forked from lijiext/lammps
249 lines
8.7 KiB
HTML
249 lines
8.7 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>thermo 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>thermo 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="thermo-command">
|
||
|
|
<span id="index-0"></span><h1>thermo command</h1>
|
||
|
|
<div class="section" id="syntax">
|
||
|
|
<h2>Syntax</h2>
|
||
|
|
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">thermo</span> <span class="n">N</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<ul class="simple">
|
||
|
|
<li>N = output thermodynamics every N timesteps</li>
|
||
|
|
<li>N can be a variable (see below)</li>
|
||
|
|
</ul>
|
||
|
|
</div>
|
||
|
|
<div class="section" id="examples">
|
||
|
|
<h2>Examples</h2>
|
||
|
|
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">thermo</span> <span class="mi">100</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
</div>
|
||
|
|
<div class="section" id="description">
|
||
|
|
<h2>Description</h2>
|
||
|
|
<p>Compute and print thermodynamic info (e.g. temperature, energy,
|
||
|
|
pressure) on timesteps that are a multiple of N and at the beginning
|
||
|
|
and end of a simulation. A value of 0 will only print thermodynamics
|
||
|
|
at the beginning and end.</p>
|
||
|
|
<p>The content and format of what is printed is controlled by the
|
||
|
|
<a class="reference internal" href="thermo_style.html"><span class="doc">thermo_style</span></a> and
|
||
|
|
<a class="reference internal" href="thermo_modify.html"><span class="doc">thermo_modify</span></a> commands.</p>
|
||
|
|
<p>Instead of a numeric value, N can be specifed as an <a class="reference internal" href="variable.html"><span class="doc">equal-style variable</span></a>, which should be specified as v_name, where
|
||
|
|
name is the variable name. In this case, the variable is evaluated at
|
||
|
|
the beginning of a run to determine the next timestep at which
|
||
|
|
thermodynamic info will be written out. On that timestep, the
|
||
|
|
variable will be evaluated again to determine the next timestep, etc.
|
||
|
|
Thus the variable should return timestep values. See the stagger()
|
||
|
|
and logfreq() and stride() math functions for <a class="reference internal" href="variable.html"><span class="doc">equal-style variables</span></a>, as examples of useful functions to use in
|
||
|
|
this context. Other similar math functions could easily be added as
|
||
|
|
options for <a class="reference internal" href="variable.html"><span class="doc">equal-style variables</span></a>.</p>
|
||
|
|
<p>For example, the following commands will output thermodynamic info at
|
||
|
|
timesteps 0,10,20,30,100,200,300,1000,2000,etc:</p>
|
||
|
|
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">variable</span> <span class="n">s</span> <span class="n">equal</span> <span class="n">logfreq</span><span class="p">(</span><span class="mi">10</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span><span class="mi">10</span><span class="p">)</span>
|
||
|
|
<span class="n">thermo</span> <span class="n">v_s</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
</div>
|
||
|
|
<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="thermo_style.html"><span class="doc">thermo_style</span></a>, <a class="reference internal" href="thermo_modify.html"><span class="doc">thermo_modify</span></a></p>
|
||
|
|
</div>
|
||
|
|
<div class="section" id="default">
|
||
|
|
<h2>Default</h2>
|
||
|
|
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">thermo</span> <span class="mi">0</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
</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>
|