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Format

The REVOLD file is unformatted. All variables appearing are written in native real*8 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 DL_PARAMS.INC file - see section 8.1.1).


record 1:

nstep timestep of final configuration
numacc number of configurations used in averages
numrdf number of configurations used in rdf averages
chit relaxation time of thermostat
chip relaxation time of barostat
conint conserved quantity for selected ensemble
nzden number of configurations used in z density
record 2:
eta scaling factors for simulation cell matrix elements (9)
record 3:
stpval instantaneous values of thermodynamic variables(mxnstk)
record 4:
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$\times$mxnstk)
record 9:
xx0 x component of atomic displacement (MSD) (mxatms)
yy0 y component of atomic displacement (MSD) (mxatms)
zz0 z component of atomic displacement (MSD) (mxatms)
record 10:
xxs x-coordinates of tether points (mxatms)
yys y-coordinates of tether points (mxatms)
zzs z-coordinates of tether points (mxatms)
record 11:
rdf (Optional) RDF array (mxrdf$\times$mxvdw)
record 12:
zdens (Optional) z-density array (mxrdf$\times$mxsvdw)


next up previous contents index
Next: Further Comments Up: The REVOLD File Previous: The REVOLD File   Contents   Index
W Smith 2003-05-12