init_md.c

    ret = MPI_Type_free( &mpi_data->mpi_atom_type );
    Check_MPI_Error( ret, __FILE__, __LINE__ );
    ret = MPI_Type_free( &mpi_data->boundary_atom_type );
    Check_MPI_Error( ret, __FILE__, __LINE__ );
    ret = MPI_Type_free( &mpi_data->mpi_rvec );
    Check_MPI_Error( ret, __FILE__, __LINE__ );
    ret = MPI_Type_free( &mpi_data->mpi_rvec2 );
    Check_MPI_Error( ret, __FILE__, __LINE__ );
    ret = MPI_Type_free( &mpi_data->restart_atom_type );
    Check_MPI_Error( ret, __FILE__, __LINE__ );

    MPI_Comm_free( &mpi_data->comm_mesh3D );
}


/* Deallocate top-level data structures, close file handles, etc.
 *
 */
void Finalize( reax_system * const system, control_params * const control,
        simulation_data * const data, storage * const workspace, reax_list ** const lists,
        output_controls * const out_control, mpi_datatypes * const mpi_data,
        const int output_enabled )
{
    if ( control->tabulate )
    {
        Finalize_LR_Lookup_Table( system, control, workspace, mpi_data );
    }

    if ( output_enabled == TRUE )
    {
        Finalize_Output_Files( system, control, out_control );
    }

    Finalize_Lists( control, lists );

    Finalize_Workspace( system, control, workspace );

    Finalize_Simulation_Data( system, control, data, out_control );

    Finalize_System( system, control, data );

    Finalize_MPI_Datatypes( mpi_data );
}