c CCLRC
Section 5.2
Note the RDFDAT file is optional and appears when the print rdf option is specified in the
CONTROL file.
5.2.7
The ZDNDAT File
This is a formatted file containing the Z-density data. Its contents are as follows:
record 1
cfgname
a72
configuration name
record 2
ntpatm
integer
number of unique atom types profiled in file
mxgrdf
integer
number of grid points in the Z-density function
There follow the data for each individual Z-density function, i.e. ntpatm times. The data supplied
are as follows:
first record
atname
a8
unique atom name
following records (mxgrdf records)
z
real
distance in z direction (°
A)
(z)
real
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.
5.2.8
The STATIS File
The file is formatted, with integers as "i10" and reals as "e14.6". It is written by the subroutine
statistics collect. It consists of two header records followed by many data records of statistical
data.
record 1
cfgname
a72
configuration name
record 2
string
a8
energy units
Data records
Subsequent lines contain the instantaneous values of statistical variables dumped from the array
stpval. A specified number of entries of stpval are written in the format "(1p,5e14.6)". The
number of array elements required (determined by the parameter mxnstk in the setup module
file) is
mxnstk 27 + ntpatm (number of unique atomic sites) +
9 (stress tensor elements) +
9 (if constant pressure simulation requested)
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