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lammps/doc/html/pair_write.html
Barak Hirshberg edca6eb4db this is a lost cause
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<div class="lammps_version">Version: <b>19 Nov 2024</b></div>
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<li class="toctree-l2 current"><a class="current reference internal" href="#">pair_write command</a><ul>
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
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<li class="toctree-l2"><a class="reference internal" href="thermo.html">thermo command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="third_order.html">third_order command</a></li>
<li class="toctree-l2"><a class="reference internal" href="timer.html">timer command</a></li>
<li class="toctree-l2"><a class="reference internal" href="timestep.html">timestep command</a></li>
<li class="toctree-l2"><a class="reference internal" href="uncompute.html">uncompute command</a></li>
<li class="toctree-l2"><a class="reference internal" href="undump.html">undump command</a></li>
<li class="toctree-l2"><a class="reference internal" href="unfix.html">unfix command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="variable.html">variable command</a></li>
<li class="toctree-l2"><a class="reference internal" href="velocity.html">velocity command</a></li>
<li class="toctree-l2"><a class="reference internal" href="write_coeff.html">write_coeff command</a></li>
<li class="toctree-l2"><a class="reference internal" href="write_data.html">write_data command</a></li>
<li class="toctree-l2"><a class="reference internal" href="write_dump.html">write_dump command</a></li>
<li class="toctree-l2"><a class="reference internal" href="write_restart.html">write_restart command</a></li>
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<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fix Styles</a></li>
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<p><span class="math notranslate nohighlight">\(\renewcommand{\AA}{\text{Å}}\)</span></p>
<section id="pair-write-command">
<span id="index-0"></span><h1>pair_write command<a class="headerlink" href="#pair-write-command" title="Link to this heading"></a></h1>
<section id="syntax">
<h2>Syntax<a class="headerlink" href="#syntax" title="Link to this heading"></a></h2>
<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="k">pair_write</span><span class="w"> </span><span class="n">itype</span><span class="w"> </span><span class="n">jtype</span><span class="w"> </span><span class="n">N</span><span class="w"> </span><span class="n">style</span><span class="w"> </span><span class="n">inner</span><span class="w"> </span><span class="n">outer</span><span class="w"> </span><span class="n">file</span><span class="w"> </span><span class="n">keyword</span><span class="w"> </span><span class="n">Qi</span><span class="w"> </span><span class="n">Qj</span>
</pre></div>
</div>
<ul class="simple">
<li><p>itype,jtype = 2 atom types (numeric or type label)</p></li>
<li><p>N = # of values</p></li>
<li><p>style = <em>r</em> or <em>rsq</em> or <em>bitmap</em></p></li>
<li><p>inner,outer = inner and outer cutoff (distance units)</p></li>
<li><p>file = name of file to write values to</p></li>
<li><p>keyword = section name in file for this set of tabulated values</p></li>
<li><p>Qi,Qj = 2 atom charges (charge units) (optional)</p></li>
</ul>
</section>
<section id="examples">
<h2>Examples<a class="headerlink" href="#examples" title="Link to this heading"></a></h2>
<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="k">pair_write</span><span class="w"> </span><span class="m">1</span><span class="w"> </span><span class="m">3</span><span class="w"> </span><span class="m">500</span><span class="w"> </span><span class="n">r</span><span class="w"> </span><span class="m">1.0</span><span class="w"> </span><span class="m">10.0</span><span class="w"> </span><span class="n">table.txt</span><span class="w"> </span><span class="n">LJ</span>
<span class="k">pair_write</span><span class="w"> </span><span class="m">1</span><span class="w"> </span><span class="m">1</span><span class="w"> </span><span class="m">1000</span><span class="w"> </span><span class="n">rsq</span><span class="w"> </span><span class="m">2.0</span><span class="w"> </span><span class="m">8.0</span><span class="w"> </span><span class="n">table.txt</span><span class="w"> </span><span class="n">Yukawa_1_1</span><span class="w"> </span><span class="o">-</span><span class="m">0.5</span><span class="w"> </span><span class="m">0.5</span>
<span class="k">labelmap</span><span class="w"> </span><span class="n">atom</span><span class="w"> </span><span class="m">1</span><span class="w"> </span><span class="n">C</span><span class="w"> </span><span class="m">2</span><span class="w"> </span><span class="n">H</span>
<span class="k">pair_write</span><span class="w"> </span><span class="n">C</span><span class="w"> </span><span class="n">H</span><span class="w"> </span><span class="m">500</span><span class="w"> </span><span class="n">r</span><span class="w"> </span><span class="m">1.0</span><span class="w"> </span><span class="m">10.0</span><span class="w"> </span><span class="n">table.txt</span><span class="w"> </span><span class="n">LJ</span>
</pre></div>
</div>
</section>
<section id="description">
<h2>Description<a class="headerlink" href="#description" title="Link to this heading"></a></h2>
<p>Write energy and force values to a file as a function of distance for
the currently defined pair potential. This is useful for plotting the
potential function or otherwise debugging its values. If the file
already exists, the table of values is appended to the end of the file
to allow multiple tables of energy and force to be included in one
file. In case a new file is created, the first line will be a comment
containing a “DATE:” and “UNITS:” tag with the current date and the
current <a class="reference internal" href="units.html"><span class="doc">units</span></a> setting as argument. For subsequent
invocations of the pair_write command, the current units setting is
compared against the entry in the file, if present, and pair_write
will refuse to add a table if the units are not the same.</p>
<p>The energy and force values are computed at distances from inner to
outer for 2 interacting atoms of type <em>itype</em> and <em>jtype</em>, using the
appropriate <a class="reference internal" href="pair_coeff.html"><span class="doc">pair_coeff</span></a> coefficients. If the style
is <em>r</em>, then N distances are used, evenly spaced in r; if the style is
<em>rsq</em>, N distances are used, evenly spaced in r^2.</p>
<p>For example, for N = 7, style = <em>r</em>, inner = 1.0, and outer = 4.0,
values are computed at r = 1.0, 1.5, 2.0, 2.5, 3.0, 3.5, 4.0.</p>
<p>If the style is <em>bitmap</em>, then 2^N values are written to the file in a
format and order consistent with how they are read in by the
<a class="reference internal" href="pair_coeff.html"><span class="doc">pair_coeff</span></a> command for pair style <em>table</em>. For
reasonable accuracy in a bitmapped table, choose N &gt;= 12, an <em>inner</em>
value that is smaller than the distance of closest approach of 2
atoms, and an <em>outer</em> value &lt;= cutoff of the potential.</p>
<p>If the pair potential is computed between charged atoms, the charges
of the pair of interacting atoms can optionally be specified. If not
specified, values of Qi = Qj = 1.0 are used.</p>
<p>The file is written in the format used as input for the
<a class="reference internal" href="pair_style.html"><span class="doc">pair_style</span></a> <em>table</em> option with <em>keyword</em> as the
section name. Each line written to the file lists an index number
(1-N), a distance (in distance units), an energy (in energy units),
and a force (in force units).</p>
</section>
<section id="restrictions">
<h2>Restrictions<a class="headerlink" href="#restrictions" title="Link to this heading"></a></h2>
<p>All force field coefficients for pair and other kinds of interactions
must be set before this command can be invoked.</p>
<p>Due to how the pairwise force is computed, an inner value &gt; 0.0 must
be specified even if the potential has a finite value at r = 0.0.</p>
<p>The <em>pair_write</em> command can only be used for pairwise additive
interactions for which a <cite>Pair::single()</cite> function can be and has
been implemented. This excludes for example manybody potentials
or TIP4P coulomb styles.</p>
</section>
<section id="related-commands">
<h2>Related commands<a class="headerlink" href="#related-commands" title="Link to this heading"></a></h2>
<p><a class="reference internal" href="pair_table.html"><span class="doc">pair_style table</span></a>,
<a class="reference internal" href="pair_style.html"><span class="doc">pair_style</span></a>, <a class="reference internal" href="pair_coeff.html"><span class="doc">pair_coeff</span></a></p>
</section>
<section id="default">
<h2>Default<a class="headerlink" href="#default" title="Link to this heading"></a></h2>
<p>none</p>
</section>
</section>
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