Homec4science
Diffusion lammps (efficient_neuronet) Browse

lammps/doc/min_style.html
1aeecfb0cfcfefficient_neuronet

Last Change
Raw File

min_style.html
View Options

<!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>min_style command &mdash; LAMMPS 15 Dec 2015 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 15 Dec 2015 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 &amp; 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 &amp; 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>
&nbsp;
</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> &raquo;</li>
<li>min_style 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="min-style-command">
<span id="index-0"></span><h1>min_style command<a class="headerlink" href="#min-style-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>min_style style
</pre></div>
</div>
<ul class="simple">
<li>style = <em>cg</em> or <em>hftn</em> or <em>sd</em> or <em>quickmin</em> or <em>fire</em></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>min_style cg
min_style fire
</pre></div>
</div>
</div>
<div class="section" id="description">
<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline"></a></h2>
<p>Choose a minimization algorithm to use when a <a class="reference internal" href="minimize.html"><em>minimize</em></a>
command is performed.</p>
<p>Style <em>cg</em> is the Polak-Ribiere version of the conjugate gradient (CG)
algorithm. At each iteration the force gradient is combined with the
previous iteration information to compute a new search direction
perpendicular (conjugate) to the previous search direction. The PR
variant affects how the direction is chosen and how the CG method is
restarted when it ceases to make progress. The PR variant is thought
to be the most effective CG choice for most problems.</p>
<p>Style <em>hftn</em> is a Hessian-free truncated Newton algorithm. At each
iteration a quadratic model of the energy potential is solved by a
conjugate gradient inner iteration. The Hessian (second derivatives)
of the energy is not formed directly, but approximated in each
conjugate search direction by a finite difference directional
derivative. When close to an energy minimum, the algorithm behaves
like a Newton method and exhibits a quadratic convergence rate to high
accuracy. In most cases the behavior of <em>hftn</em> is similar to <em>cg</em>,
but it offers an alternative if <em>cg</em> seems to perform poorly. This
style is not affected by the <a class="reference internal" href="min_modify.html"><em>min_modify</em></a> command.</p>
<p>Style <em>sd</em> is a steepest descent algorithm. At each iteration, the
search direction is set to the downhill direction corresponding to the
force vector (negative gradient of energy). Typically, steepest
descent will not converge as quickly as CG, but may be more robust in
some situations.</p>
<p>Style <em>quickmin</em> is a damped dynamics method described in
<a class="reference internal" href="#sheppard"><span>(Sheppard)</span></a>, where the damping parameter is related to the
projection of the velocity vector along the current force vector for
each atom. The velocity of each atom is initialized to 0.0 by this
style, at the beginning of a minimization.</p>
<p>Style <em>fire</em> is a damped dynamics method described in
<a class="reference internal" href="#bitzek"><span>(Bitzek)</span></a>, which is similar to <em>quickmin</em> but adds a variable
timestep and alters the projection operation to maintain components of
the velocity non-parallel to the current force vector. The velocity
of each atom is initialized to 0.0 by this style, at the beginning of
a minimization.</p>
<p>Either the <em>quickmin</em> and <em>fire</em> styles are useful in the context of
nudged elastic band (NEB) calculations via the <a class="reference internal" href="neb.html"><em>neb</em></a> command.</p>
<div class="admonition note">
<p class="first admonition-title">Note</p>
<p class="last">The damped dynamic minimizers use whatever timestep you have
defined via the <a class="reference internal" href="timestep.html"><em>timestep</em></a> command. Often they will
converge more quickly if you use a timestep about 10x larger than you
would normally use for dynamics simulations.</p>
</div>
<div class="admonition note">
<p class="first admonition-title">Note</p>
<p class="last">The <em>quickmin</em> and <em>fire</em> styles do not yet support the use of
the <a class="reference internal" href="fix_box_relax.html"><em>fix box/relax</em></a> command or minimizations
involving the electron radius in <a class="reference internal" href="pair_eff.html"><em>eFF</em></a> models.</p>
</div>
</div>
<div class="section" id="restrictions">
<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline"></a></h2>
<blockquote>
<div>none</div></blockquote>
</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="min_modify.html"><em>min_modify</em></a>, <a class="reference internal" href="minimize.html"><em>minimize</em></a>, <a class="reference internal" href="neb.html"><em>neb</em></a></p>
</div>
<div class="section" id="default">
<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline"></a></h2>
<div class="highlight-python"><div class="highlight"><pre>min_style cg
</pre></div>
</div>
<hr class="docutils" />
<p id="sheppard"><strong>(Sheppard)</strong> Sheppard, Terrell, Henkelman, J Chem Phys, 128, 134106
(2008). See ref 1 in this paper for original reference to Qmin in
Jonsson, Mills, Jacobsen.</p>
<p id="bitzek"><strong>(Bitzek)</strong> Bitzek, Koskinen, Gahler, Moseler, Gumbsch, Phys Rev Lett,
97, 170201 (2006).</p>
</div>
</div>
</div>
</div>
<footer>
<hr/>
<div role="contentinfo">
<p>
&copy; 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:'15 Dec 2015',
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>
c4science · Help