ommp_opb_geomgrad->proc~time_push proc~rotation_geomgrad->proc~rotation_matrix proc~ommp_get_vdw_energy->proc~time_pull proc~ommp_get_vdw_energy->proc~vdw_potential proc~ommp_get_vdw_energy->proc~time_push proc~rotate_multipoles->proc~rotation_matrix proc~nl_update->proc~time_pull proc~nl_update->proc~time_push proc~nl_update->interface~mfree proc~reverse_grp_tab reverse_grp_tab proc~nl_update->proc~reverse_grp_tab proc~l_free1 l_free1 proc~l_free1->proc~chk_free proc~c_ommp_create_link_atom C_ommp_create_link_atom proc~c_ommp_create_link_atom->proc~ommp_create_link_atom proc~c_ommp_turn_pol_off C_ommp_turn_pol_off proc~c_ommp_turn_pol_off->proc~ommp_turn_pol_off proc~ommp_urey_geomgrad ommp_urey_geomgrad proc~ommp_urey_geomgrad->proc~time_pull proc~ommp_urey_geomgrad->proc~time_push proc~ommp_rotation_geomgrad ommp_rotation_geomgrad proc~ommp_rotation_geomgrad->proc~time_pull proc~ommp_rotation_geomgrad->proc~time_push proc~ommp_rotation_geomgrad->proc~rotation_geomgrad program~test_si_geomgrad_num test_SI_geomgrad_num program~test_si_geomgrad_num->proc~ommp_system_from_qm_helper program~test_si_geomgrad_num->proc~ommp_turn_pol_off program~test_si_geomgrad_num->proc~set_iof_mmpol proc~num_grd_print num_grd_print program~test_si_geomgrad_num->proc~num_grd_print program~test_si_geomgrad_num->proc~ommp_terminate_qm_helper program~test_si_geomgrad_num->proc~ommp_terminate proc~c_ommp_qm_helper_init_vdw C_ommp_qm_helper_init_vdw proc~c_ommp_qm_helper_init_vdw->proc~qm_helper_init_vdw proc~mmpol_prepare->proc~time_pull proc~mmpol_prepare->proc~thole_init proc~mmpol_prepare->proc~time_push proc~mmpol_prepare->proc~make_screening_lists proc~mmpol_prepare->proc~rotate_multipoles proc~mmpol_prepare->proc~reverse_grp_tab proc~mmpol_prepare->proc~remove_null_pol proc~r_alloc3 r_alloc3 proc~r_alloc3->proc~chk_alloc proc~ommp_get_tortor_energy->proc~time_pull proc~ommp_get_tortor_energy->proc~time_push proc~ommp_get_torsion_energy->proc~time_pull proc~ommp_get_torsion_energy->proc~time_push proc~l_alloc2 l_alloc2 proc~l_alloc2->proc~chk_alloc proc~ommp_vdw_geomgrad ommp_vdw_geomgrad proc~ommp_vdw_geomgrad->proc~vdw_geomgrad proc~ommp_vdw_geomgrad->proc~time_pull proc~ommp_vdw_geomgrad->proc~time_push proc~ommp_get_bond_energy->proc~time_pull proc~ommp_get_bond_energy->proc~time_push proc~r_alloc1 r_alloc1 proc~r_alloc1->proc~chk_alloc proc~ommp_get_strtor_energy->proc~time_pull proc~ommp_get_strtor_energy->proc~time_push proc~ommp_pitors_geomgrad ommp_pitors_geomgrad proc~ommp_pitors_geomgrad->proc~time_pull proc~ommp_pitors_geomgrad->proc~time_push proc~ommp_strbnd_geomgrad ommp_strbnd_geomgrad proc~ommp_strbnd_geomgrad->proc~time_pull proc~ommp_strbnd_geomgrad->proc~time_push proc~ommp_fixedelec_geomgrad ommp_fixedelec_geomgrad proc~ommp_fixedelec_geomgrad->proc~time_pull proc~ommp_fixedelec_geomgrad->proc~time_push proc~fixedelec_geomgrad fixedelec_geomgrad proc~ommp_fixedelec_geomgrad->proc~fixedelec_geomgrad proc~ommp_set_default_matv ommp_set_default_matv proc~ommp_set_default_matv->proc~set_def_matv proc~vdw_set_cutoff vdw_set_cutoff proc~vdw_set_cutoff->proc~nl_init proc~nl_terminate nl_terminate proc~vdw_set_cutoff->proc~nl_terminate proc~add_link_atom->proc~create_new_bond proc~add_link_atom->interface~mfree proc~add_link_atom->interface~mallocate proc~i_alloc1 i_alloc1 proc~i_alloc1->proc~chk_alloc proc~l_free2 l_free2 proc~l_free2->proc~chk_free proc~field_m2e field_M2E proc~field_m2e->proc~coulomb_kernel proc~electrostatic_for_grad electrostatic_for_grad proc~electrostatic_for_grad->proc~coulomb_kernel proc~electrostatic_for_grad->proc~field_d2e proc~electrostatic_for_grad->proc~field_m2e proc~electrostatic_for_grad->interface~mallocate proc~i_free2 i_free2 proc~i_free2->proc~chk_free proc~c_ommp_set_frozen_atoms C_ommp_set_frozen_atoms proc~c_ommp_set_frozen_atoms->proc~ommp_set_frozen_atoms proc~ommp_bond_geomgrad ommp_bond_geomgrad proc~ommp_bond_geomgrad->proc~time_pull proc~ommp_bond_geomgrad->proc~time_push proc~ommp_bond_geomgrad->proc~link_atom_bond_geomgrad proc~l_alloc1 l_alloc1 proc~l_alloc1->proc~chk_alloc proc~ommp_potential_pol2ext ommp_potential_pol2ext proc~ommp_potential_pol2ext->proc~potential_d2e proc~elec_prop_m2d->proc~damped_coulomb_kernel proc~ommp_potential_mmpol2ext ommp_potential_mmpol2ext proc~ommp_potential_mmpol2ext->proc~potential_d2e proc~ommp_potential_mmpol2ext->proc~potential_m2e proc~ommp_get_fixedelec_energy->proc~time_pull proc~ommp_get_fixedelec_energy->proc~time_push proc~energy_mm_mm energy_MM_MM proc~ommp_get_fixedelec_energy->proc~energy_mm_mm proc~electrostatic_for_ene electrostatic_for_ene proc~electrostatic_for_ene->proc~coulomb_kernel proc~electrostatic_for_ene->proc~potential_d2e proc~electrostatic_for_ene->proc~potential_m2e proc~electrostatic_for_ene->interface~mallocate proc~dipole_t dipole_T proc~dipole_t->proc~screening_rules proc~dipole_t->proc~damped_coulomb_kernel proc~r_free3 r_free3 proc~r_free3->proc~chk_free proc~r_free2 r_free2 proc~r_free2->proc~chk_free proc~ommp_field_mmpol2ext ommp_field_mmpol2ext proc~ommp_field_mmpol2ext->proc~field_d2e proc~ommp_field_mmpol2ext->proc~field_m2e proc~ommp_angle_geomgrad ommp_angle_geomgrad proc~ommp_angle_geomgrad->proc~time_pull proc~ommp_angle_geomgrad->proc~time_push proc~ommp_angle_geomgrad->proc~link_atom_angle_geomgrad proc~ommp_get_pitors_energy->proc~time_pull proc~ommp_get_pitors_energy->proc~time_push proc~c_ommp_qm_helper_init_vdw_prm C_ommp_qm_helper_init_vdw_prm proc~c_ommp_qm_helper_init_vdw_prm->proc~qm_helper_init_vdw_prm proc~ommp_get_opb_energy->proc~time_pull proc~ommp_get_opb_energy->proc~time_push proc~field_extd2d field_extD2D proc~field_extd2d->proc~damped_coulomb_kernel proc~ommp_full_geomgrad ommp_full_geomgrad proc~ommp_full_geomgrad->proc~vdw_geomgrad proc~ommp_full_geomgrad->proc~time_pull proc~ommp_full_geomgrad->proc~time_push proc~ommp_full_geomgrad->proc~polelec_geomgrad proc~ommp_full_geomgrad->proc~ommp_full_bnd_geomgrad proc~ommp_full_geomgrad->proc~fixedelec_geomgrad proc~ommp_get_polelec_energy->proc~prepare_polelec proc~ommp_get_polelec_energy->proc~polarization proc~ommp_get_polelec_energy->proc~energy_mm_pol proc~ommp_get_polelec_energy->proc~time_pull proc~ommp_get_polelec_energy->proc~time_push proc~ommp_field_pol2ext ommp_field_pol2ext proc~ommp_field_pol2ext->proc~field_d2e proc~ommp_imptorsion_geomgrad ommp_imptorsion_geomgrad proc~ommp_imptorsion_geomgrad->proc~time_pull proc~ommp_imptorsion_geomgrad->proc~time_push proc~qm_helper_vdw_energy qm_helper_vdw_energy proc~qm_helper_vdw_energy->proc~vdw_potential_inter proc~qm_helper_vdw_energy->proc~vdw_potential_inter_restricted proc~c_ommp_system_from_qm_helper C_ommp_system_from_qm_helper proc~c_ommp_system_from_qm_helper->proc~ommp_system_from_qm_helper proc~c_ommp_qm_helper_set_frozen_atoms C_ommp_qm_helper_set_frozen_atoms proc~c_ommp_qm_helper_set_frozen_atoms->proc~ommp_qm_helper_set_frozen_atoms proc~ommp_tortor_geomgrad ommp_tortor_geomgrad proc~ommp_tortor_geomgrad->proc~time_pull proc~ommp_tortor_geomgrad->proc~time_push proc~ommp_get_full_bnd_energy->proc~time_pull proc~ommp_get_full_bnd_energy->proc~time_push proc~r_alloc2 r_alloc2 proc~r_alloc2->proc~chk_alloc proc~ommp_init_xyz ommp_init_xyz proc~ommp_init_xyz->proc~mmpol_init_from_xyz proc~ommp_get_urey_energy->proc~time_pull proc~ommp_get_urey_energy->proc~time_push proc~c_ommp_field_mmpol2ext C_ommp_field_mmpol2ext proc~c_ommp_field_mmpol2ext->proc~ommp_field_mmpol2ext proc~c_ommp_get_pitors_energy C_ommp_get_pitors_energy proc~c_ommp_get_pitors_energy->proc~ommp_get_pitors_energy proc~c_ommp_get_full_bnd_energy C_ommp_get_full_bnd_energy proc~c_ommp_get_full_bnd_energy->proc~ommp_get_full_bnd_energy proc~c_ommp_get_tortor_energy C_ommp_get_tortor_energy proc~c_ommp_get_tortor_energy->proc~ommp_get_tortor_energy proc~ommptest_fakeqm_internal_geomgrad ommptest_fakeqm_internal_geomgrad proc~ommptest_fakeqm_internal_geomgrad->proc~ommp_full_geomgrad proc~ommp_init_qm_helper ommp_init_qm_helper proc~ommp_init_qm_helper->proc~qm_helper_init proc~c_ommp_rotation_geomgrad C_ommp_rotation_geomgrad proc~c_ommp_rotation_geomgrad->proc~ommp_rotation_geomgrad proc~c_ommp_urey_geomgrad C_ommp_urey_geomgrad proc~c_ommp_urey_geomgrad->proc~ommp_urey_geomgrad proc~c_ommp_polelec_geomgrad C_ommp_polelec_geomgrad proc~c_ommp_polelec_geomgrad->proc~ommp_polelec_geomgrad proc~c_ommp_torsion_geomgrad C_ommp_torsion_geomgrad proc~c_ommp_torsion_geomgrad->proc~ommp_torsion_geomgrad proc~ommp_qm_helper_vdw_geomgrad ommp_qm_helper_vdw_geomgrad proc~ommp_qm_helper_vdw_geomgrad->proc~qm_helper_vdw_geomgrad proc~ommp_update_link_atoms_position ommp_update_link_atoms_position proc~ommp_update_link_atoms_position->proc~qm_helper_update_coord proc~c_ommp_set_default_solver C_ommp_set_default_solver proc~c_ommp_set_default_solver->proc~ommp_set_default_solver proc~ommp_potential_mm2ext ommp_potential_mm2ext proc~ommp_potential_mm2ext->proc~potential_m2e proc~c_ommp_angtor_geomgrad C_ommp_angtor_geomgrad proc~c_ommp_angtor_geomgrad->proc~ommp_angtor_geomgrad proc~c_ommp_get_imptorsion_energy C_ommp_get_imptorsion_energy proc~c_ommp_get_imptorsion_energy->proc~ommp_get_imptorsion_energy proc~c_ommp_get_strbnd_energy C_ommp_get_strbnd_energy proc~c_ommp_get_strbnd_energy->proc~ommp_get_strbnd_energy proc~c_ommp_init_mmp C_ommp_init_mmp proc~c_ommp_init_mmp->proc~ommp_init_mmp proc~c_ommp_pitors_geomgrad C_ommp_pitors_geomgrad proc~c_ommp_pitors_geomgrad->proc~ommp_pitors_geomgrad proc~c_ommp_fixedelec_geomgrad C_ommp_fixedelec_geomgrad proc~c_ommp_fixedelec_geomgrad->proc~ommp_fixedelec_geomgrad proc~ommp_field_mm2ext ommp_field_mm2ext proc~ommp_field_mm2ext->proc~field_m2e proc~c_ommp_field_mm2ext C_ommp_field_mm2ext proc~c_ommp_field_mm2ext->proc~field_m2e proc~ommp_get_full_ele_energy->proc~ommp_get_fixedelec_energy proc~ommp_get_full_ele_energy->proc~ommp_get_polelec_energy proc~c_ommp_potential_pol2ext C_ommp_potential_pol2ext proc~c_ommp_potential_pol2ext->proc~ommp_potential_pol2ext proc~c_ommp_prepare_qm_ele_grd C_ommp_prepare_qm_ele_grd proc~c_ommp_prepare_qm_ele_grd->proc~electrostatic_for_grad proc~prepare_fixedelec prepare_fixedelec proc~prepare_fixedelec->proc~elec_prop_m2m proc~prepare_fixedelec->interface~mallocate proc~c_ommp_get_fixedelec_energy C_ommp_get_fixedelec_energy proc~c_ommp_get_fixedelec_energy->proc~ommp_get_fixedelec_energy proc~tmatvec_otf TMatVec_otf proc~tmatvec_otf->proc~field_extd2d proc~c_ommp_get_angle_energy C_ommp_get_angle_energy proc~c_ommp_get_angle_energy->proc~ommp_get_angle_energy proc~c_ommp_get_torsion_energy C_ommp_get_torsion_energy proc~c_ommp_get_torsion_energy->proc~ommp_get_torsion_energy proc~c_ommp_get_bond_energy C_ommp_get_bond_energy proc~c_ommp_get_bond_energy->proc~ommp_get_bond_energy proc~ommp_qm_helper_vdw_energy->proc~qm_helper_vdw_energy proc~c_ommp_init_xyz C_ommp_init_xyz proc~c_ommp_init_xyz->proc~ommp_init_xyz proc~c_ommp_tortor_geomgrad C_ommp_tortor_geomgrad proc~c_ommp_tortor_geomgrad->proc~ommp_tortor_geomgrad proc~c_ommp_angle_geomgrad C_ommp_angle_geomgrad proc~c_ommp_angle_geomgrad->proc~ommp_angle_geomgrad proc~c_ommp_strbnd_geomgrad C_ommp_strbnd_geomgrad proc~c_ommp_strbnd_geomgrad->proc~ommp_strbnd_geomgrad proc~ommptest_totalqmmm_geomgrad ommptest_totalqmmm_geomgrad proc~ommptest_totalqmmm_geomgrad->proc~ommp_full_geomgrad proc~ommptest_totalqmmm_geomgrad->proc~ommp_qm_helper_vdw_geomgrad proc~ommp_qm_helper_link_atom_geomgrad ommp_qm_helper_link_atom_geomgrad proc~ommptest_totalqmmm_geomgrad->proc~ommp_qm_helper_link_atom_geomgrad proc~ommp_set_vdw_cutoff ommp_set_vdw_cutoff proc~ommp_set_vdw_cutoff->proc~vdw_set_cutoff proc~c_ommp_set_external_field C_ommp_set_external_field proc~c_ommp_set_external_field->proc~ommp_set_external_field interface~mfree->proc~r_free1 interface~mfree->proc~i_free3 interface~mfree->proc~i_free1 interface~mfree->proc~l_free1 interface~mfree->proc~l_free2 interface~mfree->proc~i_free2 interface~mfree->proc~r_free3 interface~mfree->proc~r_free2 proc~c_ommp_strtor_geomgrad C_ommp_strtor_geomgrad proc~c_ommp_strtor_geomgrad->proc~ommp_strtor_geomgrad interface~mallocate->proc~i_alloc2 interface~mallocate->proc~i_alloc3 interface~mallocate->proc~r_alloc3 interface~mallocate->proc~l_alloc2 interface~mallocate->proc~r_alloc1 interface~mallocate->proc~i_alloc1 interface~mallocate->proc~l_alloc1 interface~mallocate->proc~r_alloc2 proc~ommp_qm_helper_update_coord ommp_qm_helper_update_coord proc~ommp_qm_helper_update_coord->proc~qm_helper_update_coord proc~c_ommp_set_external_field_nomm C_ommp_set_external_field_nomm proc~c_ommp_set_external_field_nomm->proc~ommp_set_external_field proc~c_ommp_get_angtor_energy C_ommp_get_angtor_energy proc~c_ommp_get_angtor_energy->proc~ommp_get_angtor_energy proc~c_ommp_get_full_energy C_ommp_get_full_energy proc~c_ommp_get_full_energy->proc~ommp_get_full_energy proc~fixedelec_geomgrad->proc~rotation_geomgrad proc~fixedelec_geomgrad->proc~prepare_fixedelec proc~c_ommp_get_vdw_energy C_ommp_get_vdw_energy proc~c_ommp_get_vdw_energy->proc~ommp_get_vdw_energy proc~update_coordinates update_coordinates proc~update_coordinates->proc~rotate_multipoles proc~update_coordinates->interface~mfree proc~c_ommp_vdw_geomgrad C_ommp_vdw_geomgrad proc~c_ommp_vdw_geomgrad->proc~ommp_vdw_geomgrad proc~c_ommp_get_strtor_energy C_ommp_get_strtor_energy proc~c_ommp_get_strtor_energy->proc~ommp_get_strtor_energy proc~c_ommp_set_default_matv C_ommp_set_default_matv proc~c_ommp_set_default_matv->proc~ommp_set_default_matv proc~c_ommp_bond_geomgrad C_ommp_bond_geomgrad proc~c_ommp_bond_geomgrad->proc~ommp_bond_geomgrad proc~c_ommp_get_opb_energy C_ommp_get_opb_energy proc~c_ommp_get_opb_energy->proc~ommp_get_opb_energy proc~c_ommp_get_urey_energy C_ommp_get_urey_energy proc~c_ommp_get_urey_energy->proc~ommp_get_urey_energy proc~create_tmat->proc~dipole_t proc~c_ommp_opb_geomgrad C_ommp_opb_geomgrad proc~c_ommp_opb_geomgrad->proc~ommp_opb_geomgrad proc~c_ommp_potential_mmpol2ext C_ommp_potential_mmpol2ext proc~c_ommp_potential_mmpol2ext->proc~ommp_potential_mmpol2ext proc~c_ommp_prepare_qm_ele_ene C_ommp_prepare_qm_ele_ene proc~c_ommp_prepare_qm_ele_ene->proc~electrostatic_for_ene proc~c_ommp_get_polelec_energy C_ommp_get_polelec_energy proc~c_ommp_get_polelec_energy->proc~ommp_get_polelec_energy proc~c_ommp_full_geomgrad C_ommp_full_geomgrad proc~c_ommp_full_geomgrad->proc~ommp_full_geomgrad proc~c_ommp_imptorsion_geomgrad C_ommp_imptorsion_geomgrad proc~c_ommp_imptorsion_geomgrad->proc~ommp_imptorsion_geomgrad proc~c_ommp_full_bnd_geomgrad C_ommp_full_bnd_geomgrad proc~c_ommp_full_bnd_geomgrad->proc~ommp_full_bnd_geomgrad proc~ommptest_fakeqm_linkatom_geomgrad ommptest_fakeqm_linkatom_geomgrad proc~ommptest_fakeqm_linkatom_geomgrad->proc~ommp_full_geomgrad proc~ommptest_fakeqm_linkatom_geomgrad->proc~ommp_qm_helper_vdw_geomgrad proc~ommptest_fakeqm_linkatom_geomgrad->proc~ommp_qm_helper_link_atom_geomgrad proc~ommp_set_external_field_nomm ommp_set_external_field_nomm proc~ommp_set_external_field_nomm->proc~ommp_set_external_field proc~angle_init->interface~mallocate proc~tortor_init->interface~mallocate proc~c_ommp_set_vdw_cutoff C_ommp_set_vdw_cutoff proc~c_ommp_set_vdw_cutoff->proc~ommp_set_vdw_cutoff proc~strbnd_terminate strbnd_terminate proc~strbnd_terminate->interface~mfree proc~strtor_terminate strtor_terminate proc~strtor_terminate->interface~mfree proc~opb_terminate opb_terminate proc~opb_terminate->interface~mfree proc~reverse_grp_tab->interface~mfree proc~reverse_grp_tab->interface~mallocate proc~reverse_grp_tab->proc~compress_list proc~imptorsion_terminate imptorsion_terminate proc~imptorsion_terminate->interface~mfree proc~remove_null_pol->interface~mfree proc~remove_null_pol->interface~mallocate proc~compress_list->interface~mfree proc~compress_list->interface~mallocate proc~topology_terminate topology_terminate proc~topology_terminate->interface~mfree proc~vdw_terminate vdw_terminate proc~vdw_terminate->interface~mfree proc~vdw_terminate->proc~nl_terminate proc~bond_terminate->interface~mfree proc~cyclic_spline cyclic_spline proc~cyclic_spline->interface~mfree proc~cyclic_spline->interface~mallocate proc~link_atom_angle_geomgrad->interface~mfree proc~link_atom_angle_geomgrad->interface~mallocate proc~urey_init->interface~mallocate proc~c_ommp_update_coordinates C_ommp_update_coordinates proc~c_ommp_update_coordinates->proc~update_coordinates proc~c_ommp_qm_helper_update_coord C_ommp_qm_helper_update_coord proc~c_ommp_qm_helper_update_coord->proc~ommp_qm_helper_update_coord proc~polarization_terminate polarization_terminate proc~polarization_terminate->interface~mfree proc~urey_terminate urey_terminate proc~urey_terminate->interface~mfree proc~strbnd_init->interface~mallocate proc~inversion_solver->interface~mfree proc~inversion_solver->interface~mallocate proc~nl_terminate->interface~mfree proc~vdw_set_pair->interface~mfree proc~vdw_set_pair->interface~mallocate proc~pitors_init->interface~mallocate proc~tortor_newmap->interface~mfree proc~tortor_newmap->interface~mallocate proc~tortor_newmap->proc~cyclic_spline proc~numerical_geomgrad numerical_geomgrad proc~numerical_geomgrad->proc~update_coordinates proc~angtor_terminate angtor_terminate proc~angtor_terminate->interface~mfree proc~tortor_terminate tortor_terminate proc~tortor_terminate->interface~mfree proc~topology_init->interface~mallocate proc~angle_terminate->interface~mfree proc~c_ommp_get_polar_mm C_ommp_get_polar_mm proc~c_ommp_get_polar_mm->interface~mallocate proc~mmpol_ommp_print_summary mmpol_ommp_print_summary proc~mmpol_ommp_print_summary->interface~mfree proc~mmpol_ommp_print_summary->interface~mallocate proc~sort_ivec sort_ivec proc~mmpol_ommp_print_summary->proc~sort_ivec proc~compress_data->interface~mallocate proc~adj_mat_from_conn->interface~mfree proc~adj_mat_from_conn->interface~mallocate proc~adj_mat_from_conn->proc~compress_list proc~sort_ivec_inplace sort_ivec_inplace proc~adj_mat_from_conn->proc~sort_ivec_inplace proc~qm_helper_link_atom_geomgrad qm_helper_link_atom_geomgrad proc~qm_helper_link_atom_geomgrad->interface~mfree proc~qm_helper_link_atom_geomgrad->interface~mallocate proc~qm_helper_link_atom_geomgrad->proc~link_atom_angle_geomgrad proc~qm_helper_link_atom_geomgrad->proc~link_atom_torsion_geomgrad proc~qm_helper_link_atom_geomgrad->proc~link_atom_bond_geomgrad proc~diis->interface~mfree proc~diis->interface~mallocate proc~c_ommp_init_qm_helper C_ommp_init_qm_helper proc~c_ommp_init_qm_helper->proc~ommp_init_qm_helper proc~update_coordinates_qmmm update_coordinates_qmmm proc~update_coordinates_qmmm->proc~ommp_update_link_atoms_position proc~update_coordinates_qmmm->proc~ommp_qm_helper_update_coord proc~update_coordinates_qmmm->proc~update_coordinates proc~c_ommp_qm_helper_vdw_geomgrad C_ommp_qm_helper_vdw_geomgrad proc~c_ommp_qm_helper_vdw_geomgrad->proc~ommp_qm_helper_vdw_geomgrad proc~c_ommp_update_link_atoms_position C_ommp_update_link_atoms_position proc~c_ommp_update_link_atoms_position->proc~ommp_update_link_atoms_position proc~ommptest_qm_helper_vdw_geomgrad ommptest_qm_helper_vdw_geomgrad proc~ommptest_qm_helper_vdw_geomgrad->proc~ommp_qm_helper_vdw_geomgrad proc~c_ommp_potential_mm2ext C_ommp_potential_mm2ext proc~c_ommp_potential_mm2ext->proc~ommp_potential_mm2ext proc~c_ommp_get_full_ele_energy C_ommp_get_full_ele_energy proc~c_ommp_get_full_ele_energy->proc~ommp_get_full_ele_energy proc~qm_helper_terminate qm_helper_terminate proc~qm_helper_terminate->interface~mfree proc~qm_helper_terminate->proc~topology_terminate proc~qm_helper_terminate->proc~vdw_terminate proc~electrostatics_terminate electrostatics_terminate proc~electrostatics_terminate->interface~mfree proc~sort_ivec_inplace->interface~mfree proc~sort_ivec_inplace->proc~sort_ivec proc~init_link_atom->interface~mallocate proc~merge_top merge_top proc~init_link_atom->proc~merge_top proc~torsion_terminate->interface~mfree proc~check_vdw_pairs->interface~mfree proc~check_vdw_pairs->interface~mallocate proc~sort_ivec->interface~mfree proc~sort_ivec->interface~mallocate proc~link_atom_torsion_geomgrad->interface~mfree proc~link_atom_torsion_geomgrad->interface~mallocate proc~c_ommp_qm_helper_vdw_energy C_ommp_qm_helper_vdw_energy proc~c_ommp_qm_helper_vdw_energy->proc~ommp_qm_helper_vdw_energy proc~link_atom_bond_geomgrad->interface~mfree proc~link_atom_bond_geomgrad->interface~mallocate proc~imptorsion_init->interface~mallocate proc~energy_mm_mm->proc~prepare_fixedelec proc~electrostatics_init->interface~mallocate proc~torsion_init->interface~mallocate proc~strtor_init->interface~mallocate proc~pitors_terminate pitors_terminate proc~pitors_terminate->interface~mfree proc~angtor_init->interface~mallocate proc~bond_init->interface~mallocate proc~bonded_terminate->proc~strbnd_terminate proc~bonded_terminate->proc~strtor_terminate proc~bonded_terminate->proc~opb_terminate proc~bonded_terminate->proc~imptorsion_terminate proc~bonded_terminate->proc~bond_terminate proc~bonded_terminate->proc~urey_terminate proc~bonded_terminate->proc~angtor_terminate proc~bonded_terminate->proc~tortor_terminate proc~bonded_terminate->proc~angle_terminate proc~bonded_terminate->proc~torsion_terminate proc~bonded_terminate->proc~pitors_terminate proc~c_ommp_print_summary_to_file C_ommp_print_summary_to_file proc~c_ommp_print_summary_to_file->proc~mmpol_ommp_print_summary proc~num_grd_print->proc~numerical_geomgrad proc~merge_top->proc~topology_init proc~mmpol_terminate mmpol_terminate proc~mmpol_terminate->proc~topology_terminate proc~mmpol_terminate->proc~vdw_terminate proc~mmpol_terminate->proc~electrostatics_terminate proc~mmpol_terminate->proc~bonded_terminate program~test_si_init test_SI_init program~test_si_init->proc~mmpol_ommp_print_summary program~test_si_init->proc~ommp_terminate_qm_helper program~test_si_init->proc~ommp_terminate proc~ommp_qm_helper_link_atom_geomgrad->proc~qm_helper_link_atom_geomgrad proc~numerical_geomgrad_qmmm numerical_geomgrad_qmmm proc~numerical_geomgrad_qmmm->proc~update_coordinates_qmmm proc~ommp_terminate_qm_helper->proc~qm_helper_terminate proc~c_ommp_terminate_qm_helper C_ommp_terminate_qm_helper proc~c_ommp_terminate_qm_helper->proc~qm_helper_terminate proc~add_screening_pair->proc~check_vdw_pairs proc~ommp_terminate->proc~mmpol_terminate proc~c_ommp_qm_helper_link_atom_geomgrad C_ommp_qm_helper_link_atom_geomgrad proc~c_ommp_qm_helper_link_atom_geomgrad->proc~ommp_qm_helper_link_atom_geomgrad proc~c_ommp_terminate C_ommp_terminate proc~c_ommp_terminate->proc~ommp_terminate

Contents

Source Code

fatal_error

Source Code

    subroutine fatal_error(message)
        !! Prints a message and exit from the program. This
        !! function should be used in all the conditions 
        !! where the program cannot proceed.

        implicit none
      
        character (len=*), intent(in) :: message
        !! Message to print before the program termination
        call ommp_message(message, OMMP_VERBOSE_LOW, 'stop')
        call ommp_message("Unrecoverable error in openMMPol &
                          &library. Exiting.", OMMP_VERBOSE_LOW, &
                          'stop')
        !! Close output file
        call close_output()

        !TODO call mmpol_terminate()

        !stop 1
        call exit(1)
    end subroutine fatal_error