201 lines
13 KiB
HTML
201 lines
13 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>2.10. Troubleshooting — 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/Python_trouble.html" />
|
||
<!--[if lt IE 9]>
|
||
<script src="_static/js/html5shiv.min.js"></script>
|
||
<![endif]-->
|
||
|
||
<script src="_static/jquery.js?v=5d32c60e"></script>
|
||
<script src="_static/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
|
||
<script src="_static/documentation_options.js?v=5929fcd5"></script>
|
||
<script src="_static/doctools.js?v=9bcbadda"></script>
|
||
<script src="_static/sphinx_highlight.js?v=dc90522c"></script>
|
||
<script src="_static/design-tabs.js?v=f930bc37"></script>
|
||
<script async="async" src="_static/mathjax/es5/tex-mml-chtml.js?v=cadf963e"></script>
|
||
<script src="_static/js/theme.js"></script>
|
||
<link rel="index" title="Index" href="genindex.html" />
|
||
<link rel="search" title="Search" href="search.html" />
|
||
<link rel="next" title="3. Modifying & extending LAMMPS" href="Modify.html" />
|
||
<link rel="prev" title="2.9. Handling LAMMPS errors" href="Python_error.html" />
|
||
</head>
|
||
|
||
<body class="wy-body-for-nav">
|
||
<div class="wy-grid-for-nav">
|
||
<nav data-toggle="wy-nav-shift" class="wy-nav-side">
|
||
<div class="wy-side-scroll">
|
||
<div class="wy-side-nav-search" >
|
||
|
||
|
||
|
||
<a href="Manual.html">
|
||
|
||
<img src="_static/lammps-logo.png" class="logo" alt="Logo"/>
|
||
</a>
|
||
<div class="lammps_version">Version: <b>19 Nov 2024</b></div>
|
||
<div class="lammps_release">git info: </div>
|
||
<div role="search">
|
||
<form id="rtd-search-form" class="wy-form" action="search.html" method="get">
|
||
<input type="text" name="q" placeholder="Search docs" aria-label="Search docs" />
|
||
<input type="hidden" name="check_keywords" value="yes" />
|
||
<input type="hidden" name="area" value="default" />
|
||
</form>
|
||
</div>
|
||
</div><div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="Navigation menu">
|
||
<p class="caption" role="heading"><span class="caption-text">User Guide</span></p>
|
||
<ul>
|
||
<li class="toctree-l1"><a class="reference internal" href="Intro.html">1. Introduction</a></li>
|
||
<li class="toctree-l1"><a class="reference internal" href="Install.html">2. Install LAMMPS</a></li>
|
||
<li class="toctree-l1"><a class="reference internal" href="Build.html">3. Build LAMMPS</a></li>
|
||
<li class="toctree-l1"><a class="reference internal" href="Run_head.html">4. Run LAMMPS</a></li>
|
||
<li class="toctree-l1"><a class="reference internal" href="Commands.html">5. Commands</a></li>
|
||
<li class="toctree-l1"><a class="reference internal" href="Packages.html">6. Optional packages</a></li>
|
||
<li class="toctree-l1"><a class="reference internal" href="Speed.html">7. Accelerate performance</a></li>
|
||
<li class="toctree-l1"><a class="reference internal" href="Howto.html">8. Howto discussions</a></li>
|
||
<li class="toctree-l1"><a class="reference internal" href="Examples.html">9. Example scripts</a></li>
|
||
<li class="toctree-l1"><a class="reference internal" href="Tools.html">10. Auxiliary tools</a></li>
|
||
<li class="toctree-l1"><a class="reference internal" href="Errors.html">11. Errors</a></li>
|
||
</ul>
|
||
<p class="caption" role="heading"><span class="caption-text">Programmer Guide</span></p>
|
||
<ul class="current">
|
||
<li class="toctree-l1"><a class="reference internal" href="Library.html">1. LAMMPS Library Interfaces</a></li>
|
||
<li class="toctree-l1 current"><a class="reference internal" href="Python_head.html">2. Use Python with LAMMPS</a><ul class="current">
|
||
<li class="toctree-l2"><a class="reference internal" href="Python_overview.html">2.1. Overview</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="Python_install.html">2.2. Installation</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="Python_run.html">2.3. Run LAMMPS from Python</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="Python_module.html">2.4. The <code class="docutils literal notranslate"><span class="pre">lammps</span></code> Python module</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="Python_ext.html">2.5. Extending the Python interface</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="Python_call.html">2.6. Calling Python from LAMMPS</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="Python_formats.html">2.7. Output Readers</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="Python_examples.html">2.8. Example Python scripts</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="Python_error.html">2.9. Handling LAMMPS errors</a></li>
|
||
<li class="toctree-l2 current"><a class="current reference internal" href="#">2.10. Troubleshooting</a><ul>
|
||
<li class="toctree-l3"><a class="reference internal" href="#testing-if-python-can-launch-lammps">2.10.1. Testing if Python can launch LAMMPS</a></li>
|
||
</ul>
|
||
</li>
|
||
</ul>
|
||
</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>
|
||
<li class="toctree-l1"><a class="reference internal" href="commands_list.html">Commands</a></li>
|
||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fix Styles</a></li>
|
||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Compute Styles</a></li>
|
||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||
<li class="toctree-l1"><a class="reference internal" href="dumps.html">Dump Styles</a></li>
|
||
<li class="toctree-l1"><a class="reference internal" href="fix_modify_atc_commands.html">fix_modify AtC commands</a></li>
|
||
<li class="toctree-l1"><a class="reference internal" href="Bibliography.html">Bibliography</a></li>
|
||
</ul>
|
||
|
||
</div>
|
||
</div>
|
||
</nav>
|
||
|
||
<section data-toggle="wy-nav-shift" class="wy-nav-content-wrap"><nav class="wy-nav-top" aria-label="Mobile navigation menu" >
|
||
<i data-toggle="wy-nav-top" class="fa fa-bars"></i>
|
||
<a href="Manual.html">LAMMPS</a>
|
||
</nav>
|
||
|
||
<div class="wy-nav-content">
|
||
<div class="rst-content style-external-links">
|
||
<div role="navigation" aria-label="Page navigation">
|
||
<ul class="wy-breadcrumbs">
|
||
<li><a href="Manual.html" class="icon icon-home" aria-label="Home"></a></li>
|
||
<li class="breadcrumb-item"><a href="Python_head.html"><span class="section-number">2. </span>Use Python with LAMMPS</a></li>
|
||
<li class="breadcrumb-item active"><span class="section-number">2.10. </span>Troubleshooting</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="Python_error.html" class="btn btn-neutral float-left" title="2.9. Handling LAMMPS errors" accesskey="p"><span class="fa fa-arrow-circle-left" aria-hidden="true"></span> Previous</a>
|
||
<a href="Modify.html" class="btn btn-neutral float-right" title="3. Modifying & extending LAMMPS" 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="troubleshooting">
|
||
<h1><span class="section-number">2.10. </span>Troubleshooting<a class="headerlink" href="#troubleshooting" title="Link to this heading"></a></h1>
|
||
<section id="testing-if-python-can-launch-lammps">
|
||
<h2><span class="section-number">2.10.1. </span>Testing if Python can launch LAMMPS<a class="headerlink" href="#testing-if-python-can-launch-lammps" title="Link to this heading"></a></h2>
|
||
<p>To test if LAMMPS is callable from Python, launch Python interactively
|
||
and type:</p>
|
||
<div class="highlight-python notranslate"><div class="highlight"><pre><span></span><span class="gp">>>> </span><span class="kn">from</span><span class="w"> </span><span class="nn">lammps</span><span class="w"> </span><span class="kn">import</span> <span class="n">lammps</span>
|
||
<span class="gp">>>> </span><span class="n">lmp</span> <span class="o">=</span> <span class="n">lammps</span><span class="p">()</span>
|
||
</pre></div>
|
||
</div>
|
||
<p>If you get no errors, you’re ready to use LAMMPS from Python. If the
|
||
second command fails, the most common error to see is</p>
|
||
<div class="highlight-bash notranslate"><div class="highlight"><pre><span></span>OSError:<span class="w"> </span>Could<span class="w"> </span>not<span class="w"> </span>load<span class="w"> </span>LAMMPS<span class="w"> </span>dynamic<span class="w"> </span>library
|
||
</pre></div>
|
||
</div>
|
||
<p>which means Python was unable to load the LAMMPS shared library. This
|
||
typically occurs if the system can’t find the LAMMPS shared library or
|
||
one of the auxiliary shared libraries it depends on, or if something
|
||
about the library is incompatible with your Python. The error message
|
||
should give you an indication of what went wrong.</p>
|
||
<p>If your shared library uses a suffix, such as <code class="docutils literal notranslate"><span class="pre">liblammps_mpi.so</span></code>, change
|
||
the constructor call as follows (see <a class="reference internal" href="Python_create.html#python-create-lammps"><span class="std std-ref">Creating or deleting a LAMMPS object</span></a> for more details):</p>
|
||
<div class="highlight-python notranslate"><div class="highlight"><pre><span></span><span class="gp">>>> </span><span class="n">lmp</span> <span class="o">=</span> <span class="n">lammps</span><span class="p">(</span><span class="n">name</span><span class="o">=</span><span class="s1">'mpi'</span><span class="p">)</span>
|
||
</pre></div>
|
||
</div>
|
||
<p>You can also test the load directly in Python as follows, without
|
||
first importing from the <code class="docutils literal notranslate"><span class="pre">lammps</span></code> module:</p>
|
||
<div class="highlight-python notranslate"><div class="highlight"><pre><span></span><span class="gp">>>> </span><span class="kn">from</span><span class="w"> </span><span class="nn">ctypes</span><span class="w"> </span><span class="kn">import</span> <span class="n">CDLL</span>
|
||
<span class="gp">>>> </span><span class="n">CDLL</span><span class="p">(</span><span class="s2">"liblammps.so"</span><span class="p">)</span>
|
||
</pre></div>
|
||
</div>
|
||
<p>If an error occurs, carefully go through the steps in <a class="reference internal" href="Python_install.html#python-install-guides"><span class="std std-ref">Installing the LAMMPS Python Module and Shared Library</span></a> and on the
|
||
<a class="reference internal" href="Build_basics.html"><span class="doc">Build_basics</span></a> page about building a shared library.</p>
|
||
</section>
|
||
</section>
|
||
|
||
|
||
</div>
|
||
</div>
|
||
<footer><div class="rst-footer-buttons" role="navigation" aria-label="Footer">
|
||
<a href="Python_error.html" class="btn btn-neutral float-left" title="2.9. Handling LAMMPS errors" accesskey="p" rel="prev"><span class="fa fa-arrow-circle-left" aria-hidden="true"></span> Previous</a>
|
||
<a href="Modify.html" class="btn btn-neutral float-right" title="3. Modifying & extending LAMMPS" 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> |