MdVirialStressTensorAverage

Synopsis

This analyzer computes time averages of the components of the virial stress tensor.

BUG: This analyzer reads in the nSamplePerBlock, but does not do anything with it, and does not output block averages.

See also

McMd::MdVirialStressTensorAverage

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 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 and the average of each stress component is output to {outputFileName}.dat