MdEnergyAnalyzer

Synopsis

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

See also

McMd::MdEnergyAnalyzer

Parameters

The parameter file format is:

MdEnergyAnalyzer{
  interval            int
  outputFileName      string
  [nSamplePerBlock    int]
  [coulombComponents  bool]
}

with parameters

interval	number of steps between data samples
outputFileName	name of output file
nSamplePerBlock	number of samples per block average (optional: default = 0)
coulombComponents	true iff r-space and k-space recorded separately (optional: default = false)

The parameter nSamplePerBlock is optional, and defaults to nSamplePerBlock == 0 if absent, denoting no output of block averages.

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