compute_event_displace.html
No OneTemporary
Actions

Subscribers

None

File Metadata

	<HTML>
	<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A>
	</CENTER>






	<HR>

	<H3>compute event/displace command
	</H3>
	<P><B>Syntax:</B>
	</P>
	<PRE>compute ID group-ID event/displace threshold
	</PRE>
	<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
	<LI>event/displace = style name of this compute command
	<LI>threshold = minimum distance anyparticle must move to trigger an event (distance units)
	</UL>
	<P><B>Examples:</B>
	</P>
	<PRE>compute 1 all event/displace 0.5
	</PRE>
	<P><B>Description:</B>
	</P>
	<P>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 <A HREF = "prd.html">prd</A> command, to detect if a transition
	to a new minimum energy basin has occurred.
	</P>
	<P>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.
	</P>
	<P><B>Output info:</B>
	</P>
	<P>The scalar value calculated by this compute is "intensive", meaning it
	is independent of the number of atoms in the simulation.
	</P>
	<P><B>Restrictions:</B> none
	</P>
	<P><B>Related commands:</B>
	</P>
	<P><A HREF = "prd.html">prd</A>
	</P>
	<P><B>Default:</B> none
	</P>
	</HTML>