Synopsis

This analyzer calculates averages of the dimensions of the periodic boundary, for use in constant pressure simulations with a fluctuating boundary. It also optionally outputs block average values to file, writing averages of nSamplePerBlock values every nSamplePerBlock*interval time steps. Setting nSamplePerBlock == 0 disables output of block averages.

Parameters

The parameter file format is:

BoundaryAverage{
  interval           int
  outputFileName     string
  nSamplePerBlock    int
}

with parameters

interval	number of steps between data samples
outputFileName	name of output file
nSamplePerBlock	number of samples per block average written to file

Output

If nSamplePerBlock != 0, block averages are output duuring the simulation to a file named {outputFileName}.dat.

At the end of the simulation, parameters are echoed to file {outputFileName}.prm, and final results for average values are output to {outputFileName}.ave.