McBondEnergyAverage

Synopsis

This analyzer computes the average of the total covalent bond energy, and optionally outputs block average values, if nSamplePerBlock > 0.

See also

McMd::McBondEnergyAverage

Parameters

The parameter file format is:

McBondEnergyAverage{
  interval           int
  outputFileName     string
  nSamplePerBlock    int
}

in which

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

Output

During the simulation, if nSamplePerBlock > 0, block averages are output to the file {outputFileName}.dat. If nSamplePerBlock == 0, this file is not created.

At the end of the simulation:

• parameters are echoed to file {outputFileName}.prm
• average bond energy and error analysis info are output to {outputFileName}.ave.