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)