c CCLRC
Section 5.1
5.1.3.4
Closing the FIELD File
The FIELD file must be closed with the directive:
close
which signals the end of the force field data. Without this directive DL POLY 3 will abort.
5.1.4
The REFERENCE File
The REFERENCE has the same format and structure as CONFIG (see Section
the exception that imcon MUST BE = 0. REFERENCE may contain more or less particles than
CONFIG does and may have particles whith identities that are not defined in FIELD (see Section
). The positions of these particles are used to define the crystalline lattice sites to whitch the
particles in CONFIG compare during simulation when the defect detection option, defects, is used.
REFERENCE is read by the subroutine defects reference read.
5.1.5
The REVOLD File
This file contains statistics arrays from a previous job. It is not required if the current job is not
a continuation of a previous run (i.e. if the restart directive is not present in the CONTROL file
- see above). The file is unformatted and therefore not human readable. DL POLY 3 normally
produces the file REVIVE (see Section
) at the end of a job which contains the statistics data.
REVIVE should be copied to REVOLD before a continuation run commences. This may be done
by the copy macro supplied in the execute sub-directory of DL POLY 3 .
5.1.5.1
Format
The REVOLD file is unformatted. All variables appearing are written in native working precision
(see Section
) real representation. Nominally, integer quantities (e.g. the timestep number
nstep) are represented by the the nearest real number. The contents are as follows (the dimensions
of array variables are given in brackets, in terms of parameters from the setup module file - see
Section
record 1:
nstep
timestep of final configuration
numacc
number of configurations used in averages
numrdf
number of configurations used in rdf averages
numzdn
number of configurations used in Z-density averages
time
elapsed simulation time
tmst
elapsed simulation before averages were switched on
chit
thermostat related quantity (first)
chip
barostat related quantity
cint
thermostat related quantity (second)
record 2:
eta
scaling factors for simulation cell matrix elements (9)
record 3:
stpval
instantaneous values of thermodynamic variables (mxnstk)
record 4:
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