634 lines
63 KiB
HTML
634 lines
63 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>compute command — 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/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="compute_modify command" href="compute_modify.html" />
|
||
<link rel="prev" title="comm_style command" href="comm_style.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>
|
||
<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"><a class="reference internal" href="Modify.html">3. Modifying & extending LAMMPS</a></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 class="current">
|
||
<li class="toctree-l1 current"><a class="reference internal" href="commands_list.html">Commands</a><ul class="current">
|
||
<li class="toctree-l2"><a class="reference internal" href="angle_coeff.html">angle_coeff command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="angle_style.html">angle_style command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="angle_write.html">angle_write command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="atom_modify.html">atom_modify command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="atom_style.html">atom_style command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="balance.html">balance command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="bond_coeff.html">bond_coeff command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="bond_style.html">bond_style command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="bond_write.html">bond_write command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="boundary.html">boundary command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="change_box.html">change_box command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="clear.html">clear command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="comm_modify.html">comm_modify command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="comm_style.html">comm_style command</a></li>
|
||
<li class="toctree-l2 current"><a class="current reference internal" href="#">compute command</a><ul>
|
||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||
<li class="toctree-l3"><a class="reference internal" href="#default">Default</a></li>
|
||
</ul>
|
||
</li>
|
||
<li class="toctree-l2"><a class="reference internal" href="compute_modify.html">compute_modify command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="create_atoms.html">create_atoms command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="create_bonds.html">create_bonds command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="create_box.html">create_box command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="delete_atoms.html">delete_atoms command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="delete_bonds.html">delete_bonds command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="dielectric.html">dielectric command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="dihedral_coeff.html">dihedral_coeff command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="dihedral_style.html">dihedral_style command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="dihedral_write.html">dihedral_write command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="dimension.html">dimension command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="displace_atoms.html">displace_atoms command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="dynamical_matrix.html">dynamical_matrix command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="echo.html">echo command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="fix.html">fix command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="fix_modify.html">fix_modify command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="fitpod_command.html">fitpod command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="geturl.html">geturl command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="group.html">group command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="group2ndx.html">group2ndx command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="group2ndx.html#ndx2group-command">ndx2group command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="hyper.html">hyper command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="if.html">if command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="improper_coeff.html">improper_coeff command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="improper_style.html">improper_style command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="include.html">include command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="info.html">info command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="jump.html">jump command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="kim_commands.html">kim command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="kspace_modify.html">kspace_modify command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="kspace_style.html">kspace_style command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="label.html">label command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="labelmap.html">labelmap command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="lattice.html">lattice command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="log.html">log command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="mass.html">mass command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="mdi.html">mdi command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="min_modify.html">min_modify command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="min_spin.html">min_style spin command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="min_spin.html#min-style-spin-cg-command">min_style spin/cg command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="min_spin.html#min-style-spin-lbfgs-command">min_style spin/lbfgs command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="min_style.html">min_style cg command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="min_style.html#min-style-hftn-command">min_style hftn command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="min_style.html#min-style-sd-command">min_style sd command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="min_style.html#min-style-quickmin-command">min_style quickmin command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="min_style.html#min-style-fire-command">min_style fire command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="min_style.html#min-style-spin-command"><span class="xref std std-doc">min_style spin</span> command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="min_style.html#min-style-spin-cg-command"><span class="xref std std-doc">min_style spin/cg</span> command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="min_style.html#min-style-spin-lbfgs-command"><span class="xref std std-doc">min_style spin/lbfgs</span> command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="minimize.html">minimize command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="molecule.html">molecule command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="neb.html">neb command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="neb_spin.html">neb/spin command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="neigh_modify.html">neigh_modify command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="neighbor.html">neighbor command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="newton.html">newton command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="next.html">next command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="package.html">package command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="pair_coeff.html">pair_coeff command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="pair_modify.html">pair_modify command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="pair_style.html">pair_style command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="pair_write.html">pair_write command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="partition.html">partition command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="plugin.html">plugin command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="prd.html">prd command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="print.html">print command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="processors.html">processors command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="python.html">python command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="quit.html">quit command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="read_data.html">read_data command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="read_dump.html">read_dump command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="read_restart.html">read_restart command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="region.html">region command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="replicate.html">replicate command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="rerun.html">rerun command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="reset_atoms.html">reset_atoms command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="reset_timestep.html">reset_timestep command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="restart.html">restart command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="run.html">run command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="run_style.html">run_style command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="set.html">set command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="shell.html">shell command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="special_bonds.html">special_bonds command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="suffix.html">suffix command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="tad.html">tad command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="temper.html">temper command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="temper_grem.html">temper/grem command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="temper_npt.html">temper/npt command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="thermo.html">thermo command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="thermo_modify.html">thermo_modify command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="thermo_style.html">thermo_style command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="third_order.html">third_order command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="timer.html">timer command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="timestep.html">timestep command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="uncompute.html">uncompute command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="undump.html">undump command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="unfix.html">unfix command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="units.html">units command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="variable.html">variable command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="velocity.html">velocity command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="write_coeff.html">write_coeff command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="write_data.html">write_data command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="write_dump.html">write_dump command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="write_restart.html">write_restart command</a></li>
|
||
</ul>
|
||
</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="commands_list.html">Commands</a></li>
|
||
<li class="breadcrumb-item active">compute command</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="comm_style.html" class="btn btn-neutral float-left" title="comm_style command" accesskey="p"><span class="fa fa-arrow-circle-left" aria-hidden="true"></span> Previous</a>
|
||
<a href="compute_modify.html" class="btn btn-neutral float-right" title="compute_modify command" 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-command">
|
||
<span id="index-0"></span><h1>compute command<a class="headerlink" href="#compute-command" title="Link to this heading"></a></h1>
|
||
<section id="syntax">
|
||
<h2>Syntax<a class="headerlink" href="#syntax" title="Link to this heading"></a></h2>
|
||
<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="k">compute </span><span class="nv nv-Identifier">ID</span><span class="w"> </span><span class="nv nv-Identifier">group-ID</span><span class="w"> </span><span class="n">style</span><span class="w"> </span><span class="n">args</span>
|
||
</pre></div>
|
||
</div>
|
||
<ul class="simple">
|
||
<li><p>ID = user-assigned name for the computation</p></li>
|
||
<li><p>group-ID = ID of the group of atoms to perform the computation on</p></li>
|
||
<li><p>style = one of a list of possible style names (see below)</p></li>
|
||
<li><p>args = arguments used by a particular style</p></li>
|
||
</ul>
|
||
</section>
|
||
<section id="examples">
|
||
<h2>Examples<a class="headerlink" href="#examples" title="Link to this heading"></a></h2>
|
||
<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="k">compute </span><span class="nv nv-Identifier">1</span><span class="w"> </span><span class="nv nv-Identifier">all</span><span class="w"> </span><span class="n">temp</span>
|
||
<span class="k">compute </span><span class="nv nv-Identifier">newtemp</span><span class="w"> </span><span class="nv nv-Identifier">flow</span><span class="w"> </span><span class="n">temp</span><span class="o">/</span><span class="n">partial</span><span class="w"> </span><span class="m">1</span><span class="w"> </span><span class="m">1</span><span class="w"> </span><span class="m">0</span>
|
||
<span class="k">compute </span><span class="nv nv-Identifier">3</span><span class="w"> </span><span class="nv nv-Identifier">all</span><span class="w"> </span><span class="n">ke</span><span class="o">/</span><span class="n">atom</span>
|
||
</pre></div>
|
||
</div>
|
||
</section>
|
||
<section id="description">
|
||
<h2>Description<a class="headerlink" href="#description" title="Link to this heading"></a></h2>
|
||
<p>Define a diagnostic computation that will be performed on a group of
|
||
atoms. Quantities calculated by a compute are instantaneous values,
|
||
meaning they are calculated from information about atoms on the
|
||
current timestep or iteration, though internally a compute may store
|
||
some information about a previous state of the system. Defining a
|
||
compute does not perform the computation. Instead computes are
|
||
invoked by other LAMMPS commands as needed (e.g., to calculate a
|
||
temperature needed for a thermostat fix or to generate thermodynamic
|
||
or dump file output). See the <a class="reference internal" href="Howto_output.html"><span class="doc">Howto output</span></a> page
|
||
for a summary of various LAMMPS output options, many of which involve
|
||
computes.</p>
|
||
<p>The ID of a compute can only contain alphanumeric characters and
|
||
underscores.</p>
|
||
<hr class="docutils" />
|
||
<p>Computes calculate and store any of four <em>styles</em> of quantities:
|
||
global, per-atom, local, or per-grid.</p>
|
||
<p>A global quantity is one or more system-wide values, e.g. the
|
||
temperature of the system. A per-atom quantity is one or more values
|
||
per atom, e.g. the kinetic energy of each atom. Per-atom values are
|
||
set to 0.0 for atoms not in the specified compute group. Local
|
||
quantities are calculated by each processor based on the atoms it
|
||
owns, but there may be zero or more per atom, e.g. a list of bond
|
||
distances. Per-grid quantities are calculated on a regular 2d or 3d
|
||
grid which overlays a 2d or 3d simulation domain. The grid points and
|
||
the data they store are distributed across processors; each processor
|
||
owns the grid points which fall within its subdomain.</p>
|
||
<p>As a general rule of thumb, computes that produce per-atom quantities
|
||
have the word “atom” at the end of their style, e.g. <em>ke/atom</em>.
|
||
Computes that produce local quantities have the word “local” at the
|
||
end of their style, e.g. <em>bond/local</em>. Computes that produce
|
||
per-grid quantities have the word “grid” at the end of their style,
|
||
e.g. <em>property/grid</em>. And styles with neither “atom” or “local” or
|
||
“grid” at the end of their style name produce global quantities.</p>
|
||
<p>Global, per-atom, local, and per-grid quantities can also be of three
|
||
<em>kinds</em>: a single scalar value (global only), a vector of values, or a
|
||
2d array of values. For per-atom, local, and per-grid quantities, a
|
||
“vector” means a single value for each atom, each local entity
|
||
(e.g. bond), or grid cell. Likewise an “array”, means multiple values
|
||
for each atom, each local entity, or each grid cell.</p>
|
||
<p>Note that a single compute can produce any combination of global,
|
||
per-atom, local, or per-grid values. Likewise it can produce any
|
||
combination of scalar, vector, or array output for each style. The
|
||
exception is that for per-atom, local, and per-grid output, either a
|
||
vector or array can be produced, but not both. The doc page for each
|
||
compute explains the values it produces.</p>
|
||
<p>When a compute output is accessed by another input script command it
|
||
is referenced via the following bracket notation, where ID is the ID
|
||
of the compute:</p>
|
||
<table class="docutils align-default">
|
||
<tbody>
|
||
<tr class="row-odd"><td><p>c_ID</p></td>
|
||
<td><p>entire scalar, vector, or array</p></td>
|
||
</tr>
|
||
<tr class="row-even"><td><p>c_ID[I]</p></td>
|
||
<td><p>one element of vector, one column of array</p></td>
|
||
</tr>
|
||
<tr class="row-odd"><td><p>c_ID[I][J]</p></td>
|
||
<td><p>one element of array</p></td>
|
||
</tr>
|
||
</tbody>
|
||
</table>
|
||
<p>In other words, using one bracket reduces the dimension of the
|
||
quantity once (vector <span class="math notranslate nohighlight">\(\to\)</span> scalar, array <span class="math notranslate nohighlight">\(\to\)</span> vector).
|
||
Using two brackets reduces the dimension twice (array <span class="math notranslate nohighlight">\(\to\)</span>
|
||
scalar). Thus, for example, a command that uses global scalar compute
|
||
values as input can also process elements of a vector or array.
|
||
Depending on the command, this can either be done directly using the
|
||
syntax in the table, or by first defining a <a class="reference internal" href="variable.html"><span class="doc">variable</span></a>
|
||
of the appropriate style to store the quantity, then using the
|
||
variable as an input to the command.</p>
|
||
<p>Note that commands and <a class="reference internal" href="variable.html"><span class="doc">variables</span></a> which take compute
|
||
outputs as input typically do not allow for all styles and kinds of
|
||
data (e.g., a command may require global but not per-atom values, or
|
||
it may require a vector of values, not a scalar). This means there is
|
||
typically no ambiguity about referring to a compute output as c_ID
|
||
even if it produces, for example, both a scalar and vector. The doc
|
||
pages for various commands explain the details, including how any
|
||
ambiguities are resolved.</p>
|
||
<hr class="docutils" />
|
||
<p>In LAMMPS, the values generated by a compute can be used in several
|
||
ways:</p>
|
||
<ul class="simple">
|
||
<li><p>The results of computes that calculate a global temperature or
|
||
pressure can be used by fixes that do thermostatting or barostatting
|
||
or when atom velocities are created.</p></li>
|
||
<li><p>Global values can be output via the <a class="reference internal" href="thermo_style.html"><span class="doc">thermo_style custom</span></a> or <a class="reference internal" href="fix_ave_time.html"><span class="doc">fix ave/time</span></a> command.
|
||
Or the values can be referenced in a <a class="reference internal" href="variable.html"><span class="doc">variable equal</span></a> or
|
||
<a class="reference internal" href="variable.html"><span class="doc">variable atom</span></a> command.</p></li>
|
||
<li><p>Per-atom values can be output via the <a class="reference internal" href="dump.html"><span class="doc">dump custom</span></a> command.
|
||
Or they can be time-averaged via the <a class="reference internal" href="fix_ave_atom.html"><span class="doc">fix ave/atom</span></a>
|
||
command or reduced by the <a class="reference internal" href="compute_reduce.html"><span class="doc">compute reduce</span></a>
|
||
command. Or the per-atom values can be referenced in an <a class="reference internal" href="variable.html"><span class="doc">atom-style variable</span></a>.</p></li>
|
||
<li><p>Local values can be reduced by the <a class="reference internal" href="compute_reduce.html"><span class="doc">compute reduce</span></a> command, or histogrammed by the <a class="reference internal" href="fix_ave_histo.html"><span class="doc">fix ave/histo</span></a> command, or output by the <a class="reference internal" href="dump.html"><span class="doc">dump local</span></a> command.</p></li>
|
||
</ul>
|
||
<p>The results of computes that calculate global quantities can be either
|
||
“intensive” or “extensive” values. Intensive means the value is
|
||
independent of the number of atoms in the simulation
|
||
(e.g., temperature). Extensive means the value scales with the number of
|
||
atoms in the simulation (e.g., total rotational kinetic energy).
|
||
<a class="reference internal" href="thermo_style.html"><span class="doc">Thermodynamic output</span></a> will normalize extensive
|
||
values by the number of atoms in the system, depending on the
|
||
“thermo_modify norm” setting. It will not normalize intensive values.
|
||
If a compute value is accessed in another way (e.g., by a
|
||
<a class="reference internal" href="variable.html"><span class="doc">variable</span></a>), you may want to know whether it is an
|
||
intensive or extensive value. See the page for individual
|
||
computes for further info.</p>
|
||
<hr class="docutils" />
|
||
<p>LAMMPS creates its own computes internally for thermodynamic output.
|
||
Three computes are always created, named “thermo_temp”,
|
||
“thermo_press”, and “thermo_pe”, as if these commands had been invoked
|
||
in the input script:</p>
|
||
<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="k">compute </span><span class="nv nv-Identifier">thermo_temp</span><span class="w"> </span><span class="nv nv-Identifier">all</span><span class="w"> </span><span class="n">temp</span>
|
||
<span class="k">compute </span><span class="nv nv-Identifier">thermo_press</span><span class="w"> </span><span class="nv nv-Identifier">all</span><span class="w"> </span><span class="n">pressure</span><span class="w"> </span><span class="n">thermo_temp</span>
|
||
<span class="k">compute </span><span class="nv nv-Identifier">thermo_pe</span><span class="w"> </span><span class="nv nv-Identifier">all</span><span class="w"> </span><span class="n">pe</span>
|
||
</pre></div>
|
||
</div>
|
||
<p>Additional computes for other quantities are created if the thermo
|
||
style requires it. See the documentation for the
|
||
<a class="reference internal" href="thermo_style.html"><span class="doc">thermo_style</span></a> command.</p>
|
||
<p>Fixes that calculate temperature or pressure, i.e. for thermostatting
|
||
or barostatting, may also create computes. These are discussed in the
|
||
documentation for specific <a class="reference internal" href="fix.html"><span class="doc">fix</span></a> commands.</p>
|
||
<p>In all these cases, the default computes LAMMPS creates can be
|
||
replaced by computes defined by the user in the input script, as
|
||
described by the <a class="reference internal" href="thermo_modify.html"><span class="doc">thermo_modify</span></a> and <a class="reference internal" href="fix_modify.html"><span class="doc">fix modify</span></a> commands.</p>
|
||
<p>Properties of either a default or user-defined compute can be modified
|
||
via the <a class="reference internal" href="compute_modify.html"><span class="doc">compute_modify</span></a> command.</p>
|
||
<p>Computes can be deleted with the <a class="reference internal" href="uncompute.html"><span class="doc">uncompute</span></a> command.</p>
|
||
<p>Code for new computes can be added to LAMMPS; see the
|
||
<a class="reference internal" href="Modify.html"><span class="doc">Modify</span></a> page for details. The results of their
|
||
calculations accessed in the various ways described above.</p>
|
||
<hr class="docutils" />
|
||
<p>Each compute style has its own page which describes its arguments
|
||
and what it does. Here is an alphabetic list of compute styles
|
||
available in LAMMPS. They are also listed in more compact form on the
|
||
<a class="reference internal" href="Commands_compute.html"><span class="doc">Commands compute</span></a> doc page.</p>
|
||
<p>There are also additional accelerated compute styles included in the
|
||
LAMMPS distribution for faster performance on CPUs, GPUs, and KNLs.
|
||
The individual style names on the <a class="reference internal" href="Commands_compute.html"><span class="doc">Commands compute</span></a> page are followed by one or more of
|
||
(g,i,k,o,t) to indicate which accelerated styles exist.</p>
|
||
<ul class="simple">
|
||
<li><p><a class="reference internal" href="compute_ackland_atom.html"><span class="doc">ackland/atom</span></a> - determines the local lattice structure based on the Ackland formulation</p></li>
|
||
<li><p><a class="reference internal" href="compute_adf.html"><span class="doc">adf</span></a> - angular distribution function of triples of atoms</p></li>
|
||
<li><p><a class="reference internal" href="compute_cluster_atom.html"><span class="doc">aggregate/atom</span></a> - aggregate ID for each atom</p></li>
|
||
<li><p><a class="reference internal" href="compute_angle.html"><span class="doc">angle</span></a> - energy of each angle sub-style</p></li>
|
||
<li><p><a class="reference internal" href="compute_angle_local.html"><span class="doc">angle/local</span></a> - theta and energy of each angle</p></li>
|
||
<li><p><a class="reference internal" href="compute_angmom_chunk.html"><span class="doc">angmom/chunk</span></a> - angular momentum for each chunk</p></li>
|
||
<li><p><a class="reference internal" href="compute_ave_sphere_atom.html"><span class="doc">ave/sphere/atom</span></a> - compute local density and temperature around each atom</p></li>
|
||
<li><p><a class="reference internal" href="compute_basal_atom.html"><span class="doc">basal/atom</span></a> - calculates the hexagonal close-packed “c” lattice vector of each atom</p></li>
|
||
<li><p><a class="reference internal" href="compute_body_local.html"><span class="doc">body/local</span></a> - attributes of body sub-particles</p></li>
|
||
<li><p><a class="reference internal" href="compute_bond.html"><span class="doc">bond</span></a> - energy of each bond sub-style</p></li>
|
||
<li><p><a class="reference internal" href="compute_bond_local.html"><span class="doc">bond/local</span></a> - distance and energy of each bond</p></li>
|
||
<li><p><a class="reference internal" href="compute_born_matrix.html"><span class="doc">born/matrix</span></a> - second derivative or potential with respect to strain</p></li>
|
||
<li><p><a class="reference internal" href="compute_centro_atom.html"><span class="doc">centro/atom</span></a> - centro-symmetry parameter for each atom</p></li>
|
||
<li><p><a class="reference internal" href="compute_stress_atom.html"><span class="doc">centroid/stress/atom</span></a> - centroid based stress tensor for each atom</p></li>
|
||
<li><p><a class="reference internal" href="compute_chunk_atom.html"><span class="doc">chunk/atom</span></a> - assign chunk IDs to each atom</p></li>
|
||
<li><p><a class="reference internal" href="compute_chunk_spread_atom.html"><span class="doc">chunk/spread/atom</span></a> - spreads chunk values to each atom in chunk</p></li>
|
||
<li><p><a class="reference internal" href="compute_cluster_atom.html"><span class="doc">cluster/atom</span></a> - cluster ID for each atom</p></li>
|
||
<li><p><a class="reference internal" href="compute_cna_atom.html"><span class="doc">cna/atom</span></a> - common neighbor analysis (CNA) for each atom</p></li>
|
||
<li><p><a class="reference internal" href="compute_cnp_atom.html"><span class="doc">cnp/atom</span></a> - common neighborhood parameter (CNP) for each atom</p></li>
|
||
<li><p><a class="reference internal" href="compute_com.html"><span class="doc">com</span></a> - center of mass of group of atoms</p></li>
|
||
<li><p><a class="reference internal" href="compute_com_chunk.html"><span class="doc">com/chunk</span></a> - center of mass for each chunk</p></li>
|
||
<li><p><a class="reference internal" href="compute_contact_atom.html"><span class="doc">contact/atom</span></a> - contact count for each spherical particle</p></li>
|
||
<li><p><a class="reference internal" href="compute_coord_atom.html"><span class="doc">coord/atom</span></a> - coordination number for each atom</p></li>
|
||
<li><p><a class="reference internal" href="compute_count_type.html"><span class="doc">count/type</span></a> - count of atoms or bonds by type</p></li>
|
||
<li><p><a class="reference internal" href="compute_damage_atom.html"><span class="doc">damage/atom</span></a> - Peridynamic damage for each atom</p></li>
|
||
<li><p><a class="reference internal" href="compute_dihedral.html"><span class="doc">dihedral</span></a> - energy of each dihedral sub-style</p></li>
|
||
<li><p><a class="reference internal" href="compute_dihedral_local.html"><span class="doc">dihedral/local</span></a> - angle of each dihedral</p></li>
|
||
<li><p><a class="reference internal" href="compute_dilatation_atom.html"><span class="doc">dilatation/atom</span></a> - Peridynamic dilatation for each atom</p></li>
|
||
<li><p><a class="reference internal" href="compute_dipole.html"><span class="doc">dipole</span></a> - dipole vector and total dipole</p></li>
|
||
<li><p><a class="reference internal" href="compute_dipole_chunk.html"><span class="doc">dipole/chunk</span></a> - dipole vector and total dipole for each chunk</p></li>
|
||
<li><p><a class="reference internal" href="compute_dipole.html"><span class="doc">dipole/tip4p</span></a> - dipole vector and total dipole with TIP4P pair style</p></li>
|
||
<li><p><a class="reference internal" href="compute_dipole_chunk.html"><span class="doc">dipole/tip4p/chunk</span></a> - dipole vector and total dipole for each chunk with TIP4P pair style</p></li>
|
||
<li><p><a class="reference internal" href="compute_displace_atom.html"><span class="doc">displace/atom</span></a> - displacement of each atom</p></li>
|
||
<li><p><a class="reference internal" href="compute_dpd.html"><span class="doc">dpd</span></a> - total values of internal conductive energy, internal mechanical energy, chemical energy, and harmonic average of internal temperature</p></li>
|
||
<li><p><a class="reference internal" href="compute_dpd_atom.html"><span class="doc">dpd/atom</span></a> - per-particle values of internal conductive energy, internal mechanical energy, chemical energy, and internal temperature</p></li>
|
||
<li><p><a class="reference internal" href="compute_edpd_temp_atom.html"><span class="doc">edpd/temp/atom</span></a> - per-atom temperature for each eDPD particle in a group</p></li>
|
||
<li><p><a class="reference internal" href="compute_efield_atom.html"><span class="doc">efield/atom</span></a> - electric field at each atom</p></li>
|
||
<li><p><a class="reference internal" href="compute_efield_wolf_atom.html"><span class="doc">efield/wolf/atom</span></a> - electric field at each atom</p></li>
|
||
<li><p><a class="reference internal" href="compute_entropy_atom.html"><span class="doc">entropy/atom</span></a> - pair entropy fingerprint of each atom</p></li>
|
||
<li><p><a class="reference internal" href="compute_erotate_asphere.html"><span class="doc">erotate/asphere</span></a> - rotational energy of aspherical particles</p></li>
|
||
<li><p><a class="reference internal" href="compute_erotate_rigid.html"><span class="doc">erotate/rigid</span></a> - rotational energy of rigid bodies</p></li>
|
||
<li><p><a class="reference internal" href="compute_erotate_sphere.html"><span class="doc">erotate/sphere</span></a> - rotational energy of spherical particles</p></li>
|
||
<li><p><a class="reference internal" href="compute_erotate_sphere_atom.html"><span class="doc">erotate/sphere/atom</span></a> - rotational energy for each spherical particle</p></li>
|
||
<li><p><a class="reference internal" href="compute_event_displace.html"><span class="doc">event/displace</span></a> - detect event on atom displacement</p></li>
|
||
<li><p><a class="reference internal" href="compute_fabric.html"><span class="doc">fabric</span></a> - calculates fabric tensors from pair interactions</p></li>
|
||
<li><p><a class="reference internal" href="compute_fep.html"><span class="doc">fep</span></a> - compute free energies for alchemical transformation from perturbation theory</p></li>
|
||
<li><p><a class="reference internal" href="compute_fep_ta.html"><span class="doc">fep/ta</span></a> - compute free energies for a test area perturbation</p></li>
|
||
<li><p><a class="reference internal" href="compute_tally.html"><span class="doc">force/tally</span></a> - force between two groups of atoms via the tally callback mechanism</p></li>
|
||
<li><p><a class="reference internal" href="compute_cluster_atom.html"><span class="doc">fragment/atom</span></a> - fragment ID for each atom</p></li>
|
||
<li><p><a class="reference internal" href="compute_global_atom.html"><span class="doc">global/atom</span></a> - assign global values to each atom from arrays of global values</p></li>
|
||
<li><p><a class="reference internal" href="compute_group_group.html"><span class="doc">group/group</span></a> - energy/force between two groups of atoms</p></li>
|
||
<li><p><a class="reference internal" href="compute_gyration.html"><span class="doc">gyration</span></a> - radius of gyration of group of atoms</p></li>
|
||
<li><p><a class="reference internal" href="compute_gyration_chunk.html"><span class="doc">gyration/chunk</span></a> - radius of gyration for each chunk</p></li>
|
||
<li><p><a class="reference internal" href="compute_gyration_shape.html"><span class="doc">gyration/shape</span></a> - shape parameters from gyration tensor</p></li>
|
||
<li><p><a class="reference internal" href="compute_gyration_shape_chunk.html"><span class="doc">gyration/shape/chunk</span></a> - shape parameters from gyration tensor for each chunk</p></li>
|
||
<li><p><a class="reference internal" href="compute_heat_flux.html"><span class="doc">heat/flux</span></a> - heat flux through a group of atoms</p></li>
|
||
<li><p><a class="reference internal" href="compute_tally.html"><span class="doc">heat/flux/tally</span></a> - heat flux through a group of atoms via the tally callback mechanism</p></li>
|
||
<li><p><a class="reference internal" href="compute_tally.html"><span class="doc">heat/flux/virial/tally</span></a> - virial heat flux between two groups via the tally callback mechanism</p></li>
|
||
<li><p><a class="reference internal" href="compute_hexorder_atom.html"><span class="doc">hexorder/atom</span></a> - bond orientational order parameter q6</p></li>
|
||
<li><p><a class="reference internal" href="compute_hma.html"><span class="doc">hma</span></a> - harmonically mapped averaging for atomic crystals</p></li>
|
||
<li><p><a class="reference internal" href="compute_improper.html"><span class="doc">improper</span></a> - energy of each improper sub-style</p></li>
|
||
<li><p><a class="reference internal" href="compute_improper_local.html"><span class="doc">improper/local</span></a> - angle of each improper</p></li>
|
||
<li><p><a class="reference internal" href="compute_inertia_chunk.html"><span class="doc">inertia/chunk</span></a> - inertia tensor for each chunk</p></li>
|
||
<li><p><a class="reference internal" href="compute_ke.html"><span class="doc">ke</span></a> - translational kinetic energy</p></li>
|
||
<li><p><a class="reference internal" href="compute_ke_atom.html"><span class="doc">ke/atom</span></a> - kinetic energy for each atom</p></li>
|
||
<li><p><a class="reference internal" href="compute_ke_atom_eff.html"><span class="doc">ke/atom/eff</span></a> - per-atom translational and radial kinetic energy in the electron force field model</p></li>
|
||
<li><p><a class="reference internal" href="compute_ke_eff.html"><span class="doc">ke/eff</span></a> - kinetic energy of a group of nuclei and electrons in the electron force field model</p></li>
|
||
<li><p><a class="reference internal" href="compute_ke_rigid.html"><span class="doc">ke/rigid</span></a> - translational kinetic energy of rigid bodies</p></li>
|
||
<li><p><a class="reference internal" href="compute_composition_atom.html"><span class="doc">composition/atom</span></a> - local composition for each atom</p></li>
|
||
<li><p><a class="reference internal" href="compute_mliap.html"><span class="doc">mliap</span></a> - gradients of energy and forces with respect to model parameters and related quantities for training machine learning interatomic potentials</p></li>
|
||
<li><p><a class="reference internal" href="compute_momentum.html"><span class="doc">momentum</span></a> - translational momentum</p></li>
|
||
<li><p><a class="reference internal" href="compute_msd.html"><span class="doc">msd</span></a> - mean-squared displacement of group of atoms</p></li>
|
||
<li><p><a class="reference internal" href="compute_msd_chunk.html"><span class="doc">msd/chunk</span></a> - mean-squared displacement for each chunk</p></li>
|
||
<li><p><a class="reference internal" href="compute_msd_nongauss.html"><span class="doc">msd/nongauss</span></a> - MSD and non-Gaussian parameter of group of atoms</p></li>
|
||
<li><p><a class="reference internal" href="compute_nbond_atom.html"><span class="doc">nbond/atom</span></a> - calculates number of bonds per atom</p></li>
|
||
<li><p><a class="reference internal" href="compute_omega_chunk.html"><span class="doc">omega/chunk</span></a> - angular velocity for each chunk</p></li>
|
||
<li><p><a class="reference internal" href="compute_orientorder_atom.html"><span class="doc">orientorder/atom</span></a> - Steinhardt bond orientational order parameters Ql</p></li>
|
||
<li><p><a class="reference internal" href="compute_pace.html"><span class="doc">pace</span></a> - atomic cluster expansion descriptors and related quantities</p></li>
|
||
<li><p><a class="reference internal" href="compute_pair.html"><span class="doc">pair</span></a> - values computed by a pair style</p></li>
|
||
<li><p><a class="reference internal" href="compute_pair_local.html"><span class="doc">pair/local</span></a> - distance/energy/force of each pairwise interaction</p></li>
|
||
<li><p><a class="reference internal" href="compute_pe.html"><span class="doc">pe</span></a> - potential energy</p></li>
|
||
<li><p><a class="reference internal" href="compute_pe_atom.html"><span class="doc">pe/atom</span></a> - potential energy for each atom</p></li>
|
||
<li><p><a class="reference internal" href="compute_tally.html"><span class="doc">pe/mol/tally</span></a> - potential energy between two groups of atoms separated into intermolecular and intramolecular components via the tally callback mechanism</p></li>
|
||
<li><p><a class="reference internal" href="compute_tally.html"><span class="doc">pe/tally</span></a> - potential energy between two groups of atoms via the tally callback mechanism</p></li>
|
||
<li><p><a class="reference internal" href="compute_plasticity_atom.html"><span class="doc">plasticity/atom</span></a> - Peridynamic plasticity for each atom</p></li>
|
||
<li><p><a class="reference internal" href="compute_pod_atom.html"><span class="doc">pod/atom</span></a> - POD descriptors for each atom</p></li>
|
||
<li><p><a class="reference internal" href="compute_pod_atom.html"><span class="doc">podd/atom</span></a> - derivative of POD descriptors for each atom</p></li>
|
||
<li><p><a class="reference internal" href="compute_pod_atom.html"><span class="doc">pod/local</span></a> - local POD descriptors and their derivatives</p></li>
|
||
<li><p><a class="reference internal" href="compute_pod_atom.html"><span class="doc">pod/global</span></a> - global POD descriptors and their derivatives</p></li>
|
||
<li><p><a class="reference internal" href="compute_pressure.html"><span class="doc">pressure</span></a> - total pressure and pressure tensor</p></li>
|
||
<li><p><a class="reference internal" href="compute_pressure_alchemy.html"><span class="doc">pressure/alchemy</span></a> - mixed system total pressure and pressure tensor for <a class="reference internal" href="fix_alchemy.html"><span class="doc">fix alchemy</span></a> runs</p></li>
|
||
<li><p><a class="reference internal" href="compute_pressure_uef.html"><span class="doc">pressure/uef</span></a> - pressure tensor in the reference frame of an applied flow field</p></li>
|
||
<li><p><a class="reference internal" href="compute_property_atom.html"><span class="doc">property/atom</span></a> - convert atom attributes to per-atom vectors/arrays</p></li>
|
||
<li><p><a class="reference internal" href="compute_property_chunk.html"><span class="doc">property/chunk</span></a> - extract various per-chunk attributes</p></li>
|
||
<li><p><a class="reference internal" href="compute_property_grid.html"><span class="doc">property/grid</span></a> - convert per-grid attributes to per-grid vectors/arrays</p></li>
|
||
<li><p><a class="reference internal" href="compute_property_local.html"><span class="doc">property/local</span></a> - convert local attributes to local vectors/arrays</p></li>
|
||
<li><p><a class="reference internal" href="compute_ptm_atom.html"><span class="doc">ptm/atom</span></a> - determines the local lattice structure based on the Polyhedral Template Matching method</p></li>
|
||
<li><p><a class="reference internal" href="compute_rattlers_atom.html"><span class="doc">rattlers/atom</span></a> - identify under-coordinated rattler atoms</p></li>
|
||
<li><p><a class="reference internal" href="compute_rdf.html"><span class="doc">rdf</span></a> - radial distribution function <span class="math notranslate nohighlight">\(g(r)\)</span> histogram of group of atoms</p></li>
|
||
<li><p><a class="reference internal" href="compute_reaxff_atom.html"><span class="doc">reaxff/atom</span></a> - extract ReaxFF bond information</p></li>
|
||
<li><p><a class="reference internal" href="compute_reduce.html"><span class="doc">reduce</span></a> - combine per-atom quantities into a single global value</p></li>
|
||
<li><p><a class="reference internal" href="compute_reduce_chunk.html"><span class="doc">reduce/chunk</span></a> - reduce per-atom quantities within each chunk</p></li>
|
||
<li><p><a class="reference internal" href="compute_reduce.html"><span class="doc">reduce/region</span></a> - same as compute reduce, within a region</p></li>
|
||
<li><p><a class="reference internal" href="compute_rheo_property_atom.html"><span class="doc">rheo/property/atom</span></a> - convert atom attributes in RHEO package to per-atom vectors/arrays</p></li>
|
||
<li><p><a class="reference internal" href="compute_rigid_local.html"><span class="doc">rigid/local</span></a> - extract rigid body attributes</p></li>
|
||
<li><p><a class="reference internal" href="compute_saed.html"><span class="doc">saed</span></a> - electron diffraction intensity on a mesh of reciprocal lattice nodes</p></li>
|
||
<li><p><a class="reference internal" href="compute_slcsa_atom.html"><span class="doc">slcsa/atom</span></a> - perform Supervised Learning Crystal Structure Analysis (SL-CSA)</p></li>
|
||
<li><p><a class="reference internal" href="compute_slice.html"><span class="doc">slice</span></a> - extract values from global vector or array</p></li>
|
||
<li><p><a class="reference internal" href="compute_smd_contact_radius.html"><span class="doc">smd/contact/radius</span></a> - contact radius for Smooth Mach Dynamics</p></li>
|
||
<li><p><a class="reference internal" href="compute_smd_damage.html"><span class="doc">smd/damage</span></a> - damage status of SPH particles in Smooth Mach Dynamics</p></li>
|
||
<li><p><a class="reference internal" href="compute_smd_hourglass_error.html"><span class="doc">smd/hourglass/error</span></a> - error associated with approximated relative separation in Smooth Mach Dynamics</p></li>
|
||
<li><p><a class="reference internal" href="compute_smd_internal_energy.html"><span class="doc">smd/internal/energy</span></a> - per-particle enthalpy in Smooth Mach Dynamics</p></li>
|
||
<li><p><a class="reference internal" href="compute_smd_plastic_strain.html"><span class="doc">smd/plastic/strain</span></a> - equivalent plastic strain per particle in Smooth Mach Dynamics</p></li>
|
||
<li><p><a class="reference internal" href="compute_smd_plastic_strain_rate.html"><span class="doc">smd/plastic/strain/rate</span></a> - time rate of the equivalent plastic strain in Smooth Mach Dynamics</p></li>
|
||
<li><p><a class="reference internal" href="compute_smd_rho.html"><span class="doc">smd/rho</span></a> - per-particle mass density in Smooth Mach Dynamics</p></li>
|
||
<li><p><a class="reference internal" href="compute_smd_tlsph_defgrad.html"><span class="doc">smd/tlsph/defgrad</span></a> - deformation gradient in Smooth Mach Dynamics</p></li>
|
||
<li><p><a class="reference internal" href="compute_smd_tlsph_dt.html"><span class="doc">smd/tlsph/dt</span></a> - CFL-stable time increment per particle in Smooth Mach Dynamics</p></li>
|
||
<li><p><a class="reference internal" href="compute_smd_tlsph_num_neighs.html"><span class="doc">smd/tlsph/num/neighs</span></a> - number of particles inside the smoothing kernel radius for Smooth Mach Dynamics</p></li>
|
||
<li><p><a class="reference internal" href="compute_smd_tlsph_shape.html"><span class="doc">smd/tlsph/shape</span></a> - current shape of the volume of a particle for Smooth Mach Dynamics</p></li>
|
||
<li><p><a class="reference internal" href="compute_smd_tlsph_strain.html"><span class="doc">smd/tlsph/strain</span></a> - Green–Lagrange strain tensor for Smooth Mach Dynamics</p></li>
|
||
<li><p><a class="reference internal" href="compute_smd_tlsph_strain_rate.html"><span class="doc">smd/tlsph/strain/rate</span></a> - rate of strain for Smooth Mach Dynamics</p></li>
|
||
<li><p><a class="reference internal" href="compute_smd_tlsph_stress.html"><span class="doc">smd/tlsph/stress</span></a> - per-particle Cauchy stress tensor for SPH particles</p></li>
|
||
<li><p><a class="reference internal" href="compute_smd_triangle_vertices.html"><span class="doc">smd/triangle/vertices</span></a> - coordinates of vertices corresponding to the triangle elements of a mesh for Smooth Mach Dynamics</p></li>
|
||
<li><p><a class="reference internal" href="compute_smd_ulsph_effm.html"><span class="doc">smd/ulsph/effm</span></a> - per-particle effective shear modulus</p></li>
|
||
<li><p><a class="reference internal" href="compute_smd_ulsph_num_neighs.html"><span class="doc">smd/ulsph/num/neighs</span></a> - number of neighbor particles inside the smoothing kernel radius for Smooth Mach Dynamics</p></li>
|
||
<li><p><a class="reference internal" href="compute_smd_ulsph_strain.html"><span class="doc">smd/ulsph/strain</span></a> - logarithmic strain tensor for Smooth Mach Dynamics</p></li>
|
||
<li><p><a class="reference internal" href="compute_smd_ulsph_strain_rate.html"><span class="doc">smd/ulsph/strain/rate</span></a> - logarithmic strain rate for Smooth Mach Dynamics</p></li>
|
||
<li><p><a class="reference internal" href="compute_smd_ulsph_stress.html"><span class="doc">smd/ulsph/stress</span></a> - per-particle Cauchy stress tensor and von Mises equivalent stress in Smooth Mach Dynamics</p></li>
|
||
<li><p><a class="reference internal" href="compute_smd_vol.html"><span class="doc">smd/vol</span></a> - per-particle volumes and their sum in Smooth Mach Dynamics</p></li>
|
||
<li><p><a class="reference internal" href="compute_sna_atom.html"><span class="doc">snap</span></a> - gradients of SNAP energy and forces with respect to linear coefficients and related quantities for fitting SNAP potentials</p></li>
|
||
<li><p><a class="reference internal" href="compute_sna_atom.html"><span class="doc">sna/atom</span></a> - bispectrum components for each atom</p></li>
|
||
<li><p><a class="reference internal" href="compute_sna_atom.html"><span class="doc">sna/grid</span></a> - global array of bispectrum components on a regular grid</p></li>
|
||
<li><p><a class="reference internal" href="compute_sna_atom.html"><span class="doc">sna/grid/local</span></a> - local array of bispectrum components on a regular grid</p></li>
|
||
<li><p><a class="reference internal" href="compute_sna_atom.html"><span class="doc">snad/atom</span></a> - derivative of bispectrum components for each atom</p></li>
|
||
<li><p><a class="reference internal" href="compute_sna_atom.html"><span class="doc">snav/atom</span></a> - virial contribution from bispectrum components for each atom</p></li>
|
||
<li><p><a class="reference internal" href="compute_sph_e_atom.html"><span class="doc">sph/e/atom</span></a> - per-atom internal energy of Smooth-Particle Hydrodynamics atoms</p></li>
|
||
<li><p><a class="reference internal" href="compute_sph_rho_atom.html"><span class="doc">sph/rho/atom</span></a> - per-atom density of Smooth-Particle Hydrodynamics atoms</p></li>
|
||
<li><p><a class="reference internal" href="compute_sph_t_atom.html"><span class="doc">sph/t/atom</span></a> - per-atom internal temperature of Smooth-Particle Hydrodynamics atoms</p></li>
|
||
<li><p><a class="reference internal" href="compute_spin.html"><span class="doc">spin</span></a> - magnetic quantities for a system of atoms having spins</p></li>
|
||
<li><p><a class="reference internal" href="compute_stress_atom.html"><span class="doc">stress/atom</span></a> - stress tensor for each atom</p></li>
|
||
<li><p><a class="reference internal" href="compute_stress_cartesian.html"><span class="doc">stress/cartesian</span></a> - stress tensor in cartesian coordinates</p></li>
|
||
<li><p><a class="reference internal" href="compute_stress_curvilinear.html"><span class="doc">stress/cylinder</span></a> - stress tensor in cylindrical coordinates</p></li>
|
||
<li><p><a class="reference internal" href="compute_stress_mop.html"><span class="doc">stress/mop</span></a> - normal components of the local stress tensor using the method of planes</p></li>
|
||
<li><p><a class="reference internal" href="compute_stress_mop.html"><span class="doc">stress/mop/profile</span></a> - profile of the normal components of the local stress tensor using the method of planes</p></li>
|
||
<li><p><a class="reference internal" href="compute_stress_curvilinear.html"><span class="doc">stress/spherical</span></a> - stress tensor in spherical coordinates</p></li>
|
||
<li><p><a class="reference internal" href="compute_tally.html"><span class="doc">stress/tally</span></a> - stress between two groups of atoms via the tally callback mechanism</p></li>
|
||
<li><p><a class="reference internal" href="compute_tdpd_cc_atom.html"><span class="doc">tdpd/cc/atom</span></a> - per-atom chemical concentration of a specified species for each tDPD particle</p></li>
|
||
<li><p><a class="reference internal" href="compute_temp.html"><span class="doc">temp</span></a> - temperature of group of atoms</p></li>
|
||
<li><p><a class="reference internal" href="compute_temp_asphere.html"><span class="doc">temp/asphere</span></a> - temperature of aspherical particles</p></li>
|
||
<li><p><a class="reference internal" href="compute_temp_body.html"><span class="doc">temp/body</span></a> - temperature of body particles</p></li>
|
||
<li><p><a class="reference internal" href="compute_temp_chunk.html"><span class="doc">temp/chunk</span></a> - temperature of each chunk</p></li>
|
||
<li><p><a class="reference internal" href="compute_temp_com.html"><span class="doc">temp/com</span></a> - temperature after subtracting center-of-mass velocity</p></li>
|
||
<li><p><a class="reference internal" href="compute_temp_cs.html"><span class="doc">temp/cs</span></a> - temperature based on the center-of-mass velocity of atom pairs that are bonded to each other</p></li>
|
||
<li><p><a class="reference internal" href="compute_temp_deform.html"><span class="doc">temp/deform</span></a> - temperature excluding box deformation velocity</p></li>
|
||
<li><p><a class="reference internal" href="compute_temp_deform_eff.html"><span class="doc">temp/deform/eff</span></a> - temperature excluding box deformation velocity in the electron force field model</p></li>
|
||
<li><p><a class="reference internal" href="compute_temp_drude.html"><span class="doc">temp/drude</span></a> - temperature of Core–Drude pairs</p></li>
|
||
<li><p><a class="reference internal" href="compute_temp_eff.html"><span class="doc">temp/eff</span></a> - temperature of a group of nuclei and electrons in the electron force field model</p></li>
|
||
<li><p><a class="reference internal" href="compute_temp_partial.html"><span class="doc">temp/partial</span></a> - temperature excluding one or more dimensions of velocity</p></li>
|
||
<li><p><a class="reference internal" href="compute_temp_profile.html"><span class="doc">temp/profile</span></a> - temperature excluding a binned velocity profile</p></li>
|
||
<li><p><a class="reference internal" href="compute_temp_ramp.html"><span class="doc">temp/ramp</span></a> - temperature excluding ramped velocity component</p></li>
|
||
<li><p><a class="reference internal" href="compute_temp_region.html"><span class="doc">temp/region</span></a> - temperature of a region of atoms</p></li>
|
||
<li><p><a class="reference internal" href="compute_temp_region_eff.html"><span class="doc">temp/region/eff</span></a> - temperature of a region of nuclei and electrons in the electron force field model</p></li>
|
||
<li><p><a class="reference internal" href="compute_temp_rotate.html"><span class="doc">temp/rotate</span></a> - temperature of a group of atoms after subtracting out their center-of-mass and angular velocities</p></li>
|
||
<li><p><a class="reference internal" href="compute_temp_sphere.html"><span class="doc">temp/sphere</span></a> - temperature of spherical particles</p></li>
|
||
<li><p><a class="reference internal" href="compute_temp_uef.html"><span class="doc">temp/uef</span></a> - kinetic energy tensor in the reference frame of an applied flow field</p></li>
|
||
<li><p><a class="reference internal" href="compute_ti.html"><span class="doc">ti</span></a> - thermodynamic integration free energy values</p></li>
|
||
<li><p><a class="reference internal" href="compute_torque_chunk.html"><span class="doc">torque/chunk</span></a> - torque applied on each chunk</p></li>
|
||
<li><p><a class="reference internal" href="compute_vacf.html"><span class="doc">vacf</span></a> - velocity auto-correlation function of group of atoms</p></li>
|
||
<li><p><a class="reference internal" href="compute_vcm_chunk.html"><span class="doc">vcm/chunk</span></a> - velocity of center-of-mass for each chunk</p></li>
|
||
<li><p><a class="reference internal" href="compute_viscosity_cos.html"><span class="doc">viscosity/cos</span></a> - velocity profile under cosine-shaped acceleration</p></li>
|
||
<li><p><a class="reference internal" href="compute_voronoi_atom.html"><span class="doc">voronoi/atom</span></a> - Voronoi volume and neighbors for each atom</p></li>
|
||
<li><p><a class="reference internal" href="compute_xrd.html"><span class="doc">xrd</span></a> - X-ray diffraction intensity on a mesh of reciprocal lattice nodes</p></li>
|
||
</ul>
|
||
</section>
|
||
<section id="restrictions">
|
||
<h2>Restrictions<a class="headerlink" href="#restrictions" title="Link to this heading"></a></h2>
|
||
<p>none</p>
|
||
</section>
|
||
<section id="related-commands">
|
||
<h2>Related commands<a class="headerlink" href="#related-commands" title="Link to this heading"></a></h2>
|
||
<p><a class="reference internal" href="uncompute.html"><span class="doc">uncompute</span></a>, <a class="reference internal" href="compute_modify.html"><span class="doc">compute_modify</span></a>,
|
||
<a class="reference internal" href="fix_ave_atom.html"><span class="doc">fix ave/atom</span></a>, <a class="reference internal" href="fix_ave_time.html"><span class="doc">fix ave/time</span></a>,
|
||
<a class="reference internal" href="fix_ave_histo.html"><span class="doc">fix ave/histo</span></a></p>
|
||
</section>
|
||
<section id="default">
|
||
<h2>Default<a class="headerlink" href="#default" title="Link to this heading"></a></h2>
|
||
<p>none</p>
|
||
</section>
|
||
</section>
|
||
|
||
|
||
</div>
|
||
</div>
|
||
<footer><div class="rst-footer-buttons" role="navigation" aria-label="Footer">
|
||
<a href="comm_style.html" class="btn btn-neutral float-left" title="comm_style command" accesskey="p" rel="prev"><span class="fa fa-arrow-circle-left" aria-hidden="true"></span> Previous</a>
|
||
<a href="compute_modify.html" class="btn btn-neutral float-right" title="compute_modify command" 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> |