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<title>compute ackland/atom command — LAMMPS 15 May 2015 version documentation</title>
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<li>compute ackland/atom command</li>
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<div class="section" id="compute-ackland-atom-command">
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<span id="index-0"></span><h1>compute ackland/atom command<a class="headerlink" href="#compute-ackland-atom-command" title="Permalink to this headline">¶</a></h1>
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<div class="section" id="syntax">
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<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
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<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID ackland/atom
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</pre></div>
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</div>
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<ul class="simple">
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<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
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<li>ackland/atom = style name of this compute command</li>
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</ul>
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<div class="section" id="examples">
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<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
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<div class="highlight-python"><div class="highlight"><pre>compute 1 all ackland/atom
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</pre></div>
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</div>
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</div>
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<div class="section" id="description">
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<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
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<p>Defines a computation that calculates the local lattice structure
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according to the formulation given in <a class="reference internal" href="#ackland"><span>(Ackland)</span></a>.</p>
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<p>In contrast to the <a class="reference internal" href="compute_centro_atom.html"><em>centro-symmetry parameter</em></a> this method is stable against
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temperature boost, because it is based not on the distance between
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particles but the angles. Therefore statistical fluctuations are
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averaged out a little more. A comparison with the Common Neighbor
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Analysis metric is made in the paper.</p>
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<p>The result is a number which is mapped to the following different
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lattice structures:</p>
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<ul class="simple">
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<li>0 = UNKNOWN</li>
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<li>1 = BCC</li>
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<li>2 = FCC</li>
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<li>3 = HCP</li>
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<li>4 = ICO</li>
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</ul>
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<p>The neighbor list needed to compute this quantity is constructed each
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time the calculation is performed (i.e. each time a snapshot of atoms
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is dumped). Thus it can be inefficient to compute/dump this quantity
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too frequently or to have multiple compute/dump commands, each of
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which computes this quantity.-</p>
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<p><strong>Output info:</strong></p>
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<p>This compute calculates a per-atom vector, which can be accessed by
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any command that uses per-atom values from a compute as input. See
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<a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of
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LAMMPS output options.</p>
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</div>
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<div class="section" id="restrictions">
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<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
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<p>This compute is part of the USER-MISC package. It is only enabled if
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LAMMPS was built with that package. See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
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<p>The per-atom vector values will be unitless since they are the
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integers defined above.</p>
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</div>
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<div class="section" id="related-commands">
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<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
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<p><a class="reference internal" href="compute_centro_atom.html"><em>compute centro/atom</em></a></p>
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<p><strong>Default:</strong> none</p>
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<hr class="docutils" />
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<p id="ackland"><strong>(Ackland)</strong> Ackland, Jones, Phys Rev B, 73, 054104 (2006).</p>
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