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c CCLRC

Section 6.2

The configuration module defines all configuration related arrays (CONFIG) and is dependent
on kinds f90 only. However, it also develops an allocation method that is dependent on
setup module.

· inter-molecular interactions modules:: vdw module metal module

tersoff module three body module four body module

The intermolecular modules define all variables and potential arrays needed for the calculation
of the particular interaction in the DL POLY 3 scope. They depend on kinds f90. Their
allocation methods depend on setup module.

· intra-molecular and site-related interactions modules:: core shell module

constraints module pmf module tethers module
bonds module angles module dihedrals module inversions module

These modules define all variables and potential arrays needed for the calculation of the
particular interaction in the DL POLY 3 scope. They depend on kinds f90. Their allocation
methods depend on setup module.

· external field module:: external field module

This module defines all variables and potential arrays needed for the application of an exter-
nal field in the DL POLY 3 scope. It depends on kinds f90 and its allocation method on
setup module.

· statistics module:: statistics module

This module defines all variables and arrays needed for the statistical accountancy of a simula-
tion in DL POLY 3 . It depends on kinds f90 and its allocation method on setup module.

6.2.2

DL POLY 3 File Structure

Generally, the DL POLY 3 file structure can be divided into four groups as follows:

· module files in the source directory::

kinds f90 comms module setup module domains module
parse module site module config module
vdw module metal module metal module tersoff module three body module
four body module
core shell module constraints module pmf module tethers module
bonds module angles module dihedrals module inversions module
external field module statistics module defects module

· general files in the source directory::

warning error
numeric container kinetic container spme container
scan field scan config scan control set bounds
read control
vdw generate vdw table read metal generate
tersoff generate dihedrals 14 check read field read config
tag legend pass shared units pmf node set
build book intra
build excl intra

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