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compute_ebond_atom.html
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<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>
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<H3>compute ebond/atom command
</H3>
<P><B>Syntax:</B>
</P>
<PRE>compute ID group-ID ebond/atom
</PRE>
<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
<LI>ebond/atom = style name of this compute command
</UL>
<P><B>Examples:</B>
</P>
<PRE>compute 1 all ebond/atom
</PRE>
<P><B>Description:</B>
</P>
<P>Define a computation that computes the per-atom bond energy for each
atom in a group. This can be output via the <A HREF = "dump.html">dump custom</A>
command.
</P>
<P>The bond energy for each atom is computed by looping over its
neighbors and computing the energy associated with the defined
<A HREF = "pair_style.html">pair_style</A> command for each IJ pair (divided by 2).
Thus the sum of per-atom energy for all atoms should give the total
pairwise energy of the system.
</P>
<P>If two atoms are bonded and only one of them is in the compute group,
the energy of the bond is included in the per-atom energy of the atom
in the group.
</P>
<P>Computation of per-atom bond energy requires a loop thru the bond list
and inter-processor communication, so it can be inefficient to
compute/dump this quantity too frequently or to have multiple
compute/dump commands, each of a <I>ebond/atom</I> style.
</P>
<P><B>Restrictions:</B> none
</P>
<P><B>Related commands:</B> none
</P>
<P><B>Default:</B> none
</P>
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