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'' git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13800 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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<div class="section" id="fix-reax-bonds-command">
<span id="index-0"></span><h1>fix reax/bonds command<a class="headerlink" href="#fix-reax-bonds-command" title="Permalink to this headline"></a></h1>
</div>
<div class="section" id="fix-reax-c-bonds-command">
<h1>fix reax/c/bonds command<a class="headerlink" href="#fix-reax-c-bonds-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>fix ID group-ID reax/bonds Nevery filename
</pre></div>
</div>
<ul class="simple">
<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
<li>reax/bonds = style name of this fix command</li>
<li>Nevery = output interval in timesteps</li>
<li>filename = name of output file</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>fix 1 all reax/bonds 100 bonds.tatb
fix 1 all reax/c/bonds 100 bonds.reaxc
</pre></div>
</div>
</div>
<div class="section" id="description">
<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline"></a></h2>
<p>Write out the bond information computed by the ReaxFF potential
specified by <a class="reference internal" href="pair_reax.html"><em>pair_style reax</em></a> or <a class="reference internal" href="pair_reax_c.html"><em>pair_style reax/c</em></a> in the exact same format as the original
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stand-alone ReaxFF code of Adri van Duin. The bond information is
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written to <em>filename</em> on timesteps that are multiples of <em>Nevery</em>,
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including timestep 0. For time-averaged chemical species analysis,
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please see the <code class="xref doc docutils literal"><span class="pre">fix</span> <span class="pre">species</span></code> command.</p>
<p>The format of the output file should be self-explantory.</p>
</div>
<hr class="docutils" />
<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline"></a></h2>
<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>. None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
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are relevant to this fix. No global or per-atom quantities are stored
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by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>. No parameter of this fix can
be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</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 fix reax/bonds command requires that the <a class="reference internal" href="pair_reax.html"><em>pair_style reax</em></a> be invoked. This fix is part of the REAX
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package. It is only enabled if LAMMPS was built with that package,
which also requires the REAX library be built and linked with LAMMPS.
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The fix reax/c/bonds command requires that the <a class="reference internal" href="pair_reax_c.html"><em>pair_style reax/c</em></a> be invoked. This fix is part of the
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USER-REAXC package. It is only enabled if LAMMPS was built with that
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package. See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section
for more info.</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="pair_reax.html"><em>pair_style reax</em></a>, <a class="reference internal" href="pair_reax_c.html"><em>pair_style reax/c</em></a>, <a class="reference internal" href="fix_reaxc_species.html"><em>fix reax/c/species</em></a></p>
<p><strong>Default:</strong> none</p>
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