active.out

This file contains the simulation time \(t\) and uncertainty \(\sigma_f\) for each step of the MD simulation that has been checked during active learning. This file is generated when the active keyword is invoked, which also controls the frequency with which to check the uncertainty.

The time and uncertainty are written to this file whether or not the uncertainty exceeds the threshold \(\delta\). The uncertainty is NaN when a model gives forces that are not finite.

File format

There are two columns in this file:

column   1 2
quantity t s

where the first column is the time in fs, and the second is the observed uncertainty in eV/Å.