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<div class="section" id="compute-dpd-command">
<span id="index-0"></span><h1>compute dpd command<a class="headerlink" href="#compute-dpd-command" title="Permalink to this headline"></a></h1>
<div class="section" id="syntax">
<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline"></a></h2>
<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID dpd
</pre></div>
</div>
<ul class="simple">
<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
<li>dpd = style name of this compute command</li>
</ul>
</div>
<div class="section" id="examples">
<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline"></a></h2>
<div class="highlight-python"><div class="highlight"><pre>compute 1 all dpd
</pre></div>
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<div class="section" id="description">
<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline"></a></h2>
<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 <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"><em>compute dpd/atom</em></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="Eqs/compute_dpd.jpg" class="align-center" src="Eqs/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, dpdTheta, N_particles), which can be accessed by indices 1-5. See
<a class="reference internal" href="Section_howto.html#howto-15"><span>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"><em>units</em></a>.</p>
</div>
<div class="section" id="restrictions">
<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline"></a></h2>
<p>The compute <em>dpd</em> is only available if LAMMPS is built with the
USER-DPD package and requires the <a class="reference internal" href="atom_style.html"><em>atom_style dpd</em></a>.</p>
</div>
<div class="section" id="related-commands">
<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline"></a></h2>
<p><a class="reference internal" href="compute_dpd_atom.html"><em>compute dpd/atom</em></a>,
<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></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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