Summary of Statistical Data

This portion of the OUTPUT file is written from the subroutine RESULT. The number of time-steps used in the collection of statistics is given. Then the averages over the production portion of the run are given for the variables described in the previous section. The root mean square variation in these variables follow on the next two lines. The energy and pressure units are as for the preceeding section.

Also provided in this section is an estimate of the diffusion coefficient for the different species in the simulation, which is determined from a single time origin and is therefore very approximate. Accurate determinations of the diffusion coefficients can be obtained using the MSD utility program, which processes the HISTORY file (see chapter 7).

If an NPT or N $\mbox{$\underline{\underline{\bf\sigma}}$}$T simulation is performed the OUTPUT file also provides the mean stress (pressure) tensor and mean simulation cell vectors.