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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 dpd command
</H3>
<P><B>Syntax:</B>
</P>
<PRE>compute ID group-ID dpd
</PRE>
<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
<LI>dpd = style name of this compute command
</UL>
<P><B>Examples:</B>
</P>
<PRE>compute 1 all dpd
</PRE>
<P><B>Description:</B>
</P>
<P>Define a computation that accumulates the total internal conductive
energy (U_cond), the total internal mechanical energy (U_mech), the
total internal energy (U) and the <I>harmonic</I> average of the internal
temperature (dpdTheta) for the entire system of particles. See the
<A HREF = "compute_dpd_atom.html">compute dpd/atom</A> command if you want
per-particle internal energies and internal temperatures.
</P>
<P>The system internal properties are computed according to the following
relations:
</P>
<CENTER><IMG SRC = "Eqs/compute_dpd.jpg">
</CENTER>
<P>where N is the number of particles in the system
</P>
<HR>
<P><B>Output info:</B>
</P>
<P>This compute calculates a global vector of length 5 (U_cond, U_mech,
U, dpdTheta, N_particles), which can be accessed by indices 1-5. See
<A HREF = "Section_howto.html#howto_15">this section</A> for an overview of LAMMPS
output options.
</P>
<P>The vector values will be in energy and temperature <A HREF = "units.html">units</A>.
</P>
<P><B>Restrictions:</B>
</P>
<P>The compute <I>dpd</I> is only available if LAMMPS is built with the
USER-DPD package and requires the <A HREF = "atom_style.html">atom_style dpd</A>.
</P>
<P><B>Related commands:</B>
</P>
<P><A HREF = "compute_dpd_atom.html">compute dpd/atom</A>,
<A HREF = "thermo_style.html">thermo_style</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>
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