Page 135

c CCLRC

Section 6.2

6.2.3

Module Files

The DL POLY 3 module files contain all global variables (scalars and arrays) and parameters as
well as some general methods and generic functions intrinsically related to the purpose or/and
contents of the specific module. The file-names and the methods or/and functions developed in
them have self-explanatory names. More information of their purpose can be found in their headers.

The rest of files in DL POLY 3 are dependent on the module files in various ways. The dependency
relation to a module file is explicitly stated in the declaration part of the code.

6.2.4

General Files

The DL POLY 3 general files are common to both VV and LFV flavour of the DL POLY 3 code.
In most cases, they have self-explanatory names as their order is matched as closely as possible
to that occurring in the main segment of the code - dl poly vv and dl poly lfv for the VV
and LFV flavour respectively. Only the first five files are exception of that rule; warning and
error are important reporting subroutines that have call points at various places in the code,
and numeric container, kinetic container and spme container are containers of simple
functions and subroutines related in some way to their purpose in the code.

Only one explicit internal dependence between files in this group exists: ewald spme forces
depends on parallel fft.

6.2.5

VV and LFV Specific Files

There are two types of files in these groups. The first type implements the specific integration
scheme as file-names are finished with the flavour they develop. The second type is related to the
specificity of the involved integration scheme but the files serve other general purposes as those in
the general files group. Files with the same names in both groups differ very little and serve the
same purpose. Names are self-explanatory.

6.2.6

Comments on MPI Handling

Only a few files make explicit calls to MPI routines:
comms module read config
pass shared units update shared units
export atomic data deport atomic data
metal ld export parallel fft exchange grid
defects reference read defects reference export defects write
trajectory write system revive.
The rest of the files that use MPI functionality in any way make implicit calls via generic functions
developed in comms module.

6.2.7

Comments on setup module

The most important module, by far, is setup module, which holds the most important global
parameters and variables (some of which serve as "parameters" for global array bounds, set in
set bounds). A brief account of these is given below:

123