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<li><a class="reference internal" href="#">compute dpd command</a><ul>
<li><a class="reference internal" href="#syntax">Syntax</a></li>
<li><a class="reference internal" href="#examples">Examples</a></li>
<li><a class="reference internal" href="#description">Description</a></li>
<li><a class="reference internal" href="#restrictions">Restrictions</a></li>
<li><a class="reference internal" href="#related-commands">Related commands</a></li>
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<div class="section" id="compute-dpd-command">
<span id="index-0"></span><h1>compute dpd command</h1>
<div class="section" id="syntax">
<h2>Syntax</h2>
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">compute</span> <span class="n">ID</span> <span class="n">group</span><span class="o">-</span><span class="n">ID</span> <span class="n">dpd</span>
</pre></div>
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<ul class="simple">
<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><span class="doc">compute</span></a> command</li>
<li>dpd = style name of this compute command</li>
</ul>
</div>
<div class="section" id="examples">
<h2>Examples</h2>
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">compute</span> <span class="mi">1</span> <span class="nb">all</span> <span class="n">dpd</span>
</pre></div>
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<div class="section" id="description">
<h2>Description</h2>
<p>Define a computation that accumulates the total internal conductive
energy (U_cond), the total internal mechanical energy (U_mech), the
total chemical energy (U_chem) and the <em>harmonic</em> average of the internal
temperature (dpdTheta) for the entire system of particles. See the
<a class="reference internal" href="compute_dpd_atom.html"><span class="doc">compute dpd/atom</span></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>
<img alt="_images/compute_dpd.jpg" class="align-center" src="_images/compute_dpd.jpg" />
<p>where N is the number of particles in the system</p>
<hr class="docutils" />
<p><strong>Output info:</strong></p>
<p>This compute calculates a global vector of length 5 (U_cond, U_mech,
U_chem, dpdTheta, N_particles), which can be accessed by indices 1-5. See
<a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">this section</span></a> for an overview of LAMMPS
output options.</p>
<p>The vector values will be in energy and temperature <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
</div>
<div class="section" id="restrictions">
<h2>Restrictions</h2>
<p>This command is part of the USER-DPD package. It is only enabled if
LAMMPS was built with that package. See the <span class="xref std std-ref">Making LAMMPS</span> section for more info.</p>
<p>This command also requires use of the <a class="reference internal" href="atom_style.html"><span class="doc">atom_style dpd</span></a>
command.</p>
</div>
<div class="section" id="related-commands">
<h2>Related commands</h2>
<p><a class="reference internal" href="compute_dpd_atom.html"><span class="doc">compute dpd/atom</span></a>,
<a class="reference internal" href="thermo_style.html"><span class="doc">thermo_style</span></a></p>
<p><strong>Default:</strong> none</p>
<hr class="docutils" />
<p id="larentzos"><strong>(Larentzos)</strong> J.P. Larentzos, J.K. Brennan, J.D. Moore, and
W.D. Mattson, &#8220;LAMMPS Implementation of Constant Energy Dissipative
Particle Dynamics (DPD-E)&#8221;, ARL-TR-6863, U.S. Army Research
Laboratory, Aberdeen Proving Ground, MD (2014).</p>
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