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Section 4.2
2. the configuration energy of the final structure expressed in DL POLY units 1.3.10 (format
F20).
4.2.5
The REVIVE File
This file is unformatted and written by the subroutine revive. It contains the accumulated statistical data. It is updated whenever the file REVCON is updated (see previous section). REVIVE
should be renamed REVOLD to continue a simulation from one job to the next. This is done by
the copy macro supplied in the execute directory of DL POLY Classic. In addition, to continue a
simulation from a previous job the restart keyword must be included in the CONTROL file.
The format of the REVIVE file is identical to the REVOLD file described in section 4.1.4.
4.2.6
The RDFDAT File
This is a formatted file containing em Radial Distribution Function (RDF) data. Its contents are
as follows:
record 1
cfgname
record 2
ntpvdw
mxrdf
character (A80)
configuration name
integer (i10)
integer (i10)
number of RDFs in file
number of data points in each RDF
There follow the data for each individual RDF i.e. ntpvdw times. The data supplied are as
follows:
first record
atname 1
character (A8)
first atom name
atname 2
character (A8)
second atom name
following records (mxrdf records)
radius
real (e14)
interatomic distance (A)
g(r)
real (e14)
RDF at given radius.
Note the RDFDAT file is optional and appears when the print rdf option is specified in the
CONTROL file.
4.2.7
The ZDNDAT File
This is a formatted file containing the Z-density data. Its contents are as follows:
record 1
cfgname
character (A80)
configuration name
record 2
mxrdf
integer (i10)
number of data points in the Z-density function
following records (mxrdf records)
z
real (e14)
distance in z direction (A)
ρ(z)
real (e14)
Z-density at given height z
Note the ZDNDAT file is optional and appears when the print rdf option is specified in the
CONTROL file.
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