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rLAMMPS lammps
compute_etotal_atom.html
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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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