Synopsis

This analyzer computes the time average of the total potential 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::MdPotentialEnergyAverage

Parameters

The parameter file format is:

interval           int
outputFileName     string
nSamplePerBlock    int

in which

interval	number of steps between data samples
outputFileName	name of output file
nSamplePerBlock	number of data samples per block average, if nSamplePerBlock > 0.

Output

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

At the end of the simulation, parameters are echoed to file {outputFileName}.prm and the average potential energy is output to {outputFileName}.ave