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<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
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<div class="section" id="compute-pair-command">
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<span id="index-0"></span><h1>compute pair command<a class="headerlink" href="#compute-pair-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 pair pstyle evalue
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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>pair = style name of this compute command</li>
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<li>pstyle = style name of a pair style that calculates additional values</li>
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<li>evalue = <em>epair</em> or <em>evdwl</em> or <em>ecoul</em> or blank (optional setting)</li>
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</ul>
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</div>
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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 pair gauss
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compute 1 all pair lj/cut/coul/cut ecoul
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compute 1 all pair reax
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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>Define a computation that extracts additional values calculated by a
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pair style, sums them across processors, and makes them accessible for
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output or further processing by other commands. The group specified
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for this command is ignored.</p>
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<p>The specified <em>pstyle</em> must be a pair style used in your simulation
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either by itself or as a sub-style in a <a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid or hybrid/overlay</em></a> command.</p>
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<p>The <em>evalue</em> setting is optional; it may be left off the command. All
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pair styles tally a potential energy <em>epair</em> which may be broken into
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two parts: <em>evdwl</em> and <em>ecoul</em> such that <em>epair</em> = <em>evdwl</em> + <em>ecoul</em>.
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If the pair style calculates Coulombic interactions, their energy will
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be tallied in <em>ecoul</em>. Everything else (whether it is a Lennard-Jones
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style van der Waals interaction or not) is tallied in <em>evdwl</em>. If
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<em>evalue</em> is specified as <em>epair</em> or left out, then <em>epair</em> is stored
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as a global scalar by this compute. This is useful when using
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<a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid</em></a> if you want to know the portion
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of the total energy contributed by one sub-style. If <em>evalue</em> is
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specfied as <em>evdwl</em> or <em>ecoul</em>, then just that portion of the energy
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is stored as a global scalar.</p>
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<p>Some pair styles tally additional quantities, e.g. a breakdown of
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potential energy into a dozen or so components is tallied by the
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<a class="reference internal" href="pair_reax.html"><em>pair_style reax</em></a> commmand. These values (1 or more)
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are stored as a global vector by this compute. See the doc page for
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<a class="reference internal" href="pair_style.html"><em>individual pair styles</em></a> for info on these values.</p>
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<p><strong>Output info:</strong></p>
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<p>This compute calculates a global scalar which is <em>epair</em> or <em>evdwl</em> or
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<em>ecoul</em>. If the pair style supports it, it also calculates a global
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vector of length >= 1, as determined by the pair style. These values
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can be used by any command that uses global scalar or vector values
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from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
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options.</p>
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<p>The scalar and vector values calculated by this compute are
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“extensive”.</p>
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<p>The scalar value will be in energy <a class="reference internal" href="units.html"><em>units</em></a>. The vector
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values will typically also be in energy <a class="reference internal" href="units.html"><em>units</em></a>, but
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see the doc page for the pair style for details.</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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<blockquote>
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<div>none</div></blockquote>
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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_pe.html"><em>compute pe</em></a></p>
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</div>
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<div class="section" id="default">
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<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
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<p>The default for <em>evalue</em> is <em>epair</em>.</p>
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