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c CCLRC

Section 5.1

5.1

The INPUT Files

REFERENCE*

CONTROL

FIELD

CONFIG

TABLE*

REVOLD*

RDFDAT*

OUTPUT

HISTORY*

REVCON

DEFECTS*

STATIS

ZDNDAT*

REVIVE

Figure 5.1: DL POLY 3 input (left) and output (right) files. Note: files marked with an asterisk
are non-mandatory.

DL POLY 3 requires six input files named CONTROL, CONFIG, FIELD, TABLE REFERENCE
and REVOLD. The first three files are mandatory, whereas TABLE is used only to input certain
kinds of pair potentials, and is not always required. REFERENCE is required only if defect detec-
tion is switched on in CONTROL. REVOLD is required only if the job represents a continuation
of a previous job. In the following sections we describe the form and content of these files.

5.1.1

The CONTROL File

The CONTROL file is read by the subroutine read control and defines the control variables for
running a DL POLY 3 job. (It is also read by the subroutine scan control in the set bounds
routine.) It makes extensive use of directives and keywords. Directives are character strings
that appear as the first entry on a data record (or line) and which invoke a particular operation or
provide numerical parameters. Also associated with each directive may be one or more keywords,
which may qualify a particular directive by, for example, adding extra options. Directives can
appear in any order in the CONTROL file, except for the finish directive which marks the end of
the file. Some of the directives are mandatory (for example the timestep directive that defines