Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F108768683
compute_epair_atom.html
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Fri, Apr 18, 08:51
Size
1 KB
Mime Type
text/html
Expires
Sun, Apr 20, 08:51 (2 d)
Engine
blob
Format
Raw Data
Handle
25645523
Attached To
rLAMMPS lammps
compute_epair_atom.html
View Options
<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.
</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 I,J 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 interact and only one of them is in the compute group,
the energy of the pairwise interaction is included in the per-atom
energy of the atom in the group.
</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>
</P>
<P>Some pair potentials do not allow the calculation of per-atom energy
via this command. An error will be generated if this is the case.
</P>
<P><B>Related commands:</B> none
</P>
<P><B>Default:</B> none
</P>
</HTML>
Event Timeline
Log In to Comment