Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F93179258
compute_ebond_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
Tue, Nov 26, 19:36
Size
1 KB
Mime Type
text/html
Expires
Thu, Nov 28, 19:36 (2 d)
Engine
blob
Format
Raw Data
Handle
22583334
Attached To
rLAMMPS lammps
compute_ebond_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 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>
Event Timeline
Log In to Comment