Synopsis

This analyzer computes the time average of the virial pressure, and optionally outputs block averages over the course of the simulation.

Note the output from this does not include the kinetic contribution to the pressure, which is simply kT times the number of atoms per unit volume.

See also: McMd::McPressureAverage

Parameters

The parameter file format is:

McPressureAverage{
  interval           int
  outputFileName     string
  nSamplePerBlock    int
}

in which

interval	number of steps between data samples
outputFileName	name of output file
nSamplePerBlock	number of data samples per block average, if nSamplePerBlock > 0.

Output

During the simulation, if nSamplePerBlock > 0, block averages of the pressure are output to {outputFileName}.dat every nSamplePerBlock*interval time steps.

At the end of the simulation:

parameters are echoed to file {outputFileName}.prm
pressure is output to {outputFileName}.ave