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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>
</CENTER>
<HR>
<H3>compute pe command
</H3>
<H3>compute pe/cuda command
</H3>
<P><B>Syntax:</B>
</P>
<PRE>compute ID group-ID pe keyword ...
</PRE>
<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
<LI>pe = style name of this compute command
<LI>zero or more keywords may be appended
<LI>keyword = <I>pair</I> or <I>bond</I> or <I>angle</I> or <I>dihedral</I> or <I>improper</I> or <I>kspace</I>
</UL>
<P><B>Examples:</B>
</P>
<PRE>compute 1 all pe
compute molPE all pe bond angle dihedral improper
</PRE>
<P><B>Description:</B>
</P>
<P>Define a computation that calculates the potential energy of the
entire system of atoms. The specified group must be "all". See the
<A HREF = "compute_pe_atom.html">compute pe/atom</A> command if you want per-atom
energies. These per-atom values could be summed for a group of atoms
via the <A HREF = "compute_reduce.html">compute reduce</A> command.
</P>
<P>The energy is calculated by the various pair, bond, etc potentials
defined for the simulation. If no extra keywords are listed, then the
potential energy is the sum of pair, bond, angle, dihedral, improper,
and kspace (long-range) energy. If any extra keywords are listed,
then only those components are summed to compute the potential energy.
</P>
<P>Various fixes can contribute to the total potential energy of the
system. See the doc pages for <A HREF = "fix.html">individual fixes</A> for
details. The <I>thermo</I> option of the
<A HREF = "compute_modify.html">compute_modify</A> command determines whether these
contributions are added into the computed potential energy. If no
keywords are specified the default is <I>yes</I>. If any keywords are
specified, the default is <I>no</I>.
</P>
<P>A compute of this style with the ID of "thermo_pe" is created when
LAMMPS starts up, as if this command were in the input script:
</P>
<PRE>compute thermo_pe all pe
</PRE>
<P>See the "thermo_style" command for more details.
</P>
<HR>
<P>Styles with a <I>cuda</I> suffix are functionally the same as the
corresponding style without the suffix. They have been optimized to
run faster, depending on your available hardware, as discussed in
<A HREF = "Section_accelerate.html">this section</A> of the manual. The accelerated
styles take the same arguments and should produce the same results,
except for round-off and precision issues.
</P>
<P>These accelerated styles are part of the "user-cuda" package. They
are only enabled if LAMMPS was built with that package. See the
<A HREF = "Section_start.html#start_3">Making LAMMPS</A> section for more info.
</P>
<P>You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
switch</A> when you invoke LAMMPS, or you can
use the <A HREF = "suffix.html">suffix</A> command in your input script.
</P>
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
instructions on how to use the accelerated styles effectively.
</P>
<HR>
<P><B>Output info:</B>
</P>
<P>This compute calculates a global scalar (the potential energy). This
value can be used by any command that uses a global scalar value from
a compute as input. See <A HREF = "Section_howto.html#howto_15">this section</A>
for an overview of LAMMPS output options.
</P>
<P>The scalar value calculated by this compute is "extensive". The
scalar value will be in energy <A HREF = "units.html">units</A>.
</P>
<P><B>Restrictions:</B> none
</P>
<P><B>Related commands:</B>
</P>
<P><A HREF = "compute_pe_atom.html">compute pe/atom</A>
</P>
<P><B>Default:</B> none
</P>
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