init_md.c

    /* space for keeping restriction info, if any */
    if ( control->restrict_bonds )
    {
        sfree( workspace->restricted, "Finalize_Workspace::workspace->restricted" );
        sfree( workspace->restricted_list, "Finalize_Workspace::workspace->restricted_list" );
    }

#if defined(TEST_FORCES)
    sfree( workspace->dDelta, "Finalize_Workspace::workspace->dDelta" );
    sfree( workspace->f_ele, "Finalize_Workspace::workspace->f_ele" );
    sfree( workspace->f_vdw, "Finalize_Workspace::workspace->f_vdw" );
    sfree( workspace->f_bo, "Finalize_Workspace::workspace->f_bo" );
    sfree( workspace->f_be, "Finalize_Workspace::workspace->f_be" );
    sfree( workspace->f_lp, "Finalize_Workspace::workspace->f_lp" );
    sfree( workspace->f_ov, "Finalize_Workspace::workspace->f_ov" );
    sfree( workspace->f_un, "Finalize_Workspace::workspace->f_un" );
    sfree( workspace->f_ang, "Finalize_Workspace::workspace->f_ang" );
    sfree( workspace->f_coa, "Finalize_Workspace::workspace->f_coa" );
    sfree( workspace->f_pen, "Finalize_Workspace::workspace->f_pen" );
    sfree( workspace->f_hb, "Finalize_Workspace::workspace->f_hb" );
    sfree( workspace->f_tor, "Finalize_Workspace::workspace->f_tor" );
    sfree( workspace->f_con, "Finalize_Workspace::workspace->f_con" );
    sfree( workspace->f_tot, "Finalize_Workspace::workspace->f_tot" );

    sfree( workspace->rcounts, "Finalize_Workspace::workspace->rcounts" );
    sfree( workspace->displs, "Finalize_Workspace::workspace->displs" );
    sfree( workspace->id_all, "Finalize_Workspace::workspace->id_all" );
    sfree( workspace->f_all, "Finalize_Workspace::workspace->f_all" );
#endif
}


static void Finalize_Lists( control_params * const control, reax_list ** const lists )
{
    int i;

    for ( i = 0; i < LIST_N; ++i )
    {
        Delete_List( lists[i] );
        sfree( lists[i], "Finalize_Lists::lists[i]" );
    }
}


static void Finalize_MPI_Datatypes( mpi_datatypes * const mpi_data )
{
    int ret;

    Deallocate_MPI_Buffers( mpi_data );

    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 );
}