Synopsis

This analyzer computes the average of the total covalent bond energy.

If nSamplePerBlock > 0, it outputs block average values every interval*nSamplePerBlock time steps. Each block average is an average of nSamplePerBlock values.

See also: DdMd::ExternalEnergyAverage

Parameters

The parameter file format is:

ExternalEnergyAverage{
  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.

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