Homec4science
Diffusion lammps (lammps-icms) Browse

lammps/doc/compute_dpd_atom.html
3bbf2592a472lammps-icms

Last Change
Raw File

compute_dpd_atom.html
View Options

<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 dpd/atom command
</H3>
<P><B>Syntax:</B>
</P>
<PRE>compute ID group-ID dpd/atom
</PRE>
<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
<LI>dpd/atom = style name of this compute command
</UL>
<P><B>Examples:</B>
</P>
<P>compute 1 all dpd/atom
</P>
<P><B>Description:</B>
</P>
<P>Define a computation that accesses the per-particle internal
conductive energy (u_cond), internal mechanical energy (u_mech) and
internal temperatures (dpdTheta) for each particle in a group. See
the <A HREF = "compute_dpd.html">compute dpd</A> command if you want the total
internal conductive energy, the total internal mechanical energy, and
average internal temperature of the entire system or group of dpd
particles.
</P>
<P><B>Output info:</B>
</P>
<P>This compute calculates a per-particle array with 3 columns (u_cond,
u_mech, dpdTheta), which can be accessed by indices 1-3 by any command
that uses per-particle values from a compute as input. See
<A HREF = "Section_howto.html#howto_15">Section_howto15</A> for an overview of
LAMMPS output options.
</P>
<P>The per-particle array values will be in energy (u_cond, u_mech) and
temperature (dpdTheta) <A HREF = "units.html">units</A>.
</P>
<P><B>Restrictions:</B>
</P>
<P>The compute <I>dpd/atom</I> is only available if LAMMPS is built with the
USER-DPD package.
</P>
<P><B>Related commands:</B>
</P>
<P><A HREF = "dump.html">dump custom</A>, <A HREF = "compute_dpd.html">compute dpd</A>
</P>
<P><B>Default:</B> none
</P>
<HR>
<A NAME = "Larentzos"></A>
<P><B>(Larentzos)</B> J.P. Larentzos, J.K. Brennan, J.D. Moore, and
W.D. Mattson, "LAMMPS Implementation of Constant Energy Dissipative
Particle Dynamics (DPD-E)", ARL-TR-6863, U.S. Army Research
Laboratory, Aberdeen Proving Ground, MD (2014).
</P>
<!-- PAGE BREAK -->
</HTML>
c4science · Help