forked from lijiext/lammps
61 lines
2.0 KiB
HTML
61 lines
2.0 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 etotal/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 etotal/atom compute-ID
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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>etotal/atom = style name of this compute command
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<LI>compute-ID = ID of compute that calculates per-atom pairwise energy
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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 etotal/atom atomEng
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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 total energy (kinetic +
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pairwise) for each atom in a group. This can be output via the <A HREF = "dump.html">dump
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custom</A> command.
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</P>
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<P>IMPORTANT NOTE: The per-atom total energy does NOT include
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contributions due to bonds, angles, dihedrals, impropers that the atom
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is part of, or a long-range Coulombic contribution. The bond
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contribution can be computed separately via the <A HREF = "compute_ebond_atom.html">compute
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ebond/atom</A> command. Currently, there is no
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way in LAMMPS to calculate per-atom energy from angles, dihedrals,
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improper, or long-range interactions.
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</P>
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<P>The kinetic energy for each atom is computed the same way as in the
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<A HREF = "compute_ke_atom.html">compute ke/atom</A> command, namely as 1/2 m v^2.
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</P>
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<P>The pairwise energy for each atom is computed the same way as in the
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<A HREF = "compute_epair_atom.html">compute epair/atom</A> command. In fact, the
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last argument to this command is the ID of the epair/atom compute that
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performs this calculation.
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</P>
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<P><B>Restrictions:</B>
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</P>
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<P>Some pair potentials do not allow the calculation of per-atom energy
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and via the auxiliary <A HREF = "compute_epair_atom.html">compute epair/atom</A>
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compute that is an argument to this command.
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</P>
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<P><B>Related commands:</B>
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</P>
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<P><A HREF = "compute_epair_atom.html">compute epair/atom</A>
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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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