forked from lijiext/lammps
53 lines
1.6 KiB
HTML
53 lines
1.6 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 epair/atom command
|
|
</H3>
|
|
<P><B>Syntax:</B>
|
|
</P>
|
|
<PRE>compute ID group-ID epair/atom
|
|
</PRE>
|
|
<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
|
|
<LI>epair/atom = style name of this compute command
|
|
</UL>
|
|
<P><B>Examples:</B>
|
|
</P>
|
|
<PRE>compute 1 all epair/atom
|
|
</PRE>
|
|
<P><B>Description:</B>
|
|
</P>
|
|
<P>Define a computation that computes the per-atom pairwise energy for
|
|
each atom in a group. This can be output via the <A HREF = "dump.html">dump
|
|
custom</A> command.
|
|
</P>
|
|
<P>The pairwise 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>For force fields that include a contribution to the pairwise energy
|
|
that is computed as part of dihedral terms (i.e. 1-4 interactions),
|
|
this contribution is not included in the per-atom pairwise energy.
|
|
</P>
|
|
<P>Computation of per-atom pairwise energy requires a loop thru the
|
|
neighbor 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>epair/atom</I> style.
|
|
</P>
|
|
<P><B>Restrictions:</B> none
|
|
</P>
|
|
<P><B>Related commands:</B> none
|
|
</P>
|
|
<P><B>Default:</B> none
|
|
</P>
|
|
</HTML>
|