243 lines
14 KiB
HTML
243 lines
14 KiB
HTML
<!DOCTYPE html>
|
|
<html class="writer-html5" lang="en" >
|
|
<head>
|
|
<meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
|
|
|
|
<meta name="viewport" content="width=device-width, initial-scale=1.0" />
|
|
<title>3.8. Compute styles — LAMMPS documentation</title>
|
|
<link rel="stylesheet" href="_static/pygments.css" type="text/css" />
|
|
<link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
|
|
<link rel="stylesheet" href="_static/sphinx-design.min.css" type="text/css" />
|
|
<link rel="stylesheet" href="_static/css/lammps.css" type="text/css" />
|
|
<link rel="shortcut icon" href="_static/lammps.ico"/>
|
|
<link rel="canonical" href="https://docs.lammps.org/Modify_compute.html" />
|
|
<!--[if lt IE 9]>
|
|
<script src="_static/js/html5shiv.min.js"></script>
|
|
<![endif]-->
|
|
|
|
<script src="_static/jquery.js?v=5d32c60e"></script>
|
|
<script src="_static/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
|
|
<script src="_static/documentation_options.js?v=5929fcd5"></script>
|
|
<script src="_static/doctools.js?v=9bcbadda"></script>
|
|
<script src="_static/sphinx_highlight.js?v=dc90522c"></script>
|
|
<script src="_static/design-tabs.js?v=f930bc37"></script>
|
|
<script async="async" src="_static/mathjax/es5/tex-mml-chtml.js?v=cadf963e"></script>
|
|
<script src="_static/js/theme.js"></script>
|
|
<link rel="index" title="Index" href="genindex.html" />
|
|
<link rel="search" title="Search" href="search.html" />
|
|
<link rel="next" title="3.9. Fix styles" href="Modify_fix.html" />
|
|
<link rel="prev" title="3.7. Bond, angle, dihedral, improper styles" href="Modify_bond.html" />
|
|
</head>
|
|
|
|
<body class="wy-body-for-nav">
|
|
<div class="wy-grid-for-nav">
|
|
<nav data-toggle="wy-nav-shift" class="wy-nav-side">
|
|
<div class="wy-side-scroll">
|
|
<div class="wy-side-nav-search" >
|
|
|
|
|
|
|
|
<a href="Manual.html">
|
|
|
|
<img src="_static/lammps-logo.png" class="logo" alt="Logo"/>
|
|
</a>
|
|
<div class="lammps_version">Version: <b>19 Nov 2024</b></div>
|
|
<div class="lammps_release">git info: </div>
|
|
<div role="search">
|
|
<form id="rtd-search-form" class="wy-form" action="search.html" method="get">
|
|
<input type="text" name="q" placeholder="Search docs" aria-label="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="Navigation menu">
|
|
<p class="caption" role="heading"><span class="caption-text">User Guide</span></p>
|
|
<ul>
|
|
<li class="toctree-l1"><a class="reference internal" href="Intro.html">1. Introduction</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Install.html">2. Install LAMMPS</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Build.html">3. Build LAMMPS</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Run_head.html">4. Run LAMMPS</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Commands.html">5. Commands</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Packages.html">6. Optional packages</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Speed.html">7. Accelerate performance</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Howto.html">8. Howto discussions</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Examples.html">9. Example scripts</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Tools.html">10. Auxiliary tools</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Errors.html">11. Errors</a></li>
|
|
</ul>
|
|
<p class="caption" role="heading"><span class="caption-text">Programmer Guide</span></p>
|
|
<ul class="current">
|
|
<li class="toctree-l1"><a class="reference internal" href="Library.html">1. LAMMPS Library Interfaces</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Python_head.html">2. Use Python with LAMMPS</a></li>
|
|
<li class="toctree-l1 current"><a class="reference internal" href="Modify.html">3. Modifying & extending LAMMPS</a><ul class="current">
|
|
<li class="toctree-l2"><a class="reference internal" href="Modify_overview.html">3.1. Overview</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="Modify_contribute.html">3.2. Submitting new features for inclusion in LAMMPS</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="Modify_requirements.html">3.3. Requirements for contributions to LAMMPS</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="Modify_style.html">3.4. LAMMPS programming style</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="Modify_atom.html">3.5. Atom styles</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="Modify_pair.html">3.6. Pair styles</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="Modify_bond.html">3.7. Bond, angle, dihedral, improper styles</a></li>
|
|
<li class="toctree-l2 current"><a class="current reference internal" href="#">3.8. Compute styles</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="Modify_fix.html">3.9. Fix styles</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="Modify_command.html">3.10. Input script command style</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="Modify_dump.html">3.11. Dump styles</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="Modify_kspace.html">3.12. Kspace styles</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="Modify_min.html">3.13. Minimization styles</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="Modify_region.html">3.14. Region styles</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="Modify_body.html">3.15. Body styles</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="Modify_gran_sub_mod.html">3.16. Granular Sub-Model styles</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="Modify_thermo.html">3.17. Thermodynamic output options</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="Modify_variable.html">3.18. Variable options</a></li>
|
|
</ul>
|
|
</li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Developer.html">4. Information for Developers</a></li>
|
|
</ul>
|
|
<p class="caption" role="heading"><span class="caption-text">Command Reference</span></p>
|
|
<ul>
|
|
<li class="toctree-l1"><a class="reference internal" href="commands_list.html">Commands</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fix Styles</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="computes.html">Compute Styles</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="dumps.html">Dump Styles</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="fix_modify_atc_commands.html">fix_modify AtC commands</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Bibliography.html">Bibliography</a></li>
|
|
</ul>
|
|
|
|
</div>
|
|
</div>
|
|
</nav>
|
|
|
|
<section data-toggle="wy-nav-shift" class="wy-nav-content-wrap"><nav class="wy-nav-top" aria-label="Mobile navigation menu" >
|
|
<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 style-external-links">
|
|
<div role="navigation" aria-label="Page navigation">
|
|
<ul class="wy-breadcrumbs">
|
|
<li><a href="Manual.html" class="icon icon-home" aria-label="Home"></a></li>
|
|
<li class="breadcrumb-item"><a href="Modify.html"><span class="section-number">3. </span>Modifying & extending LAMMPS</a></li>
|
|
<li class="breadcrumb-item active"><span class="section-number">3.8. </span>Compute styles</li>
|
|
<li class="wy-breadcrumbs-aside">
|
|
<a href="https://www.lammps.org"><img src="_static/lammps-logo.png" width="64" height="16" alt="LAMMPS Homepage"></a> | <a href="Commands_all.html">Commands</a>
|
|
</li>
|
|
</ul><div class="rst-breadcrumbs-buttons" role="navigation" aria-label="Sequential page navigation">
|
|
<a href="Modify_bond.html" class="btn btn-neutral float-left" title="3.7. Bond, angle, dihedral, improper styles" accesskey="p"><span class="fa fa-arrow-circle-left" aria-hidden="true"></span> Previous</a>
|
|
<a href="Modify_fix.html" class="btn btn-neutral float-right" title="3.9. Fix styles" accesskey="n">Next <span class="fa fa-arrow-circle-right" aria-hidden="true"></span></a>
|
|
</div>
|
|
<hr/>
|
|
</div>
|
|
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
|
<div itemprop="articleBody">
|
|
|
|
<p><span class="math notranslate nohighlight">\(\renewcommand{\AA}{\text{Å}}\)</span></p>
|
|
<section id="compute-styles">
|
|
<h1><span class="section-number">3.8. </span>Compute styles<a class="headerlink" href="#compute-styles" title="Link to this heading"></a></h1>
|
|
<p>Classes that compute scalar and vector quantities like temperature
|
|
and the pressure tensor, as well as classes that compute per-atom
|
|
quantities like kinetic energy and the centro-symmetry parameter
|
|
are derived from the Compute class. New styles can be created
|
|
to add new calculations to LAMMPS.</p>
|
|
<p>Compute_temp.cpp is a simple example of computing a scalar
|
|
temperature. Compute_ke_atom.cpp is a simple example of computing
|
|
per-atom kinetic energy.</p>
|
|
<p>Here is a brief description of methods you define in your new derived
|
|
class. See compute.h for details.</p>
|
|
<table class="docutils align-default">
|
|
<tbody>
|
|
<tr class="row-odd"><td><p>init</p></td>
|
|
<td><p>perform one time setup (required)</p></td>
|
|
</tr>
|
|
<tr class="row-even"><td><p>init_list</p></td>
|
|
<td><p>neighbor list setup, if needed (optional)</p></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><p>compute_scalar</p></td>
|
|
<td><p>compute a scalar quantity (optional)</p></td>
|
|
</tr>
|
|
<tr class="row-even"><td><p>compute_vector</p></td>
|
|
<td><p>compute a vector of quantities (optional)</p></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><p>compute_peratom</p></td>
|
|
<td><p>compute one or more quantities per atom (optional)</p></td>
|
|
</tr>
|
|
<tr class="row-even"><td><p>compute_local</p></td>
|
|
<td><p>compute one or more quantities per processor (optional)</p></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><p>pack_comm</p></td>
|
|
<td><p>pack a buffer with items to communicate (optional)</p></td>
|
|
</tr>
|
|
<tr class="row-even"><td><p>unpack_comm</p></td>
|
|
<td><p>unpack the buffer (optional)</p></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><p>pack_reverse</p></td>
|
|
<td><p>pack a buffer with items to reverse communicate (optional)</p></td>
|
|
</tr>
|
|
<tr class="row-even"><td><p>unpack_reverse</p></td>
|
|
<td><p>unpack the buffer (optional)</p></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><p>remove_bias</p></td>
|
|
<td><p>remove velocity bias from one atom (optional)</p></td>
|
|
</tr>
|
|
<tr class="row-even"><td><p>remove_bias_all</p></td>
|
|
<td><p>remove velocity bias from all atoms in group (optional)</p></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><p>restore_bias</p></td>
|
|
<td><p>restore velocity bias for one atom after remove_bias (optional)</p></td>
|
|
</tr>
|
|
<tr class="row-even"><td><p>restore_bias_all</p></td>
|
|
<td><p>same as before, but for all atoms in group (optional)</p></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><p>pair_tally_callback</p></td>
|
|
<td><p>callback function for <em>tally</em>-style computes (optional).</p></td>
|
|
</tr>
|
|
<tr class="row-even"><td><p>memory_usage</p></td>
|
|
<td><p>tally memory usage (optional)</p></td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
<p>Tally-style computes are a special case, as their computation is done
|
|
in two stages: the callback function is registered with the pair style
|
|
and then called from the Pair::ev_tally() function, which is called for
|
|
each pair after force and energy has been computed for this pair. Then
|
|
the tallied values are retrieved with the standard compute_scalar or
|
|
compute_vector or compute_peratom methods. The <a class="reference internal" href="compute_tally.html"><span class="doc">compute styles in the TALLY package</span></a>
|
|
provide <em>examples</em> for utilizing this mechanism.</p>
|
|
</section>
|
|
|
|
|
|
</div>
|
|
</div>
|
|
<footer><div class="rst-footer-buttons" role="navigation" aria-label="Footer">
|
|
<a href="Modify_bond.html" class="btn btn-neutral float-left" title="3.7. Bond, angle, dihedral, improper styles" accesskey="p" rel="prev"><span class="fa fa-arrow-circle-left" aria-hidden="true"></span> Previous</a>
|
|
<a href="Modify_fix.html" class="btn btn-neutral float-right" title="3.9. Fix styles" accesskey="n" rel="next">Next <span class="fa fa-arrow-circle-right" aria-hidden="true"></span></a>
|
|
</div>
|
|
|
|
<hr/>
|
|
|
|
<div role="contentinfo">
|
|
<p>© Copyright 2003-2025 Sandia Corporation.</p>
|
|
</div>
|
|
|
|
Built with <a href="https://www.sphinx-doc.org/">Sphinx</a> using a
|
|
<a href="https://github.com/readthedocs/sphinx_rtd_theme">theme</a>
|
|
provided by <a href="https://readthedocs.org">Read the Docs</a>.
|
|
|
|
|
|
</footer>
|
|
</div>
|
|
</div>
|
|
</section>
|
|
</div>
|
|
<script>
|
|
jQuery(function () {
|
|
SphinxRtdTheme.Navigation.enable(false);
|
|
});
|
|
</script>
|
|
|
|
</body>
|
|
</html> |