MdPressureAverage

Synopsis

This analyzer computes the time average of the pressure, and optionally outputs block averages over the course of the simulation, if nSamplePerBlock > 0.

See also

McMd::MdPressureAverage

Parameters

The parameter file format is:

MdPressureAverage{
  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. If nSamplePerBlock == 0, no block averages are output.

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
• the average pressure and error analysis info is output to {outputFileName}.ave