McEnergyAnalyzer

Synopsis

This analyzer computes the average of the total potential energy, and optionally outputs block averages during the simulation, if nSamplePerBlock > 0.

See also

McMd::McEnergyAnalyzer

Parameters

The parameter file format is:

McEnergyAnalyzer{
  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

Output

During the simulation, if nSamplePerBlock > 0, block averages are output to the file {outputFileName}.dat. In this case a description of the format of this *.dat file, indicating a label for the data in each column, is output to the file {outputFileName}.fmt. If nSamplePerBlock == 0, this file is not created.

At the end of the simulation:

• parameters are echoed to file {outputFileName}.prm
• average values and errors for each component of energy are output to {outputFileName}.ave.
• Information about heirarchical error analysis is output to {outputFileName}.aer