Synopsis

This analyzer computes the time average of the total kinetic energy, and optionally outputs block averages over the course of the simulation. If nSamplePerBlock > 0, block averages of nSamplePerBlock sampled values are output during the simulation, every nSamplePerBlock*interval time steps.

See also: McMd::MdKineticEnergyAverage

Parameters

The parameter file format is:

MdKineticEnergyAverage{
  interval           int
  outputFileName     string
  nSamplePerBlock    int
} 

with parameters

interval	number of steps between data samples
outputFileName	name of output file
nSamplePerBlock	number of data samples per block average, if nSamplePerBlock > 0. If nSamplePerBlock == 0, no block averages are output.

Output

During the simulation, if nSamplePerBlock > 0, block averages of the kinetic energy are output to {outputFileName}.dat every nSamplePerBlock*interval time steps.

At the end of the simulation:

parameters are echoed to file {outputFileName}.prm
the average kinetic energy and information about error analysis is output to {outputFileName}.ave