lammps/doc/compute_temp_partial.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>compute temp/partial command &mdash; 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 &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>compute temp/partial 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="compute-temp-partial-command">
<span id="index-0"></span><h1>compute temp/partial command<a class="headerlink" href="#compute-temp-partial-command" title="Permalink to this headline">¶</a></h1>
</div>
<div class="section" id="compute-temp-partial-cuda-command">
<h1>compute temp/partial/cuda command<a class="headerlink" href="#compute-temp-partial-cuda-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>compute ID group-ID temp/partial xflag yflag zflag
</pre></div>
</div>
<ul class="simple">
<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
<li>temp/partial = style name of this compute command</li>
<li>xflag,yflag,zflag = 0/1 for whether to exclude/include this dimension</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>compute newT flow temp/partial 1 1 0
</pre></div>
</div>
</div>
<div class="section" id="description">
<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
<p>Define a computation that calculates the temperature of a group of
atoms, after excluding one or more velocity components.  A compute of
this style can be used by any command that computes a temperature,
e.g. <a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a>, <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a>, etc.</p>
<p>The temperature is calculated by the formula KE = dim/2 N k T, where
KE = total kinetic energy of the group of atoms (sum of 1/2 m v^2),
dim = dimensionality of the simulation, N = number of atoms in the
group, k = Boltzmann constant, and T = temperature.  The calculation
of KE excludes the x, y, or z dimensions if xflag, yflag, or zflag =
0.  The dim parameter is adjusted to give the correct number of
degrees of freedom.</p>
<p>A kinetic energy tensor, stored as a 6-element vector, is also
calculated by this compute for use in the calculation of a pressure
tensor.  The formula for the components of the tensor is the same as
the above formula, except that v^2 is replaced by vx*vy for the xy
component, etc.  The 6 components of the vector are ordered xx, yy,
zz, xy, xz, yz.</p>
<p>The number of atoms contributing to the temperature is assumed to be
constant for the duration of the run; use the <em>dynamic</em> option of the
<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command if this is not the case.</p>
<p>The removal of velocity components by this fix is essentially
computing the temperature after a &#8220;bias&#8221; has been removed from the
velocity of the atoms.  If this compute is used with a fix command
that performs thermostatting then this bias will be subtracted from
each atom, thermostatting of the remaining thermal velocity will be
performed, and the bias will be added back in.  Thermostatting fixes
that work in this way include <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_temp_berendsen.html"><em>fix temp/berendsen</em></a>, and <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>.</p>
<p>This compute subtracts out degrees-of-freedom due to fixes that
constrain molecular motion, such as <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> and
<a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a>.  This means the temperature of groups of
atoms that include these constraints will be computed correctly.  If
needed, the subtracted degrees-of-freedom can be altered using the
<em>extra</em> option of the <a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command.</p>
<p>See <a class="reference internal" href="Section_howto.html#howto-16"><span>this howto section</span></a> of the manual for
a discussion of different ways to compute temperature and perform
thermostatting.</p>
<hr class="docutils" />
<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
functionally the same as the corresponding style without the suffix.
They have been optimized to run faster, depending on your available
hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
of the manual.  The accelerated styles take the same arguments and
should produce the same results, except for round-off and precision
issues.</p>
<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
KOKKOS, USER-OMP and OPT packages, respectively.  They are only
enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
<p>You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
more instructions on how to use the accelerated styles effectively.</p>
<hr class="docutils" />
<p><strong>Output info:</strong></p>
<p>This compute calculates a global scalar (the temperature) and a global
vector of length 6 (KE tensor), which can be accessed by indices 1-6.
These values can be used by any command that uses global scalar or
vector values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
options.</p>
<p>The scalar value calculated by this compute is &#8220;intensive&#8221;.  The
vector values are &#8220;extensive&#8221;.</p>
<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><em>units</em></a>.  The
vector values will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
</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="compute_temp.html"><em>compute temp</em></a>, <a class="reference internal" href="compute_temp_region.html"><em>compute temp/region</em></a>, <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a></p>
<p><strong>Default:</strong> none</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:'',
            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>
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@283 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2007-02-10 05:40:32 +08:00

'' git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13800 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-30 22:53:28 +08:00			`<!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">`

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14394 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-12-21 23:20:41 +08:00			`<title>compute temp/partial command — LAMMPS documentation</title>`
'' git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13800 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-30 22:53:28 +08:00
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@283 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2007-02-10 05:40:32 +08:00
'' git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13800 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-30 22:53:28 +08:00

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@283 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2007-02-10 05:40:32 +08:00
'' git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13800 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-30 22:53:28 +08:00
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@283 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2007-02-10 05:40:32 +08:00
'' git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13800 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-30 22:53:28 +08:00


git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@283 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2007-02-10 05:40:32 +08:00
'' git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13800 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-30 22:53:28 +08:00
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@283 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2007-02-10 05:40:32 +08:00
'' git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13800 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-30 22:53:28 +08:00

			`<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" />`



git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14394 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-12-21 23:20:41 +08:00			`<link rel="top" title="LAMMPS documentation" href="index.html"/>`
'' git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13800 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-30 22:53:28 +08:00

			`<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>compute temp/partial 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="compute-temp-partial-command">`
			`<span id="index-0"></span><h1>compute temp/partial command<a class="headerlink" href="#compute-temp-partial-command" title="Permalink to this headline">¶</a></h1>`
			`</div>`
			`<div class="section" id="compute-temp-partial-cuda-command">`
			`<h1>compute temp/partial/cuda command<a class="headerlink" href="#compute-temp-partial-cuda-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>compute ID group-ID temp/partial xflag yflag zflag`
			`</pre></div>`
			`</div>`
			`<ul class="simple">`
			`<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>`
			`<li>temp/partial = style name of this compute command</li>`
			`<li>xflag,yflag,zflag = 0/1 for whether to exclude/include this dimension</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>compute newT flow temp/partial 1 1 0`
			`</pre></div>`
			`</div>`
			`</div>`
			`<div class="section" id="description">`
			`<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>`
			`<p>Define a computation that calculates the temperature of a group of`
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3495 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2009-12-04 07:58:11 +08:00			`atoms, after excluding one or more velocity components. A compute of`
			`this style can be used by any command that computes a temperature,`
'' git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13800 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-30 22:53:28 +08:00			`e.g. <a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a>, <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a>, etc.</p>`
			`<p>The temperature is calculated by the formula KE = dim/2 N k T, where`
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@283 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2007-02-10 05:40:32 +08:00			`KE = total kinetic energy of the group of atoms (sum of 1/2 m v^2),`
			`dim = dimensionality of the simulation, N = number of atoms in the`
			`group, k = Boltzmann constant, and T = temperature. The calculation`
			`of KE excludes the x, y, or z dimensions if xflag, yflag, or zflag =`
			`0. The dim parameter is adjusted to give the correct number of`
'' git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13800 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-30 22:53:28 +08:00			`degrees of freedom.</p>`
			`<p>A kinetic energy tensor, stored as a 6-element vector, is also`
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3495 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2009-12-04 07:58:11 +08:00			`calculated by this compute for use in the calculation of a pressure`
			`tensor. The formula for the components of the tensor is the same as`
			`the above formula, except that v^2 is replaced by vx*vy for the xy`
			`component, etc. The 6 components of the vector are ordered xx, yy,`
'' git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13800 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-30 22:53:28 +08:00			`zz, xy, xz, yz.</p>`
			`<p>The number of atoms contributing to the temperature is assumed to be`
			`constant for the duration of the run; use the <em>dynamic</em> option of the`
			`<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command if this is not the case.</p>`
			`<p>The removal of velocity components by this fix is essentially`
			`computing the temperature after a “bias” has been removed from the`
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1588 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2008-03-12 00:37:01 +08:00			`velocity of the atoms. If this compute is used with a fix command`
			`that performs thermostatting then this bias will be subtracted from`
			`each atom, thermostatting of the remaining thermal velocity will be`
			`performed, and the bias will be added back in. Thermostatting fixes`
'' git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13800 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-30 22:53:28 +08:00			`that work in this way include <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_temp_berendsen.html"><em>fix temp/berendsen</em></a>, and <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>.</p>`
			`<p>This compute subtracts out degrees-of-freedom due to fixes that`
			`constrain molecular motion, such as <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> and`
			`<a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a>. This means the temperature of groups of`
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@283 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2007-02-10 05:40:32 +08:00			`atoms that include these constraints will be computed correctly. If`
			`needed, the subtracted degrees-of-freedom can be altered using the`
'' git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13800 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-30 22:53:28 +08:00			`<em>extra</em> option of the <a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command.</p>`
			`<p>See <a class="reference internal" href="Section_howto.html#howto-16"><span>this howto section</span></a> of the manual for`
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6809 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2011-08-26 01:01:01 +08:00			`a discussion of different ways to compute temperature and perform`
'' git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13800 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-30 22:53:28 +08:00			`thermostatting.</p>`
			`<hr class="docutils" />`
'' git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14067 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-09-25 04:44:03 +08:00			`<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are`
			`functionally the same as the corresponding style without the suffix.`
			`They have been optimized to run faster, depending on your available`
			`hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>`
			`of the manual. The accelerated styles take the same arguments and`
			`should produce the same results, except for round-off and precision`
			`issues.</p>`
			`<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,`
			`KOKKOS, USER-OMP and OPT packages, respectively. They are only`
			`enabled if LAMMPS was built with those packages. See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>`
'' git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13800 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-30 22:53:28 +08:00			`<p>You can specify the accelerated styles explicitly in your input script`
			`by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can`
			`use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>`
			`<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for`
			`more instructions on how to use the accelerated styles effectively.</p>`
			`<hr class="docutils" />`
			`<p><strong>Output info:</strong></p>`
			`<p>This compute calculates a global scalar (the temperature) and a global`
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3495 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2009-12-04 07:58:11 +08:00			`vector of length 6 (KE tensor), which can be accessed by indices 1-6.`
			`These values can be used by any command that uses global scalar or`
'' git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13800 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-30 22:53:28 +08:00			`vector values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output`
			`options.</p>`
			`<p>The scalar value calculated by this compute is “intensive”. The`
			`vector values are “extensive”.</p>`
			`<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><em>units</em></a>. The`
			`vector values will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>`
			`</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="compute_temp.html"><em>compute temp</em></a>, <a class="reference internal" href="compute_temp_region.html"><em>compute temp/region</em></a>, <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a></p>`
			`<p><strong>Default:</strong> none</p>`
			`</div>`
			`</div>`


			`</div>`
			`</div>`
			`<footer>`


			`<hr/>`

			`<div role="contentinfo">`
			`<p>`
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14349 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-12-11 01:23:56 +08:00			`© Copyright 2013 Sandia Corporation.`
'' git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13800 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-30 22:53:28 +08:00			`</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:'./',`
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14394 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-12-21 23:20:41 +08:00			`VERSION:'',`
'' git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13800 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-30 22:53:28 +08:00			`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>`