c CCLRC
Section 5.1
sumval
average values of thermodynamic variables (mxnstk)
record 5:
ssqval
fluctuation (squared) of thermodynamic variables (mxnstk)
record 6:
zumval
running totals of thermodynamic variables (mxnstk)
record 7:
ravval
rolling averages of thermodynamic variables (mxnstk)
record 8:
stkval
stacked values of thermodynamic variables (mxstak×mxnstk)
record 9:
strcon
constraint bond stress (9)
record 10:
strpmf
pmf constraint stress (9)
record 11:
stress
atomic stress (9)
record 12: (Optional)
rdf
RDF array (mxgrdf×mxrdf)
record 13: (Optional)
zdens
Z-density array (mxgrdf×mxatyp)
5.1.5.2
Further Comments
Note that different versions of DL POLY 3 may have a different order of the above parameters or
include more or less such. Therefore a different versions of DL POLY 3 may render any existing
REVOLD file unreadable by the code.
5.1.6
The TABLE File
The TABLE file provides an alternative way of reading in the short range potentials - in tabular
form. This is particularly useful if an analytical form of the potential does not exist or is too
complicated to specify in the vdw generate subroutine. The table file is read by the subroutine
read table (see Chapter
The option of using tabulated potentials is specified in the FIELD file (see above). The specific
potentials that are to be tabulated are indicated by the use of the tab keyword on the record
defining the short range potential (see Table
5.1.6.1
The TABLE File Format
The file is free-formatted but blank and commented lines are not allowed.
5.1.6.2
Definitions of Variables
record 1
header
a100
file header
record 2
delpot
real
mesh resolution in °
A
102