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c CCLRC

Section 5.2

5.2.3

The OUTPUT File

The job output consists of 7 sections: Header; Simulation control specifications; Force field specifi-
cation; System specification; Summary of the initial configuration; Simulation progress; Sample of
the final configuration; Summary of statistical data; and Radial distribution functions and Z-density
profile. These sections are written by different subroutines at various stages of a job. Creation of
the OUTPUT file always results from running DL POLY 3 . It is meant to be a human readable
file, destined for hardcopy output.

5.2.3.1

Header

Gives the DL POLY 3 version number, the number of processors in use, the link-cell algorithm in
use and a title for the job as given in the header line of the input file CONTROL. This part of the
file is written from the subroutines dl poly , set bounds and read control.

5.2.3.2

Simulation Control Specifications

Echoes the input from the CONTROL file. Some variables may be reset if illegal values were
specified in the CONTROL file. This part of the file is written from the subroutine read control.

5.2.3.3

Force Field Specification

Echoes the FIELD file. A warning line will be printed if the system is not electrically neutral. This
warning will appear immediately before the non-bonded short-range potential specifications. This
part of the file is written from the subroutine read field.

5.2.3.4

System Specification

Echoes system name, periodic boundary specification, the cell vectors and volume, some initial
estimates of long-range corrections the energy and pressure (if appropriate) and degrees of freedom
break-down list. This part of the file is written from the subroutines read config, system init
and set temperature.

5.2.3.5

Summary of the Initial Configuration

This part of the file is written from the main subroutine dl poly . It states the initial configuration
of (a maximum of) 20 atoms in the system. The configuration information given is based on the
value of levcfg in the CONFIG file. If levcfg is 0 (or 1) positions (and velocities) of the 20 atoms
are listed. If levcfg is 2 forces are also written out.

5.2.3.6

Simulation Progress

This part of the file is written by the DL POLY 3 root segment dl poly . The header line is
printed at the top of each page as:

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