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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>compute force/tally command</li>
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<div class="section" id="compute-force-tally-command">
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<span id="index-0"></span><h1>compute force/tally command<a class="headerlink" href="#compute-force-tally-command" title="Permalink to this headline">¶</a></h1>
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</div>
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<div class="section" id="compute-heat-flux-tally-command">
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<h1>compute heat/flux/tally command<a class="headerlink" href="#compute-heat-flux-tally-command" title="Permalink to this headline">¶</a></h1>
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</div>
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<div class="section" id="compute-pe-tally-command">
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<h1>compute pe/tally command<a class="headerlink" href="#compute-pe-tally-command" title="Permalink to this headline">¶</a></h1>
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</div>
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<div class="section" id="compute-stress-tally-command">
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<h1>compute stress/tally command<a class="headerlink" href="#compute-stress-tally-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 style group2-ID
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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>style = <em>force/tally</em> or <em>pe/tally</em> or <em>stress/tally</em></li>
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<li>group2-ID = group ID of second (or same) group</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 lower force/tally upper
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compute 1 left pe/tally right
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compute 1 lower stress/tally lower
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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 calculates properties between two groups of
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atoms by accumulating them from pairwise non-bonded computations. The
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two groups can be the same. This is similar to <a class="reference internal" href="compute_group_group.html"><em>compute group/group</em></a> only that the data is
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accumulated directly during the non-bonded force computation. The
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computes <em>force/tally</em>, <em>pe/tally</em>, <em>stress/tally</em>, and
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<em>heat/flux/tally</em> are primarily provided as example how to program
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additional, more sophisticated computes using the tally mechanism.</p>
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<hr class="docutils" />
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<p>The pairwise contributions are computing via a callback that the
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compute registers with the non-bonded pairwise force computation.
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This limits the use to systems that have no bonds, no Kspace, and no
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manybody interactions. On the other hand, the computation does not
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have to compute forces or energies a second time and thus can be much
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more efficient. The callback mechanism allows to write more complex
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pairwise property computations.</p>
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<hr class="docutils" />
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<p><strong>Output info:</strong></p>
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<p>Compute <em>pe/tally</em> calculates a global scalar (the energy) and a per
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atom scalar (the contributions of the single atom to the global
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scalar). Compute <em>force/tally</em> calculates a global scalar (the force
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magnitude) and a per atom 3-element vector (force contribution from
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each atom). Compute <em>stress/tally</em> calculates a global scalar
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(average of the diagonal elements of the stress tensor) and a per atom
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vector (the 6 elements of stress tensor contributions from the
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individual atom).</p>
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<p>Both the scalar and vector values calculated by this compute are
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“extensive”.</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-TALLY package. It is only enabled
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if 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>Not all pair styles can be evaluated in a pairwise mode as required by
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this compute. For example, 3-body and other many-body potentials,
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such as <a class="reference internal" href="pair_tersoff.html"><em>Tersoff</em></a> and
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<a class="reference internal" href="pair_sw.html"><em>Stillinger-Weber</em></a> cannot be used. <a class="reference internal" href="pair_eam.html"><em>EAM</em></a>
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potentials only include the pair potential portion of the EAM
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interaction when used by this compute, not the embedding term. Also
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bonded or Kspace interactions do not contribute to this compute.</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 href="#id1"><span class="problematic" id="id2">*</span></a>compute group/group*_compute_group_group.html, <a href="#id3"><span class="problematic" id="id4">*</span></a>compute
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heat/flux*_compute_heat_flux.html</p>
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<p><strong>Default:</strong> none</p>
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