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rLAMMPS lammps
compute_ebond_atom.html
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<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 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.
</P>
<P>
The bond energy for each atom is computed by looping over the atoms it
is bonded to and computing the bond energy associated with the defined
<A
HREF =
"bond_style.html"
>
bond_style
</A>
command for each I-J bond (divided by 2).
Thus the sum of per-atom bond energy for all atoms should give the
total bond 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>
</HTML>
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