53 lines
1.5 KiB
HTML
53 lines
1.5 KiB
HTML
<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 a single particle 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 flag value calculates is equal to 0 if no particle has moved far
|
|
enough and 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>
|