Homec4science
Diffusion lammps (lammm-devel) Browse

lammps/doc/USER/atc/man_control_thermal.html
f4cfe7b89326lammm-devel

Last Change
Raw File

man_control_thermal.html
View Options

<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "http://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
<html xmlns="http://www.w3.org/1999/xhtml">
<head>
<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
<title>ATC: fix_modify AtC control thermal</title>
<link href="tabs.css" rel="stylesheet" type="text/css"/>
<link href="doxygen.css" rel="stylesheet" type="text/css"/>
</head>
<body>
<!-- Generated by Doxygen 1.6.1 -->
<div class="navigation" id="top">
<div class="tabs">
<ul>
<li><a href="index.html"><span>Main&nbsp;Page</span></a></li>
<li class="current"><a href="pages.html"><span>Related&nbsp;Pages</span></a></li>
<li><a href="namespaces.html"><span>Namespaces</span></a></li>
<li><a href="annotated.html"><span>Classes</span></a></li>
<li><a href="files.html"><span>Files</span></a></li>
<li><a href="dirs.html"><span>Directories</span></a></li>
</ul>
</div>
</div>
<div class="contents">
<h1><a class="anchor" id="man_control_thermal">fix_modify AtC control thermal </a></h1><h2><a class="anchor" id="syntax">
syntax</a></h2>
<p>fix_modify AtC control thermal &lt;control_type&gt; &lt;optional_args&gt;</p>
<ul>
<li>control_type (string) = none | rescale | hoover | flux<br/>
</li>
</ul>
<p>fix_modify AtC control thermal rescale &lt;frequency&gt; <br/>
</p>
<ul>
<li>frequency (int) = time step frequency for applying velocity rescaling <br/>
</li>
</ul>
<p>fix_modify AtC control thermal hoover <br/>
</p>
<p>fix_modify AtC control thermal flux &lt;boundary_integration_type(optional)&gt; &lt;face_set_id(optional)&gt;<br/>
</p>
<ul>
<li>boundary_integration_type (string) = faceset | interpolate<br/>
</li>
<li>face_set_id (string), optional = id of boundary face set, if not specified (or not possible when the atomic domain does not line up with mesh boundaries) defaults to an atomic-quadrature approximate evaulation, does not work with interpolate<br/>
</li>
</ul>
<h2><a class="anchor" id="examples">
examples</a></h2>
<p><code> fix_modify AtC control thermal none </code> <br/>
<code> fix_modify AtC control thermal rescale 10 </code> <br/>
<code> fix_modify AtC control thermal hoover </code> <br/>
<code> fix_modify AtC control thermal flux </code> <br/>
<code> fix_modify AtC control thermal flux faceset bndy_faces </code> <br/>
</p>
<h2><a class="anchor" id="description">
description</a></h2>
<p>Sets the energy exchange mechansim from the finite elements to the atoms, managed through a control algorithm. Rescale computes a scale factor for each atom to match the finite element temperature. Hoover is a Gaussian least-constraint isokinetic thermostat enforces that the nodal restricted atomic temperature matches the finite element temperature. Flux is a similar mode, but rather adds energy to the atoms based on conservation of energy. Hoover and flux allows the prescription of sources or fixed temperatures on the atoms. </p>
<h2><a class="anchor" id="restrictions">
restrictions</a></h2>
<p>only for be used with specific transfers : thermal (rescale, hoover, flux), two_temperature (flux) <br/>
rescale not valid with time filtering activated </p>
<h2><a class="anchor" id="related">
related</a></h2>
<h2><a class="anchor" id="default">
default</a></h2>
<p>none<br/>
rescale frequency is 1<br/>
flux boundary_integration_type is interpolate </p>
</div>
<hr size="1"/><address style="text-align: right;"><small>Generated on 21 Aug 2013 for ATC by&nbsp;
<a href="http://www.doxygen.org/index.html">
<img class="footer" src="doxygen.png" alt="doxygen"/></a> 1.6.1 </small></address>
</body>
</html>
c4science · Help