forked from lijiext/lammps
273 lines
10 KiB
HTML
273 lines
10 KiB
HTML
|
|
||
|
|
|
||
|
|
<!DOCTYPE html>
|
||
|
|
<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
|
||
|
|
<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
|
||
|
|
<head>
|
||
|
|
<meta charset="utf-8">
|
||
|
|
|
||
|
|
<meta name="viewport" content="width=device-width, initial-scale=1.0">
|
||
|
|
|
||
|
|
<title>pair_style mie/cut command — LAMMPS documentation</title>
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
<link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
<link rel="stylesheet" href="_static/sphinxcontrib-images/LightBox2/lightbox2/css/lightbox.css" type="text/css" />
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||
|
|
|
||
|
|
|
||
|
|
<script src="_static/js/modernizr.min.js"></script>
|
||
|
|
|
||
|
|
</head>
|
||
|
|
|
||
|
|
<body class="wy-body-for-nav" role="document">
|
||
|
|
|
||
|
|
<div class="wy-grid-for-nav">
|
||
|
|
|
||
|
|
|
||
|
|
<nav data-toggle="wy-nav-shift" class="wy-nav-side">
|
||
|
|
<div class="wy-side-nav-search">
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
<a href="Manual.html" class="icon icon-home"> LAMMPS
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
</a>
|
||
|
|
|
||
|
|
|
||
|
|
<div role="search">
|
||
|
|
<form id="rtd-search-form" class="wy-form" action="search.html" method="get">
|
||
|
|
<input type="text" name="q" placeholder="Search docs" />
|
||
|
|
<input type="hidden" name="check_keywords" value="yes" />
|
||
|
|
<input type="hidden" name="area" value="default" />
|
||
|
|
</form>
|
||
|
|
</div>
|
||
|
|
|
||
|
|
|
||
|
|
</div>
|
||
|
|
|
||
|
|
<div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
<ul>
|
||
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
|
||
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
|
||
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
|
||
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
|
||
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance & scalability</a></li>
|
||
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
|
||
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying & extending LAMMPS</a></li>
|
||
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
|
||
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||
|
|
</ul>
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
</div>
|
||
|
|
|
||
|
|
</nav>
|
||
|
|
|
||
|
|
<section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
|
||
|
|
|
||
|
|
|
||
|
|
<nav class="wy-nav-top" role="navigation" aria-label="top navigation">
|
||
|
|
<i data-toggle="wy-nav-top" class="fa fa-bars"></i>
|
||
|
|
<a href="Manual.html">LAMMPS</a>
|
||
|
|
</nav>
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
<div class="wy-nav-content">
|
||
|
|
<div class="rst-content">
|
||
|
|
<div role="navigation" aria-label="breadcrumbs navigation">
|
||
|
|
<ul class="wy-breadcrumbs">
|
||
|
|
<li><a href="Manual.html">Docs</a> »</li>
|
||
|
|
|
||
|
|
<li>pair_style mie/cut command</li>
|
||
|
|
<li class="wy-breadcrumbs-aside">
|
||
|
|
|
||
|
|
|
||
|
|
<a href="http://lammps.sandia.gov">Website</a>
|
||
|
|
<a href="Section_commands.html#comm">Commands</a>
|
||
|
|
|
||
|
|
</li>
|
||
|
|
</ul>
|
||
|
|
<hr/>
|
||
|
|
|
||
|
|
</div>
|
||
|
|
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||
|
|
<div itemprop="articleBody">
|
||
|
|
|
||
|
|
<div class="section" id="pair-style-mie-cut-command">
|
||
|
|
<span id="index-0"></span><h1>pair_style mie/cut command</h1>
|
||
|
|
</div>
|
||
|
|
<div class="section" id="pair-style-mie-cut-gpu-command">
|
||
|
|
<h1>pair_style mie/cut/gpu command</h1>
|
||
|
|
<div class="section" id="syntax">
|
||
|
|
<h2>Syntax</h2>
|
||
|
|
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">pair_style</span> <span class="n">mie</span><span class="o">/</span><span class="n">cut</span> <span class="n">cutoff</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<ul class="simple">
|
||
|
|
<li>cutoff = global cutoff for mie/cut interactions (distance units)</li>
|
||
|
|
</ul>
|
||
|
|
</div>
|
||
|
|
<div class="section" id="examples">
|
||
|
|
<h2>Examples</h2>
|
||
|
|
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">pair_style</span> <span class="n">mie</span><span class="o">/</span><span class="n">cut</span> <span class="mf">10.0</span>
|
||
|
|
<span class="n">pair_coeff</span> <span class="mi">1</span> <span class="mi">1</span> <span class="mf">0.72</span> <span class="mf">3.40</span> <span class="mf">23.00</span> <span class="mf">6.66</span>
|
||
|
|
<span class="n">pair_coeff</span> <span class="mi">2</span> <span class="mi">2</span> <span class="mf">0.30</span> <span class="mf">3.55</span> <span class="mf">12.65</span> <span class="mf">6.00</span>
|
||
|
|
<span class="n">pair_coeff</span> <span class="mi">1</span> <span class="mi">2</span> <span class="mf">0.46</span> <span class="mf">3.32</span> <span class="mf">16.90</span> <span class="mf">6.31</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
</div>
|
||
|
|
<div class="section" id="description">
|
||
|
|
<h2>Description</h2>
|
||
|
|
<p>The <em>mie/cut</em> style computes the Mie potential, given by</p>
|
||
|
|
<img alt="_images/pair_mie.jpg" class="align-center" src="_images/pair_mie.jpg" />
|
||
|
|
<p>Rc is the cutoff and C is a function that depends on the repulsive and
|
||
|
|
attractive exponents, given by:</p>
|
||
|
|
<img alt="_images/pair_mie2.jpg" class="align-center" src="_images/pair_mie2.jpg" />
|
||
|
|
<p>Note that for 12/6 exponents, C is equal to 4 and the formula is the
|
||
|
|
same as the standard Lennard-Jones potential.</p>
|
||
|
|
<p>The following coefficients must be defined for each pair of atoms
|
||
|
|
types via the <a class="reference internal" href="pair_coeff.html"><span class="doc">pair_coeff</span></a> command as in the examples
|
||
|
|
above, or in the data file or restart files read by the
|
||
|
|
<a class="reference internal" href="read_data.html"><span class="doc">read_data</span></a> or <a class="reference internal" href="read_restart.html"><span class="doc">read_restart</span></a>
|
||
|
|
commands, or by mixing as described below:</p>
|
||
|
|
<ul class="simple">
|
||
|
|
<li>epsilon (energy units)</li>
|
||
|
|
<li>sigma (distance units)</li>
|
||
|
|
<li>gammaR</li>
|
||
|
|
<li>gammaA</li>
|
||
|
|
<li>cutoff (distance units)</li>
|
||
|
|
</ul>
|
||
|
|
<p>The last coefficient is optional. If not specified, the global
|
||
|
|
cutoff specified in the pair_style command is used.</p>
|
||
|
|
<hr class="docutils" />
|
||
|
|
<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
|
||
|
|
<p>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
|
||
|
|
and cutoff distance for all of the mie/cut pair styles can be mixed.
|
||
|
|
If not explicity defined, both the repulsive and attractive gamma
|
||
|
|
exponents for different atoms will be calculated following the same
|
||
|
|
mixing rule defined for distances. The default mix value is
|
||
|
|
<em>geometric</em>. See the “pair_modify” command for details.</p>
|
||
|
|
<p>This pair style supports the <a class="reference internal" href="pair_modify.html"><span class="doc">pair_modify</span></a> shift
|
||
|
|
option for the energy of the pair interaction.</p>
|
||
|
|
<p>This pair style supports the <a class="reference internal" href="pair_modify.html"><span class="doc">pair_modify</span></a> tail
|
||
|
|
option for adding a long-range tail correction to the energy and
|
||
|
|
pressure of the pair interaction.</p>
|
||
|
|
<p>This pair style writes its information to <a class="reference internal" href="restart.html"><span class="doc">binary restart files</span></a>, so pair_style and pair_coeff commands do not need
|
||
|
|
to be specified in an input script that reads a restart file.</p>
|
||
|
|
<p>This pair style supports the use of the <em>inner</em>, <em>middle</em>, and <em>outer</em>
|
||
|
|
keywords of the <a class="reference internal" href="run_style.html"><span class="doc">run_style respa</span></a> command, meaning the
|
||
|
|
pairwise forces can be partitioned by distance at different levels of
|
||
|
|
the rRESPA hierarchy. See the <a class="reference internal" href="run_style.html"><span class="doc">run_style</span></a> command for
|
||
|
|
details.</p>
|
||
|
|
</div>
|
||
|
|
<hr class="docutils" />
|
||
|
|
<div class="section" id="restrictions">
|
||
|
|
<h2>Restrictions</h2>
|
||
|
|
<blockquote>
|
||
|
|
<div>none</div></blockquote>
|
||
|
|
</div>
|
||
|
|
<div class="section" id="related-commands">
|
||
|
|
<h2>Related commands</h2>
|
||
|
|
<p><a class="reference internal" href="pair_coeff.html"><span class="doc">pair_coeff</span></a></p>
|
||
|
|
<p><strong>Default:</strong> none</p>
|
||
|
|
<hr class="docutils" />
|
||
|
|
<p id="mie"><strong>(Mie)</strong> G. Mie, Ann Phys, 316, 657 (1903).</p>
|
||
|
|
<p id="avendano"><strong>(Avendano)</strong> C. Avendano, T. Lafitte, A. Galindo, C. S. Adjiman,
|
||
|
|
G. Jackson, E. Muller, J Phys Chem B, 115, 11154 (2011).</p>
|
||
|
|
</div>
|
||
|
|
</div>
|
||
|
|
|
||
|
|
|
||
|
|
</div>
|
||
|
|
</div>
|
||
|
|
<footer>
|
||
|
|
|
||
|
|
|
||
|
|
<hr/>
|
||
|
|
|
||
|
|
<div role="contentinfo">
|
||
|
|
<p>
|
||
|
|
© Copyright 2013 Sandia Corporation.
|
||
|
|
</p>
|
||
|
|
</div>
|
||
|
|
Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
|
||
|
|
|
||
|
|
</footer>
|
||
|
|
|
||
|
|
</div>
|
||
|
|
</div>
|
||
|
|
|
||
|
|
</section>
|
||
|
|
|
||
|
|
</div>
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
<script type="text/javascript">
|
||
|
|
var DOCUMENTATION_OPTIONS = {
|
||
|
|
URL_ROOT:'./',
|
||
|
|
VERSION:'',
|
||
|
|
COLLAPSE_INDEX:false,
|
||
|
|
FILE_SUFFIX:'.html',
|
||
|
|
HAS_SOURCE: true
|
||
|
|
};
|
||
|
|
</script>
|
||
|
|
<script type="text/javascript" src="_static/jquery.js"></script>
|
||
|
|
<script type="text/javascript" src="_static/underscore.js"></script>
|
||
|
|
<script type="text/javascript" src="_static/doctools.js"></script>
|
||
|
|
<script type="text/javascript" src="https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML"></script>
|
||
|
|
<script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/jquery-1.11.0.min.js"></script>
|
||
|
|
<script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/lightbox.min.js"></script>
|
||
|
|
<script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
<script type="text/javascript" src="_static/js/theme.js"></script>
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
<script type="text/javascript">
|
||
|
|
jQuery(function () {
|
||
|
|
SphinxRtdTheme.StickyNav.enable();
|
||
|
|
});
|
||
|
|
</script>
|
||
|
|
|
||
|
|
|
||
|
|
</body>
|
||
|
|
</html>
|