Synopsis

This analyzer compute average nonbonded pair energy for particular pairs of species.

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::PairEnergyAverage

Parameters

The parameter file format is:

PairEnergyAverage{
  interval           int
  outputFileName     string
  nSamplePerBlock    int
  pairs              Array<int> [2]
}

in which

interval	number of steps between data samples
outputFileName	name of output file
nSamplePerBlock	number of samples per block average
pairs	pairs is an array that stores two atom type indices

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.