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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 etotal/atom command
</H3>
<P><B>Syntax:</B>
</P>
<PRE>compute ID group-ID etotal/atom compute-ID
</PRE>
<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
<LI>etotal/atom = style name of this compute command
<LI>compute-ID = ID of compute that calculates per-atom pairwise energy
</UL>
<P><B>Examples:</B>
</P>
<PRE>compute 1 all etotal/atom atomEng
</PRE>
<P><B>Description:</B>
</P>
<P>Define a computation that computes the total energy (kinetic +
pairwise) for each atom in a group. This can be output via the <A HREF = "dump.html">dump
custom</A> command.
</P>
<P>IMPORTANT NOTE: The per-atom total energy does NOT include
contributions due to bonds, angles, dihedrals, impropers that the atom
is part of, or a long-range Coulombic contribution. The bond
contribution can be computed separately via the <A HREF = "compute_ebond_atom.html">compute
ebond/atom</A> command. Currently, there is no
way in LAMMPS to calculate per-atom energy from angles, dihedrals,
improper, or long-range interactions.
</P>
<P>The kinetic energy for each atom is computed the same way as in the
<A HREF = "compute_ke_atom.html">compute ke/atom</A> command, namely as 1/2 m v^2.
</P>
<P>The pairwise energy for each atom is computed the same way as in the
<A HREF = "compute_epair_atom.html">compute epair/atom</A> command. In fact, the
last argument to this command is the ID of the epair/atom compute that
performs this calculation.
</P>
<P><B>Restrictions:</B>
</P>
<P>Some pair potentials do not allow the calculation of per-atom energy
and via the auxiliary <A HREF = "compute_epair_atom.html">compute epair/atom</A>
compute that is an argument to this command.
</P>
<P><B>Related commands:</B>
</P>
<P><A HREF = "compute_epair_atom.html">compute epair/atom</A>
</P>
<P><B>Default:</B> none
</P>
</HTML>
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