498 lines
41 KiB
HTML
498 lines
41 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>create_box 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/create_box.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="delete_atoms command" href="delete_atoms.html" />
|
||
<link rel="prev" title="create_bonds command" href="create_bonds.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 current"><a class="current reference internal" href="#">create_box 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="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">create_box 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="create_bonds.html" class="btn btn-neutral float-left" title="create_bonds command" accesskey="p"><span class="fa fa-arrow-circle-left" aria-hidden="true"></span> Previous</a>
|
||
<a href="delete_atoms.html" class="btn btn-neutral float-right" title="delete_atoms 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="create-box-command">
|
||
<span id="index-0"></span><h1>create_box command<a class="headerlink" href="#create-box-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">create_box </span><span class="nv nv-Identifier">N</span><span class="w"> </span><span class="nv nv-Identifier">region-ID</span><span class="w"> </span><span class="n">keyword</span><span class="w"> </span><span class="n">value</span><span class="w"> </span><span class="n">...</span>
|
||
<span class="k">create_box </span><span class="nv nv-Identifier">N</span><span class="w"> </span><span class="nv nv-Identifier">NULL</span><span class="w"> </span><span class="n">alo</span><span class="w"> </span><span class="n">ahi</span><span class="w"> </span><span class="n">blo</span><span class="w"> </span><span class="n">bhi</span><span class="w"> </span><span class="n">clo</span><span class="w"> </span><span class="n">chi</span><span class="w"> </span><span class="n">keyword</span><span class="w"> </span><span class="n">value</span><span class="w"> </span><span class="n">...</span>
|
||
</pre></div>
|
||
</div>
|
||
<ul>
|
||
<li><p>N = # of atom types to use in this simulation</p></li>
|
||
<li><p>region-ID = ID of region to use as simulation domain or NULL for general triclinic box</p></li>
|
||
<li><p>alo,ahi,blo,bhi,clo,chi = multipliers on a1,a2,a3 vectors defined by <a class="reference internal" href="lattice.html"><span class="doc">lattice</span></a> command (only when region-ID = NULL)</p></li>
|
||
<li><p>zero or more keyword/value pairs may be appended</p></li>
|
||
<li><p>keyword = <em>bond/types</em> or <em>angle/types</em> or <em>dihedral/types</em> or <em>improper/types</em> or <em>extra/bond/per/atom</em> or <em>extra/angle/per/atom</em> or <em>extra/dihedral/per/atom</em> or <em>extra/improper/per/atom</em> or <em>extra/special/per/atom</em></p>
|
||
<pre class="literal-block"><em>bond/types</em> value = # of bond types
|
||
<em>angle/types</em> value = # of angle types
|
||
<em>dihedral/types</em> value = # of dihedral types
|
||
<em>improper/types</em> value = # of improper types
|
||
<em>extra/bond/per/atom</em> value = # of bonds per atom
|
||
<em>extra/angle/per/atom</em> value = # of angles per atom
|
||
<em>extra/dihedral/per/atom</em> value = # of dihedrals per atom
|
||
<em>extra/improper/per/atom</em> value = # of impropers per atom
|
||
<em>extra/special/per/atom</em> value = # of special neighbors per atom</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="c"># orthogonal or restricted triclinic box using regionID = mybox</span>
|
||
<span class="k">create_box </span><span class="nv nv-Identifier">2</span><span class="w"> </span><span class="nv nv-Identifier">mybox</span>
|
||
<span class="k">create_box </span><span class="nv nv-Identifier">2</span><span class="w"> </span><span class="nv nv-Identifier">mybox</span><span class="w"> </span><span class="n">bond</span><span class="o">/</span><span class="n">types</span><span class="w"> </span><span class="m">2</span><span class="w"> </span><span class="n">extra</span><span class="o">/</span><span class="n">bond</span><span class="o">/</span><span class="n">per</span><span class="o">/</span><span class="n">atom</span><span class="w"> </span><span class="m">1</span>
|
||
</pre></div>
|
||
</div>
|
||
<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="c"># 2d general triclinic box using primitive cell for 2d hex lattice</span>
|
||
<span class="k">lattice</span><span class="w"> </span><span class="n">custom</span><span class="w"> </span><span class="m">1.0</span><span class="w"> </span><span class="n">a1</span><span class="w"> </span><span class="m">1.0</span><span class="w"> </span><span class="m">0.0</span><span class="w"> </span><span class="m">0.0</span><span class="w"> </span><span class="n">a2</span><span class="w"> </span><span class="m">0.5</span><span class="w"> </span><span class="m">0.86602540378</span><span class="w"> </span><span class="m">0.0</span><span class="w"> </span><span class="o">&</span>
|
||
<span class="w"> </span><span class="n">a3</span><span class="w"> </span><span class="m">0.0</span><span class="w"> </span><span class="m">0.0</span><span class="w"> </span><span class="m">1.0</span><span class="w"> </span><span class="n">basis</span><span class="w"> </span><span class="m">0.0</span><span class="w"> </span><span class="m">0.0</span><span class="w"> </span><span class="m">0.0</span><span class="w"> </span><span class="n">triclinic</span><span class="o">/</span><span class="n">general</span>
|
||
<span class="k">create_box </span><span class="nv nv-Identifier">1</span><span class="w"> </span><span class="nv nv-Identifier">NULL</span><span class="w"> </span><span class="m">0</span><span class="w"> </span><span class="m">5</span><span class="w"> </span><span class="m">0</span><span class="w"> </span><span class="m">5</span><span class="w"> </span><span class="o">-</span><span class="m">0.5</span><span class="w"> </span><span class="m">0.5</span>
|
||
</pre></div>
|
||
</div>
|
||
<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="c"># 3d general triclinic box using primitive cell for 3d fcc lattice</span>
|
||
<span class="k">lattice</span><span class="w"> </span><span class="n">custom</span><span class="w"> </span><span class="m">1.0</span><span class="w"> </span><span class="n">a2</span><span class="w"> </span><span class="m">0.0</span><span class="w"> </span><span class="m">0.5</span><span class="w"> </span><span class="m">0.5</span><span class="w"> </span><span class="n">a1</span><span class="w"> </span><span class="m">0.5</span><span class="w"> </span><span class="m">0.0</span><span class="w"> </span><span class="m">0.5</span><span class="w"> </span><span class="n">a3</span><span class="w"> </span><span class="m">0.5</span><span class="w"> </span><span class="m">0.5</span><span class="w"> </span><span class="m">0.0</span><span class="w"> </span><span class="n">basis</span><span class="w"> </span><span class="m">0.0</span><span class="w"> </span><span class="m">0.0</span><span class="w"> </span><span class="m">0.0</span><span class="w"> </span><span class="n">triclinic</span><span class="o">/</span><span class="n">general</span>
|
||
<span class="n">create</span><span class="w"> </span><span class="n">box</span><span class="w"> </span><span class="m">1</span><span class="w"> </span><span class="n">NULL</span><span class="w"> </span><span class="o">-</span><span class="m">5</span><span class="w"> </span><span class="m">5</span><span class="w"> </span><span class="o">-</span><span class="m">10</span><span class="w"> </span><span class="m">10</span><span class="w"> </span><span class="m">0</span><span class="w"> </span><span class="m">20</span>
|
||
</pre></div>
|
||
</div>
|
||
</section>
|
||
<section id="description">
|
||
<h2>Description<a class="headerlink" href="#description" title="Link to this heading"></a></h2>
|
||
<p>This command creates a simulation box. It also partitions the box into
|
||
a regular 3d grid of smaller sub-boxes, one per processor (MPI task).
|
||
The geometry of the partitioning is based on the size and shape of the
|
||
simulation box, the number of processors being used and the settings
|
||
of the <a class="reference internal" href="processors.html"><span class="doc">processors</span></a> command. The partitioning can
|
||
later be changed by the <a class="reference internal" href="balance.html"><span class="doc">balance</span></a> or <a class="reference internal" href="fix_balance.html"><span class="doc">fix balance</span></a> commands.</p>
|
||
<p>Simulation boxes in LAMMPS can be either orthogonal or triclinic in
|
||
shape. Orthogonal boxes are a brick in 3d (rectangle in 2d) with 6
|
||
faces that are each perpendicular to one of the standard xyz
|
||
coordinate axes. Triclinic boxes are a parallelepiped in 3d
|
||
(parallelogram in 2d) with opposite pairs of faces parallel to each
|
||
other. LAMMPS supports two forms of triclinic boxes, restricted and
|
||
general, which differ in how the box is oriented with respect to the
|
||
xyz coordinate axes. See the <a class="reference internal" href="Howto_triclinic.html"><span class="doc">Howto triclinic</span></a>
|
||
for a detailed description of all 3 kinds of simulation boxes.</p>
|
||
<p>The argument <em>N</em> is the number of atom types that will be used in the
|
||
simulation.</p>
|
||
<p>Orthogonal and restricted triclinic boxes are created by specifying a
|
||
region ID previously defined by the <a class="reference internal" href="region.html"><span class="doc">region</span></a> command.
|
||
General triclinic boxes are discussed below.</p>
|
||
<p>If the region is not of style <em>prism</em>, then LAMMPS encloses the region
|
||
(block, sphere, etc.) with an axis-aligned orthogonal bounding box
|
||
which becomes the simulation domain. For a 2d simulation, the zlo and
|
||
zhi values of the simulation box must straddle zero.</p>
|
||
<p>If the region is of style <em>prism</em>, LAMMPS creates a non-orthogonal
|
||
simulation domain shaped as a parallelepiped with triclinic symmetry.
|
||
As defined by the <a class="reference internal" href="region.html"><span class="doc">region prism</span></a> command, the
|
||
parallelepiped has an “origin” at (xlo,ylo,zlo) and three edge vectors
|
||
starting from the origin given by <span class="math notranslate nohighlight">\(\vec a =
|
||
(x_\text{hi}-x_\text{lo},0,0)\)</span>; <span class="math notranslate nohighlight">\(\vec b =
|
||
(xy,y_\text{hi}-y_\text{lo},0)\)</span>; and <span class="math notranslate nohighlight">\(\vec c =
|
||
(xz,yz,z_\text{hi}-z_\text{lo})\)</span>. In LAMMPS lingo, this is a
|
||
restricted triclinic box because the three edge vectors cannot be
|
||
defined in arbitrary (general) directions. The parameters <em>xy</em>,
|
||
<em>xz</em>, and <em>yz</em> can be 0.0 or positive or negative values and are
|
||
called “tilt factors” because they are the amount of displacement
|
||
applied to faces of an originally orthogonal box to transform it into
|
||
the parallelepiped. For a 2d simulation, the zlo and zhi values of
|
||
the simulation box must straddle zero.</p>
|
||
<p>Typically a <em>prism</em> region used with the create_box command should
|
||
have tilt factors <span class="math notranslate nohighlight">\((xy,xz,yz)\)</span> that do not skew the box more
|
||
than half the distance of the parallel box length. For example, if
|
||
<span class="math notranslate nohighlight">\(x_\text{lo} = 2\)</span> and <span class="math notranslate nohighlight">\(x_\text{hi} = 12\)</span>, then the
|
||
<span class="math notranslate nohighlight">\(x\)</span> box length is 10 and the <span class="math notranslate nohighlight">\(xy\)</span> tilt factor must be
|
||
between <span class="math notranslate nohighlight">\(-5\)</span> and <span class="math notranslate nohighlight">\(5\)</span>. Similarly, both <span class="math notranslate nohighlight">\(xz\)</span> and
|
||
<span class="math notranslate nohighlight">\(yz\)</span> must be between <span class="math notranslate nohighlight">\(-(x_\text{hi}-x_\text{lo})/2\)</span> and
|
||
<span class="math notranslate nohighlight">\(+(y_\text{hi}-y_\text{lo})/2\)</span>. Note that this is not a
|
||
limitation, since if the maximum tilt factor is 5 (as in this
|
||
example), then configurations with tilt <span class="math notranslate nohighlight">\(= \dots, -15\)</span>,
|
||
<span class="math notranslate nohighlight">\(-5\)</span>, <span class="math notranslate nohighlight">\(5\)</span>, <span class="math notranslate nohighlight">\(15\)</span>, <span class="math notranslate nohighlight">\(25, \dots\)</span> are all
|
||
geometrically equivalent.</p>
|
||
<p>LAMMPS will issue a warning if the tilt factors of the created box do
|
||
not meet this criterion. This is because simulations with large tilt
|
||
factors may run inefficiently, since they require more ghost atoms and
|
||
thus more communication. With very large tilt factors, LAMMPS may
|
||
eventually produce incorrect trajectories and stop with errors due to
|
||
lost atoms or similar issues.</p>
|
||
<p>See the <a class="reference internal" href="Howto_triclinic.html"><span class="doc">Howto triclinic</span></a> page for geometric
|
||
descriptions of triclinic boxes and tilt factors, as well as how to
|
||
transform the restricted triclinic parameters to and from other
|
||
commonly used triclinic representations.</p>
|
||
<p>When a prism region is used, the simulation domain should normally be
|
||
periodic in the dimension that the tilt is applied to, which is given
|
||
by the second dimension of the tilt factor (e.g., <span class="math notranslate nohighlight">\(y\)</span> for
|
||
<span class="math notranslate nohighlight">\(xy\)</span> tilt). This is so that pairs of atoms interacting across
|
||
that boundary will have one of them shifted by the tilt factor.
|
||
Periodicity is set by the <a class="reference internal" href="boundary.html"><span class="doc">boundary</span></a> command. For
|
||
example, if the <span class="math notranslate nohighlight">\(xy\)</span> tilt factor is non-zero, then the <span class="math notranslate nohighlight">\(y\)</span>
|
||
dimension should be periodic. Similarly, the <span class="math notranslate nohighlight">\(z\)</span> dimension
|
||
should be periodic if <span class="math notranslate nohighlight">\(xz\)</span> or <span class="math notranslate nohighlight">\(yz\)</span> is non-zero. LAMMPS
|
||
does not require this periodicity, but you may lose atoms if this is
|
||
not the case.</p>
|
||
<p>Note that if your simulation will tilt the box (e.g., via the
|
||
<a class="reference internal" href="fix_deform.html"><span class="doc">fix deform</span></a> command), the simulation box must be
|
||
created as triclinic, even if the tilt factors are initially 0.0. You
|
||
can also change an orthogonal box to a triclinic box or vice versa by
|
||
using the <a class="reference internal" href="change_box.html"><span class="doc">change box</span></a> command with its <em>ortho</em> and
|
||
<em>triclinic</em> options.</p>
|
||
<div class="admonition note">
|
||
<p class="admonition-title">Note</p>
|
||
<p>If the system is non-periodic (in a dimension), then you should not
|
||
make the lo/hi box dimensions (as defined in your <a class="reference internal" href="region.html"><span class="doc">region</span></a> command) radically smaller/larger than the extent of the
|
||
atoms you eventually plan to create (e.g., via the
|
||
<a class="reference internal" href="create_atoms.html"><span class="doc">create_atoms</span></a> command). For example, if your
|
||
atoms extend from 0 to 50, you should not specify the box bounds as
|
||
<span class="math notranslate nohighlight">\(-10000\)</span> and <span class="math notranslate nohighlight">\(10000\)</span>. This is because as described
|
||
above, LAMMPS uses the specified box size to lay out the 3d grid of
|
||
processors. A huge (mostly empty) box will be sub-optimal for
|
||
performance when using “fixed” boundary conditions (see the
|
||
<a class="reference internal" href="boundary.html"><span class="doc">boundary</span></a> command). When using “shrink-wrap”
|
||
boundary conditions (see the <a class="reference internal" href="boundary.html"><span class="doc">boundary</span></a> command), a
|
||
huge (mostly empty) box may cause a parallel simulation to lose
|
||
atoms the first time that LAMMPS shrink-wraps the box around the
|
||
atoms.</p>
|
||
</div>
|
||
<hr class="docutils" />
|
||
<p>As noted above, general triclinic boxes in LAMMPS allow the box to
|
||
have arbitrary edge vectors <strong>A</strong>, <strong>B</strong>, <strong>C</strong>. The only
|
||
restrictions are that the three vectors be distinct, non-zero, and not
|
||
co-planar. They must also define a right-handed system such that
|
||
(<strong>A</strong> x <strong>B</strong>) points in the direction of <strong>C</strong>. Note that a
|
||
left-handed system can be converted to a right-handed system by simply
|
||
swapping the order of any pair of the <strong>A</strong>, <strong>B</strong>, <strong>C</strong> vectors.</p>
|
||
<p>To create a general triclinic boxes, the region is specified as NULL
|
||
and the next 6 parameters (alo,ahi,blo,bhi,clo,chi) define the three
|
||
edge vectors <strong>A</strong>, <strong>B</strong>, <strong>C</strong> using additional information
|
||
previously defined by the <a class="reference internal" href="lattice.html"><span class="doc">lattice</span></a> command.</p>
|
||
<p>The lattice must be of style <em>custom</em> and use its <em>triclinic/general</em>
|
||
option. This insures the lattice satisfies the restrictions listed
|
||
above. The <em>a1, *a2</em>, <em>a3</em> settings of the <a class="reference internal" href="lattice.html"><span class="doc">lattice</span></a>
|
||
command define the edge vectors of a unit cell of the general
|
||
triclinic lattice. This command uses them to define the three edge
|
||
vectors and origin of the general triclinic box as:</p>
|
||
<ul class="simple">
|
||
<li><p><strong>A</strong> = (ahi-alo) * <em>a1</em></p></li>
|
||
<li><p><strong>B</strong> = (bhi-blo) * <em>a2</em></p></li>
|
||
<li><p><strong>C</strong> = (chi-clo) * <em>a3</em></p></li>
|
||
<li><p>origin = (alo*a1 + blo*a2 + clo*a3)</p></li>
|
||
</ul>
|
||
<p>For 2d general triclinic boxes, clo = -0.5 and chi = 0.5 is required.</p>
|
||
<div class="admonition note">
|
||
<p class="admonition-title">Note</p>
|
||
<p>LAMMPS allows specification of general triclinic simulation boxes
|
||
as a convenience for users who may be converting data from
|
||
solid-state crystallographic representations or from DFT codes for
|
||
input to LAMMPS. However, as explained on the
|
||
<a class="reference internal" href="Howto_triclinic.html"><span class="doc">Howto_triclinic</span></a> doc page, internally,
|
||
LAMMPS only uses restricted triclinic simulation boxes. This means
|
||
the box defined by this command and per-atom information
|
||
(e.g. coordinates, velocities) defined by the <a class="reference internal" href="create_atoms.html"><span class="doc">create_atoms</span></a> command are converted (rotated) from general to
|
||
restricted triclinic form when the two commands are invoked. The
|
||
<Howto_triclinic>` doc page also discusses other LAMMPS commands
|
||
which can input/output general triclinic representations of the
|
||
simulation box and per-atom data.</p>
|
||
</div>
|
||
<hr class="docutils" />
|
||
<p>The optional keywords can be used to create a system that allows for
|
||
bond (angle, dihedral, improper) interactions, or for molecules with
|
||
special 1–2, 1–3, or 1–4 neighbors to be added later. These
|
||
optional keywords serve the same purpose as the analogous keywords
|
||
that can be used in a data file which are recognized by the
|
||
<a class="reference internal" href="read_data.html"><span class="doc">read_data</span></a> command when it sets up a system.</p>
|
||
<p>Note that if these keywords are not used, then the create_box command
|
||
creates an atomic (non-molecular) simulation that does not allow bonds
|
||
between pairs of atoms to be defined, or a <a class="reference internal" href="bond_style.html"><span class="doc">bond potential</span></a> to be specified, or for molecules with special neighbors
|
||
to be added to the system by commands such as <a class="reference internal" href="create_atoms.html"><span class="doc">create_atoms mol</span></a>, <a class="reference internal" href="fix_deposit.html"><span class="doc">fix deposit</span></a> or <a class="reference internal" href="fix_pour.html"><span class="doc">fix pour</span></a>.</p>
|
||
<p>As an example, see the examples/deposit/in.deposit.molecule script,
|
||
which deposits molecules onto a substrate. Initially there are no
|
||
molecules in the system, but they are added later by the <a class="reference internal" href="fix_deposit.html"><span class="doc">fix
|
||
deposit</span></a> command. The create_box command in the script
|
||
uses the bond/types and extra/bond/per/atom keywords to allow this.
|
||
If the added molecule contained more than one special bond (allowed by
|
||
default), an extra/special/per/atom keyword would also need to be
|
||
specified.</p>
|
||
</section>
|
||
<hr class="docutils" />
|
||
<section id="restrictions">
|
||
<h2>Restrictions<a class="headerlink" href="#restrictions" title="Link to this heading"></a></h2>
|
||
<p>An <a class="reference internal" href="atom_style.html"><span class="doc">atom_style</span></a> and <a class="reference internal" href="region.html"><span class="doc">region</span></a> must have
|
||
been previously defined to use this command.</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="read_data.html"><span class="doc">read_data</span></a>, <a class="reference internal" href="create_atoms.html"><span class="doc">create_atoms</span></a>,
|
||
<a class="reference internal" href="region.html"><span class="doc">region</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="create_bonds.html" class="btn btn-neutral float-left" title="create_bonds command" accesskey="p" rel="prev"><span class="fa fa-arrow-circle-left" aria-hidden="true"></span> Previous</a>
|
||
<a href="delete_atoms.html" class="btn btn-neutral float-right" title="delete_atoms 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> |