To run the DL_POLY_2 executable (DLPOLY.X) you will initially require three, possibly four, input data files, which you must create in the execute sub-directory, (or whichever sub-directory you keep the executable program.) The first of these is the CONTROL file (section 4.1.1), which indicates to DL_POLY_2 what kind of simulation you want to run, how much data you want to gather and for how long you want the job to run. The second file you need is the CONFIG file (section 4.1.2). This contains the atom positions and, depending on how the file was created (e.g. whether this is a configuration created from `scratch' or the end point of another run), the velocities also. The third file required is the FIELD file (section 4.1.3), which specifies the nature of the intermolecular interactions, the molecular topology and the atomic properties, such as charge and mass. Sometimes you will require a fourth file: TABLE (section 4.1.5), which contains the potential and force arrays for functional forms not available within DL_POLY_2 (usually because they are too complex e.g. spline potentials).
Examples of input files are found in the data sub-directory, which can be copied into the execute subdirectory using the select macro found in the execute sub-directory.
A successful run of DL_POLY_2 will generate several data files, which appear in the execute sub-directory. The most obvious one is the file OUTPUT (section 4.2.2), which provides an effective summary of the job run: the input information; starting configuration; instantaneous and rolling-averaged thermodynamic data; final configurations; radial distribution functions (RDFs); and job timing data. The OUTPUT file is human readable. Also present will be the restart files REVIVE (section 4.2.4) and REVCON (section 4.2.3). REVIVE contains the accumulated data for a number of thermodynamic quantities and RDFs, and is intended to be used as the input file for a following run. It is not human readable. The REVCON file contains the restart configuration i.e. the final positions, velocities and forces of the atoms when the run ended and is human readable. The STATIS file (section 4.2.7) contains a catalogue of instantaneous values of thermodynamic and other variables, in a form suitable for temporal or statistical analysis. Finally, the HISTORY file (section 4.2.1) provides a time ordered sequence of configurations to facilitate further analysis of the atomic motions. Depending on which version of the TRAJECT subroutine you compiled in the code, this file may be either formatted (human readable) or unformatted. You may move these output files back into the data sub-directory using the store macro found in the execute sub-directory.
Note that versions of DL_POLY_2 after 2.10 may also create the files RDFDAT and ZDNDAT, containing the RDF and Z-density data respectively. They are both human readable files.