ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity
Files
edca6eb4dbf98a7d8853bf04cbce2331bf25d7c2
lammps/doc/html/write_dump.html
Barak Hirshberg edca6eb4db this is a lost cause
2025-01-13 14:55:48 +00:00

368 lines
33 KiB
HTML
Raw Blame History

<!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>write_dump command &mdash; 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/write_dump.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="write_restart command" href="write_restart.html" />
<link rel="prev" title="write_data command" href="write_data.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 &amp; 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"><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 current"><a class="current reference internal" href="#">write_dump 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="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">write_dump 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="write_data.html" class="btn btn-neutral float-left" title="write_data command" accesskey="p"><span class="fa fa-arrow-circle-left" aria-hidden="true"></span> Previous</a>
<a href="write_restart.html" class="btn btn-neutral float-right" title="write_restart 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="write-dump-command">
<span id="index-0"></span><h1>write_dump command<a class="headerlink" href="#write-dump-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">write_dump </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">file</span><span class="w"> </span><span class="n">dump</span><span class="o">-</span><span class="n">args</span><span class="w"> </span><span class="n">modify</span><span class="w"> </span><span class="n">dump_modify</span><span class="o">-</span><span class="n">args</span>
</pre></div>
</div>
<ul class="simple">
<li><p>group-ID = ID of the group of atoms to be dumped</p></li>
<li><p>style = any of the supported <a class="reference internal" href="dump.html"><span class="doc">dump styles</span></a></p></li>
<li><p>file = name of file to write dump info to</p></li>
<li><p>dump-args = any additional args needed for a particular <a class="reference internal" href="dump.html"><span class="doc">dump style</span></a></p></li>
<li><p>modify = all args after this keyword are passed to <a class="reference internal" href="dump_modify.html"><span class="doc">dump_modify</span></a> (optional)</p></li>
<li><p>dump-modify-args = args for <a class="reference internal" href="dump_modify.html"><span class="doc">dump_modify</span></a> (optional)</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">write_dump </span><span class="nv nv-Identifier">all</span><span class="w"> </span><span class="n">atom</span><span class="w"> </span><span class="n">dump.atom</span>
<span class="k">write_dump </span><span class="nv nv-Identifier">subgroup</span><span class="w"> </span><span class="n">atom</span><span class="w"> </span><span class="n">dump.run.bin</span>
<span class="k">write_dump </span><span class="nv nv-Identifier">all</span><span class="w"> </span><span class="n">custom</span><span class="w"> </span><span class="n">dump.myforce.</span><span class="o">*</span><span class="w"> </span><span class="n">id</span><span class="w"> </span><span class="n">type</span><span class="w"> </span><span class="n">x</span><span class="w"> </span><span class="n">y</span><span class="w"> </span><span class="n">vx</span><span class="w"> </span><span class="n">fx</span>
<span class="k">write_dump </span><span class="nv nv-Identifier">flow</span><span class="w"> </span><span class="n">custom</span><span class="w"> </span><span class="n">dump.</span><span class="o">%</span><span class="n">.myforce</span><span class="w"> </span><span class="n">id</span><span class="w"> </span><span class="n">type</span><span class="w"> </span><span class="n">c_myF[3]</span><span class="w"> </span><span class="n">v_ke</span><span class="w"> </span><span class="n">modify</span><span class="w"> </span><span class="n">sort</span><span class="w"> </span><span class="n">id</span>
<span class="k">write_dump </span><span class="nv nv-Identifier">all</span><span class="w"> </span><span class="n">xyz</span><span class="w"> </span><span class="n">system.xyz</span><span class="w"> </span><span class="n">modify</span><span class="w"> </span><span class="n">sort</span><span class="w"> </span><span class="n">id</span><span class="w"> </span><span class="n">element</span><span class="w"> </span><span class="n">O</span><span class="w"> </span><span class="n">H</span>
<span class="k">write_dump </span><span class="nv nv-Identifier">all</span><span class="w"> </span><span class="n">image</span><span class="w"> </span><span class="n">snap</span><span class="o">*</span><span class="n">.jpg</span><span class="w"> </span><span class="n">type</span><span class="w"> </span><span class="n">type</span><span class="w"> </span><span class="n">size</span><span class="w"> </span><span class="m">960</span><span class="w"> </span><span class="m">960</span><span class="w"> </span><span class="n">modify</span><span class="w"> </span><span class="n">backcolor</span><span class="w"> </span><span class="n">white</span>
<span class="k">write_dump </span><span class="nv nv-Identifier">all</span><span class="w"> </span><span class="n">image</span><span class="w"> </span><span class="n">snap</span><span class="o">*</span><span class="n">.jpg</span><span class="w"> </span><span class="n">element</span><span class="w"> </span><span class="n">element</span><span class="w"> </span><span class="o">&amp;</span>
<span class="w"> </span><span class="n">bond</span><span class="w"> </span><span class="n">atom</span><span class="w"> </span><span class="m">0.3</span><span class="w"> </span><span class="n">shiny</span><span class="w"> </span><span class="m">0.1</span><span class="w"> </span><span class="n">ssao</span><span class="w"> </span><span class="n">yes</span><span class="w"> </span><span class="m">6345</span><span class="w"> </span><span class="m">0.2</span><span class="w"> </span><span class="n">size</span><span class="w"> </span><span class="m">1600</span><span class="w"> </span><span class="m">1600</span><span class="w"> </span><span class="o">&amp;</span>
<span class="w"> </span><span class="n">modify</span><span class="w"> </span><span class="n">backcolor</span><span class="w"> </span><span class="n">white</span><span class="w"> </span><span class="n">element</span><span class="w"> </span><span class="n">C</span><span class="w"> </span><span class="n">C</span><span class="w"> </span><span class="n">O</span><span class="w"> </span><span class="n">H</span><span class="w"> </span><span class="n">N</span><span class="w"> </span><span class="n">C</span><span class="w"> </span><span class="n">C</span><span class="w"> </span><span class="n">C</span><span class="w"> </span><span class="n">O</span><span class="w"> </span><span class="n">H</span><span class="w"> </span><span class="n">H</span><span class="w"> </span><span class="n">S</span><span class="w"> </span><span class="n">O</span><span class="w"> </span><span class="n">H</span>
<span class="k">write_dump </span><span class="nv nv-Identifier">all</span><span class="w"> </span><span class="n">atom</span><span class="o">/</span><span class="n">gz</span><span class="w"> </span><span class="n">dump.atom.gz</span><span class="w"> </span><span class="n">modify</span><span class="w"> </span><span class="n">compression_level</span><span class="w"> </span><span class="m">9</span>
<span class="k">write_dump </span><span class="nv nv-Identifier">flow</span><span class="w"> </span><span class="n">custom</span><span class="o">/</span><span class="n">zstd</span><span class="w"> </span><span class="n">dump.</span><span class="o">%</span><span class="n">.myforce.zst</span><span class="w"> </span><span class="o">&amp;</span>
<span class="w"> </span><span class="n">id</span><span class="w"> </span><span class="n">type</span><span class="w"> </span><span class="n">c_myF[3]</span><span class="w"> </span><span class="n">v_ke</span><span class="w"> </span><span class="o">&amp;</span>
<span class="w"> </span><span class="n">modify</span><span class="w"> </span><span class="n">sort</span><span class="w"> </span><span class="n">id</span><span class="w"> </span><span class="o">&amp;</span>
<span class="w"> </span><span class="n">compression_level</span><span class="w"> </span><span class="m">15</span>
</pre></div>
</div>
</section>
<section id="description">
<h2>Description<a class="headerlink" href="#description" title="Link to this heading"></a></h2>
<p>Dump a single snapshot of atom quantities to one or more files for the
current state of the system. This is a one-time immediate operation,
in contrast to the <a class="reference internal" href="dump.html"><span class="doc">dump</span></a> command which will will set up a
dump style to write out snapshots periodically during a running
simulation.</p>
<p>The syntax for this command is mostly identical to that of the
<a class="reference internal" href="dump.html"><span class="doc">dump</span></a> and <a class="reference internal" href="dump_modify.html"><span class="doc">dump_modify</span></a> commands as if
they were concatenated together, with the following exceptions: There
is no need for a dump ID or dump frequency and the keyword <em>modify</em> is
added. The latter is so that the full range of
<a class="reference internal" href="dump_modify.html"><span class="doc">dump_modify</span></a> options can be specified for the single
snapshot, just as they can be for multiple snapshots. The <em>modify</em>
keyword separates the arguments that would normally be passed to the
<em>dump</em> command from those that would be given the <em>dump_modify</em>. Both
support optional arguments and thus LAMMPS needs to be able to cleanly
separate the two sets of args.</p>
<p>Note that if the specified filename uses wildcard characters “*” or
“%”, as supported by the <a class="reference internal" href="dump.html"><span class="doc">dump</span></a> command, they will operate
in the same fashion to create the new filename(s). Normally, <a class="reference internal" href="dump_image.html"><span class="doc">dump image</span></a> files require a filename with a “*” character
for the timestep. That is not the case for the write_dump command; no
wildcard “*” character is necessary.</p>
</section>
<hr class="docutils" />
<section id="restrictions">
<h2>Restrictions<a class="headerlink" href="#restrictions" title="Link to this heading"></a></h2>
<p>All restrictions for the <a class="reference internal" href="dump.html"><span class="doc">dump</span></a> and
<a class="reference internal" href="dump_modify.html"><span class="doc">dump_modify</span></a> commands apply to this command as well,
with the exception of the <a class="reference internal" href="dump_image.html"><span class="doc">dump image</span></a> filename not
requiring a wildcard “*” character, as noted above.</p>
<p>Since dumps are normally written during a <a class="reference internal" href="run.html"><span class="doc">run</span></a> or <a class="reference internal" href="minimize.html"><span class="doc">energy minimization</span></a>, the simulation has to be ready to run
before this command can be used. Similarly, if the dump requires
information from a compute, fix, or variable, the information needs to
have been calculated for the current timestep (e.g. by a prior run),
else LAMMPS will generate an error message.</p>
<p>For example, it is not possible to dump per-atom energy with this
command before a run has been performed, since no energies and forces
have yet been calculated. See the <a class="reference internal" href="variable.html"><span class="doc">variable</span></a> doc page
section on Variable Accuracy for more information on this topic.</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="dump.html"><span class="doc">dump</span></a>, <a class="reference internal" href="dump_image.html"><span class="doc">dump image</span></a>,
<a class="reference internal" href="dump_modify.html"><span class="doc">dump_modify</span></a></p>
</section>
<section id="default">
<h2>Default<a class="headerlink" href="#default" title="Link to this heading"></a></h2>
<p>The defaults are listed on the doc pages for the <a class="reference internal" href="dump.html"><span class="doc">dump</span></a> and
<a class="reference internal" href="dump_image.html"><span class="doc">dump image</span></a> and <a class="reference internal" href="dump_modify.html"><span class="doc">dump_modify</span></a>
commands.</p>
</section>
</section>
</div>
</div>
<footer><div class="rst-footer-buttons" role="navigation" aria-label="Footer">
<a href="write_data.html" class="btn btn-neutral float-left" title="write_data command" accesskey="p" rel="prev"><span class="fa fa-arrow-circle-left" aria-hidden="true"></span> Previous</a>
<a href="write_restart.html" class="btn btn-neutral float-right" title="write_restart command" accesskey="n" rel="next">Next <span class="fa fa-arrow-circle-right" aria-hidden="true"></span></a>
</div>
<hr/>
<div role="contentinfo">
<p>&#169; 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>
Reference in New Issue View Git Blame Copy Permalink