McExternalEnergyAverage

Synopsis

This analyzer computes the average of the total covalent bond energy, and optionally outputs block averages.

Parameters

The parameter file format is:

McExternalEnergyAverage{
  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 every interval*nSamplePerBlock. Every block average is an average of nSamplePerBlock data values, in which values are calculated every interval time steps.

At the end of the simulation:

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