Syntax:
compute ID group-ID event/displace threshold
Examples:
compute 1 all event/displace 0.5
Description:
Define a computation that flags an "event" if any particle in the group has moved a distance greater than the specified threshold distance when compared to a previously stored reference state (i.e. the previous event). This compute is typically used in conjunction with the prd command, to detect if a transition to a new minimum energy basin has occurred.
This value calculated by the compute is equal to 0 if no particle has moved far enough, and equal to 1 if one or more particles have moved further than the threshold distance.
Output info:
The scalar value calculated by this compute is "intensive", meaning it is independent of the number of atoms in the simulation.
Restrictions:
This command can only be used if LAMMPS was built with the "prd" package. See the Making LAMMPS section for more info on packages.
Related commands:
Default: none