OutputPairEnergies

Synopsis

This analyzer outputs instantaneous values of the pair energy contributions for different atom type pairs.

See also

DdMd::OutputPairEnergies

Parameters

The parameter file format is:

OutputPairEnergies{
  interval           int
  outputFileName     string
}

with parameters

interval	number of steps between data samples
outputFileName	name of output file

Output

Values are output to {outputFileName}.dat every interval steps. The output format shows all nAtomType x nAtomType pair energies, in the formst:

iStep pair(0,0) pair(0,1) .... pair(0,nAtomType), pair(1,0), .... , pair(nAtomType, nAtomType)

where iStep is the MD step index. By construction pair(i,j) = pair(j,i).