474 lines
36 KiB
HTML
474 lines
36 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>run 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/run.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="run_style command" href="run_style.html" />
|
|
<link rel="prev" title="restart command" href="restart.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"><a class="reference internal" href="compute.html">compute command</a></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 current"><a class="current reference internal" href="#">run 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="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">run 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="restart.html" class="btn btn-neutral float-left" title="restart command" accesskey="p"><span class="fa fa-arrow-circle-left" aria-hidden="true"></span> Previous</a>
|
|
<a href="run_style.html" class="btn btn-neutral float-right" title="run_style 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="run-command">
|
|
<span id="index-0"></span><h1>run command<a class="headerlink" href="#run-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">run</span><span class="w"> </span><span class="n">N</span><span class="w"> </span><span class="n">keyword</span><span class="w"> </span><span class="n">values</span><span class="w"> </span><span class="n">...</span>
|
|
</pre></div>
|
|
</div>
|
|
<ul>
|
|
<li><p>N = # of timesteps</p></li>
|
|
<li><p>zero or more keyword/value pairs may be appended</p></li>
|
|
<li><p>keyword = <em>upto</em> or <em>start</em> or <em>stop</em> or <em>pre</em> or <em>post</em> or <em>every</em></p>
|
|
<pre class="literal-block"><em>upto</em> value = none
|
|
<em>start</em> value = N1
|
|
N1 = timestep at which 1st run started
|
|
<em>stop</em> value = N2
|
|
N2 = timestep at which last run will end
|
|
<em>pre</em> value = <em>no</em> or <em>yes</em>
|
|
<em>post</em> value = <em>no</em> or <em>yes</em>
|
|
<em>every</em> values = M c1 c2 ...
|
|
M = break the run into M-timestep segments and invoke one or more commands between each segment
|
|
c1,c2,...,cN = one or more LAMMPS commands, each enclosed in quotes
|
|
c1 = NULL means no command will be invoked</pre>
|
|
</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">run</span><span class="w"> </span><span class="m">10000</span>
|
|
<span class="k">run</span><span class="w"> </span><span class="m">1000000</span><span class="w"> </span><span class="n">upto</span>
|
|
<span class="k">run</span><span class="w"> </span><span class="m">100</span><span class="w"> </span><span class="n">start</span><span class="w"> </span><span class="m">0</span><span class="w"> </span><span class="n">stop</span><span class="w"> </span><span class="m">1000</span>
|
|
<span class="k">run</span><span class="w"> </span><span class="m">1000</span><span class="w"> </span><span class="n">pre</span><span class="w"> </span><span class="n">no</span><span class="w"> </span><span class="n">post</span><span class="w"> </span><span class="n">yes</span>
|
|
<span class="k">run</span><span class="w"> </span><span class="m">100000</span><span class="w"> </span><span class="n">start</span><span class="w"> </span><span class="m">0</span><span class="w"> </span><span class="n">stop</span><span class="w"> </span><span class="m">1000000</span><span class="w"> </span><span class="n">every</span><span class="w"> </span><span class="m">1000</span><span class="w"> </span><span class="s">"print 'Protein Rg = $r'"</span>
|
|
<span class="k">run</span><span class="w"> </span><span class="m">100000</span><span class="w"> </span><span class="n">every</span><span class="w"> </span><span class="m">1000</span><span class="w"> </span><span class="n">NULL</span>
|
|
</pre></div>
|
|
</div>
|
|
</section>
|
|
<section id="description">
|
|
<h2>Description<a class="headerlink" href="#description" title="Link to this heading"></a></h2>
|
|
<p>Run or continue dynamics for a specified number of timesteps.</p>
|
|
<p>When the <a class="reference internal" href="run_style.html"><span class="doc">run style</span></a> is <em>respa</em>, N refers to outer
|
|
loop (largest) timesteps.</p>
|
|
<p>A value of N = 0 is acceptable; only the thermodynamics of the system
|
|
are computed and printed without taking a timestep.</p>
|
|
<p>The <em>upto</em> keyword means to perform a run starting at the current
|
|
timestep up to the specified timestep. E.g. if the current timestep
|
|
is 10,000 and “run 100000 upto” is used, then an additional 90,000
|
|
timesteps will be run. This can be useful for very long runs on a
|
|
machine that allocates chunks of time and terminate your job when time
|
|
is exceeded. If you need to restart your script multiple times
|
|
(reading in the last restart file), you can keep restarting your
|
|
script with the same run command until the simulation finally
|
|
completes.</p>
|
|
<p>The <em>start</em> or <em>stop</em> keywords can be used if multiple runs are being
|
|
performed and you want a <a class="reference internal" href="fix.html"><span class="doc">fix</span></a> command that changes some
|
|
value over time (e.g. temperature) to make the change across the
|
|
entire set of runs and not just a single run. See the page for
|
|
individual fixes to see which ones can be used with the <em>start/stop</em>
|
|
keywords.</p>
|
|
<p>For example, consider this fix followed by 10 run commands:</p>
|
|
<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="k">fix </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">nvt</span><span class="w"> </span><span class="m">200.0</span><span class="w"> </span><span class="m">300.0</span><span class="w"> </span><span class="m">1.0</span>
|
|
<span class="k">run</span><span class="w"> </span><span class="m">1000</span><span class="w"> </span><span class="n">start</span><span class="w"> </span><span class="m">0</span><span class="w"> </span><span class="n">stop</span><span class="w"> </span><span class="m">10000</span>
|
|
<span class="k">run</span><span class="w"> </span><span class="m">1000</span><span class="w"> </span><span class="n">start</span><span class="w"> </span><span class="m">0</span><span class="w"> </span><span class="n">stop</span><span class="w"> </span><span class="m">10000</span>
|
|
<span class="n">...</span>
|
|
<span class="k">run</span><span class="w"> </span><span class="m">1000</span><span class="w"> </span><span class="n">start</span><span class="w"> </span><span class="m">0</span><span class="w"> </span><span class="n">stop</span><span class="w"> </span><span class="m">10000</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>The NVT fix ramps the target temperature from 200.0 to 300.0 during a
|
|
run. If the run commands did not have the start/stop keywords (just
|
|
“run 1000”), then the temperature would ramp from 200.0 to 300.0
|
|
during the 1000 steps of each run. With the start/stop keywords, the
|
|
ramping takes place over the 10000 steps of all runs together.</p>
|
|
<p>The <em>pre</em> and <em>post</em> keywords can be used to streamline the setup,
|
|
clean-up, and associated output to the screen that happens before and
|
|
after a run. This can be useful if you wish to do many short runs in
|
|
succession (e.g. LAMMPS is being called as a library which is doing
|
|
other computations between successive short LAMMPS runs).</p>
|
|
<p>By default (pre and post = yes), LAMMPS creates neighbor lists,
|
|
computes forces, and imposes fix constraints before every run. And
|
|
after every run it gathers and prints timings statistics. If a run is
|
|
just a continuation of a previous run (i.e. no settings are changed),
|
|
the initial computation is not necessary; the old neighbor list is
|
|
still valid as are the forces. So if <em>pre</em> is specified as “no” then
|
|
the initial setup is skipped, except for printing thermodynamic info.
|
|
Note that if <em>pre</em> is set to “no” for the very first run LAMMPS
|
|
performs, then it is overridden, since the initial setup computations
|
|
must be done.</p>
|
|
<div class="admonition note">
|
|
<p class="admonition-title">Note</p>
|
|
<p>If your input script changes the system between 2 runs, then the
|
|
initial setup must be performed to ensure the change is recognized by
|
|
all parts of the code that are affected. Examples are adding a
|
|
<a class="reference internal" href="fix.html"><span class="doc">fix</span></a> or <a class="reference internal" href="dump.html"><span class="doc">dump</span></a> or <a class="reference internal" href="compute.html"><span class="doc">compute</span></a>, changing
|
|
a <a class="reference internal" href="neigh_modify.html"><span class="doc">neighbor</span></a> list parameter, or writing restart file
|
|
which can migrate atoms between processors. LAMMPS has no easy way to
|
|
check if this has happened, but it is an error to use the <em>pre no</em>
|
|
option in this case.</p>
|
|
</div>
|
|
<p>If <em>post</em> is specified as “no”, the full timing summary is skipped;
|
|
only a one-line summary timing is printed.</p>
|
|
<p>The <em>every</em> keyword provides a means of breaking a LAMMPS run into a
|
|
series of shorter runs. Optionally, one or more LAMMPS commands (c1,
|
|
c2, …, cN) will be executed in between the short runs. If used, the
|
|
<em>every</em> keyword must be the last keyword, since it has a variable
|
|
number of arguments. Each of the trailing arguments is a single
|
|
LAMMPS command, and each command should be enclosed in quotes, so that
|
|
the entire command will be treated as a single argument. This will
|
|
also prevent any variables in the command from being evaluated until
|
|
it is executed multiple times during the run. Note that if a command
|
|
itself needs one of its arguments quoted (e.g. the <a class="reference internal" href="print.html"><span class="doc">print</span></a>
|
|
command), then you can use a combination of single and double quotes,
|
|
as in the example above or below.</p>
|
|
<p>The <em>every</em> keyword is a means to avoid listing a long series of runs
|
|
and interleaving commands in your input script. For example, a
|
|
<a class="reference internal" href="print.html"><span class="doc">print</span></a> command could be invoked or a <a class="reference internal" href="fix.html"><span class="doc">fix</span></a> could
|
|
be redefined, e.g. to reset a thermostat temperature. Or this could
|
|
be useful for invoking a command you have added to LAMMPS that wraps
|
|
some other code (e.g. as a library) to perform a computation
|
|
periodically during a long LAMMPS run. See the <a class="reference internal" href="Modify.html"><span class="doc">Modify</span></a>
|
|
doc page for info about how to add new commands to LAMMPS. See the
|
|
<a class="reference internal" href="Howto_couple.html"><span class="doc">Howto couple</span></a> page for ideas about how to
|
|
couple LAMMPS to other codes.</p>
|
|
<p>With the <em>every</em> option, N total steps are simulated, in shorter runs
|
|
of M steps each. After each M-length run, the specified commands are
|
|
invoked. If only a single command is specified as NULL, then no
|
|
command is invoked. Thus these lines:</p>
|
|
<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="k">variable </span><span class="nv nv-Identifier">q</span><span class="w"> </span><span class="n">equal</span><span class="w"> </span><span class="n">x[100]</span>
|
|
<span class="k">run</span><span class="w"> </span><span class="m">6000</span><span class="w"> </span><span class="n">every</span><span class="w"> </span><span class="m">2000</span><span class="w"> </span><span class="s">"print 'Coord = $q'"</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>are the equivalent of:</p>
|
|
<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="k">variable </span><span class="nv nv-Identifier">q</span><span class="w"> </span><span class="n">equal</span><span class="w"> </span><span class="n">x[100]</span>
|
|
<span class="k">run</span><span class="w"> </span><span class="m">2000</span>
|
|
<span class="k">print</span><span class="w"> </span><span class="s">"Coord = $q"</span>
|
|
<span class="k">run</span><span class="w"> </span><span class="m">2000</span>
|
|
<span class="k">print</span><span class="w"> </span><span class="s">"Coord = $q"</span>
|
|
<span class="k">run</span><span class="w"> </span><span class="m">2000</span>
|
|
<span class="k">print</span><span class="w"> </span><span class="s">"Coord = $q"</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>which does 3 runs of 2000 steps and prints the x-coordinate of a
|
|
particular atom between runs. Note that the variable “$q” will
|
|
be evaluated afresh each time the print command is executed.</p>
|
|
<p>Note that by using the line continuation character “&”, the run every
|
|
command can be spread across many lines, though it is still a single
|
|
command:</p>
|
|
<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="k">run</span><span class="w"> </span><span class="m">100000</span><span class="w"> </span><span class="n">every</span><span class="w"> </span><span class="m">1000</span><span class="w"> </span><span class="o">&</span>
|
|
<span class="w"> </span><span class="s">"print 'Minimum value = $a'"</span><span class="w"> </span><span class="o">&</span>
|
|
<span class="w"> </span><span class="s">"print 'Maximum value = $b'"</span><span class="w"> </span><span class="o">&</span>
|
|
<span class="w"> </span><span class="s">"print 'Temp = $c'"</span><span class="w"> </span><span class="o">&</span>
|
|
<span class="w"> </span><span class="s">"print 'Press = $d'"</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>If the <em>pre</em> and <em>post</em> options are set to “no” when used with the
|
|
<em>every</em> keyword, then the first run will do the full setup and the last
|
|
run will print the full timing summary, but these operations will be
|
|
skipped for intermediate runs.</p>
|
|
<div class="admonition note">
|
|
<p class="admonition-title">Note</p>
|
|
<p>You might wish to specify a command that exits the run by
|
|
jumping out of the loop, e.g.</p>
|
|
</div>
|
|
<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="k">variable </span><span class="nv nv-Identifier">t</span><span class="w"> </span><span class="n">equal</span><span class="w"> </span><span class="n">temp</span>
|
|
<span class="k">run</span><span class="w"> </span><span class="m">10000</span><span class="w"> </span><span class="n">every</span><span class="w"> </span><span class="m">100</span><span class="w"> </span><span class="s">"if '$t < 300.0' then 'jump SELF afterrun'"</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>However, this will not work. The run command simply executes each
|
|
command one at a time each time it pauses, then continues the run.</p>
|
|
<p>Instead, you should use the <a class="reference internal" href="fix_halt.html"><span class="doc">fix halt</span></a> command, which
|
|
has additional options for how to exit the run.</p>
|
|
</section>
|
|
<section id="restrictions">
|
|
<h2>Restrictions<a class="headerlink" href="#restrictions" title="Link to this heading"></a></h2>
|
|
<p>When not using the <em>upto</em> keyword, the number of specified timesteps N
|
|
must fit in a signed 32-bit integer, so you are limited to slightly
|
|
more than 2 billion steps (2^31) in a single run. When using <em>upto</em>,
|
|
N can be larger than a signed 32-bit integer, however the difference
|
|
between N and the current timestep must still be no larger than
|
|
2^31 steps.</p>
|
|
<p>However, with or without the <em>upto</em> keyword, you can perform
|
|
successive runs to run a simulation for any number of steps (ok, up to
|
|
2^63 total steps). I.e. the timestep counter within LAMMPS is a
|
|
64-bit signed integer.</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="minimize.html"><span class="doc">minimize</span></a>, <a class="reference internal" href="run_style.html"><span class="doc">run_style</span></a>,
|
|
<a class="reference internal" href="temper.html"><span class="doc">temper</span></a>, <a class="reference internal" href="fix_halt.html"><span class="doc">fix halt</span></a></p>
|
|
</section>
|
|
<section id="default">
|
|
<h2>Default<a class="headerlink" href="#default" title="Link to this heading"></a></h2>
|
|
<p>The option defaults are start = the current timestep, stop = current
|
|
timestep + N, pre = yes, and post = yes.</p>
|
|
</section>
|
|
</section>
|
|
|
|
|
|
</div>
|
|
</div>
|
|
<footer><div class="rst-footer-buttons" role="navigation" aria-label="Footer">
|
|
<a href="restart.html" class="btn btn-neutral float-left" title="restart command" accesskey="p" rel="prev"><span class="fa fa-arrow-circle-left" aria-hidden="true"></span> Previous</a>
|
|
<a href="run_style.html" class="btn btn-neutral float-right" title="run_style 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> |