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