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<title>compute pe/atom command &mdash; LAMMPS 15 Dec 2015 documentation</title>
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<div class="section" id="compute-pe-atom-command">
<span id="index-0"></span><h1>compute pe/atom command<a class="headerlink" href="#compute-pe-atom-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 pe/atom keyword ...
</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>pe/atom = style name of this compute command</li>
<li>zero or more keywords may be appended</li>
<li>keyword = <em>pair</em> or <em>bond</em> or <em>angle</em> or <em>dihedral</em> or <em>improper</em> or <em>kspace</em></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 pe/atom
compute 1 all pe/atom pair
compute 1 all pe/atom pair bond
</pre></div>
</div>
</div>
<div class="section" id="description">
<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline"></a></h2>
<p>Define a computation that computes the per-atom potential energy for
each atom in a group. See the <a class="reference internal" href="compute_pe.html"><em>compute pe</em></a> command if
you want the potential energy of the entire system.</p>
<p>The per-atom 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 energy. If any extra keywords are
listed, then only those components are summed to compute the potential
energy.</p>
<p>Note that the energy of each atom is due to its interaction with all
other atoms in the simulation, not just with other atoms in the group.</p>
<p>For an energy contribution produced by a small set of atoms (e.g. 4
atoms in a dihedral or 3 atoms in a Tersoff 3-body interaction), that
energy is assigned in equal portions to each atom in the set.
E.g. 1/4 of the dihedral energy to each of the 4 atoms.</p>
<p>The <a class="reference internal" href="dihedral_charmm.html"><em>dihedral_style charmm</em></a> style calculates
pairwise interactions between 1-4 atoms. The energy contribution of
these terms is included in the pair energy, not the dihedral energy.</p>
<p>The KSpace contribution is calculated using the method in
<a class="reference internal" href="compute_stress_atom.html#heyes"><span>(Heyes)</span></a> for the Ewald method and a related method for PPPM,
as specified by the <a class="reference internal" href="kspace_style.html"><em>kspace_style pppm</em></a> command.
For PPPM, the calcluation requires 1 extra FFT each timestep that
per-atom energy is calculated. Thie <a class="reference external" href="PDF/kspace.pdf">document</a>
describes how the long-range per-atom energy calculation is performed.</p>
<p>As an example of per-atom potential energy compared to total potential
energy, these lines in an input script should yield the same result
in the last 2 columns of thermo output:</p>
<div class="highlight-python"><div class="highlight"><pre>compute peratom all pe/atom
compute pe all reduce sum c_peratom
thermo_style custom step temp etotal press pe c_pe
</pre></div>
</div>
<div class="admonition note">
<p class="first admonition-title">Note</p>
<p class="last">The per-atom energy does not any Lennard-Jones tail corrections
invoked by the <a class="reference internal" href="pair_modify.html"><em>pair_modify tail yes</em></a> command, since
those are global contributions to the system energy.</p>
</div>
<p><strong>Output info:</strong></p>
<p>This compute calculates a per-atom vector, which can be accessed by
any command that uses per-atom values from a compute as input. See
<a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of
LAMMPS output options.</p>
<p>The per-atom vector values will be in energy <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>
</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_pe.html"><em>compute pe</em></a>, <a class="reference internal" href="compute_stress_atom.html"><em>compute stress/atom</em></a></p>
<p><strong>Default:</strong> none</p>
<hr class="docutils" />
<p id="heyes"><strong>(Heyes)</strong> Heyes, Phys Rev B 49, 755 (1994),</p>
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