forked from lijiext/lammps
63 lines
2.0 KiB
HTML
63 lines
2.0 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 cluster/atom command
|
|
</H3>
|
|
<P><B>Syntax:</B>
|
|
</P>
|
|
<PRE>compute ID group-ID cluster/atom cutoff
|
|
</PRE>
|
|
<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
|
|
<LI>cluster/atom = style name of this compute command
|
|
<LI>cutoff = distance within which to label atoms as part of same cluster (distance units)
|
|
</UL>
|
|
<P><B>Examples:</B>
|
|
</P>
|
|
<PRE>compute 1 all cluster/atom 1.0
|
|
</PRE>
|
|
<P><B>Description:</B>
|
|
</P>
|
|
<P>Define a computation that assigns each atom a cluster ID.
|
|
</P>
|
|
<P>A cluster is defined as a set of atoms, each of which is within the
|
|
cutoff distance from one or more other atoms in the cluster. If an
|
|
atom has no neighbors within the cutoff distance, then it is a 1-atom
|
|
cluster. The ID of every atom in the cluster will be the smallest
|
|
atom ID of any atom in the cluster.
|
|
</P>
|
|
<P>Only atoms in the compute group are clustered and assigned cluster
|
|
IDs. Atoms not in the compute group are assigned a cluster ID = 0.
|
|
</P>
|
|
<P>The neighbor list needed to compute this quantity is constructed each
|
|
time the calculation is performed (i.e. each time a snapshot of atoms
|
|
is dumped). Thus it can be inefficient to compute/dump this quantity
|
|
too frequently or to have multiple compute/dump commands, each of a
|
|
<I>clsuter/atom</I> style.
|
|
</P>
|
|
<P><B>Output info:</B>
|
|
</P>
|
|
<P>This compute calculates a per-atom vector, which can be accessed by
|
|
any command that uses per-atom values from a compute as input. See
|
|
<A HREF = "Section_howto.html#4_15">this section</A> for an overview of LAMMPS
|
|
output options.
|
|
</P>
|
|
<P>The per-atom vector values will be an ID > 0, as explained above.
|
|
</P>
|
|
<P><B>Restrictions:</B> none
|
|
</P>
|
|
<P><B>Related commands:</B>
|
|
</P>
|
|
<P><A HREF = "compute_coord_atom.html">compute coord/atom</A>
|
|
</P>
|
|
<P><B>Default:</B> none
|
|
</P>
|
|
</HTML>
|