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<div class="lammps_version">Version: <b>19 Nov 2024</b></div>
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<p class="caption" role="heading"><span class="caption-text">User Guide</span></p>
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<li class="toctree-l1"><a class="reference internal" href="Intro.html">1. Introduction</a></li>
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<li class="toctree-l1 current"><a class="reference internal" href="Install.html">2. Install LAMMPS</a><ul class="current">
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<li class="toctree-l2 current"><a class="current reference internal" href="#">2.1. Download an executable for Linux</a><ul>
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<li class="toctree-l3"><a class="reference internal" href="#pre-built-static-linux-x86-64-executables">2.1.1. Pre-built static Linux x86_64 executables</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#pre-built-ubuntu-and-debian-linux-executables">2.1.2. Pre-built Ubuntu and Debian Linux executables</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#pre-built-fedora-linux-executables">2.1.3. Pre-built Fedora Linux executables</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#pre-built-epel-linux-executable">2.1.4. Pre-built EPEL Linux executable</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#pre-built-opensuse-linux-executable">2.1.5. Pre-built OpenSuse Linux executable</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#gentoo-linux-executable">2.1.6. Gentoo Linux executable</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#archlinux-build-script">2.1.7. Archlinux build-script</a></li>
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</ul>
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</li>
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<li class="toctree-l2"><a class="reference internal" href="Install_mac.html">2.2. Download an executable for macOS</a></li>
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<li class="toctree-l2"><a class="reference internal" href="Install_windows.html">2.3. Download an executable for Windows</a></li>
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<li class="toctree-l2"><a class="reference internal" href="Install_conda.html">2.4. Download an executable for Linux or macOS via Conda</a></li>
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<li class="toctree-l2"><a class="reference internal" href="Install_tarball.html">2.5. Download source and documentation as a tarball</a></li>
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<li class="toctree-l2"><a class="reference internal" href="Install_git.html">2.6. Download the LAMMPS source with git</a></li>
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</ul>
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</li>
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<li class="toctree-l1"><a class="reference internal" href="Build.html">3. Build LAMMPS</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Run_head.html">4. Run LAMMPS</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Commands.html">5. Commands</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Packages.html">6. Optional packages</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Speed.html">7. Accelerate performance</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Howto.html">8. Howto discussions</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Examples.html">9. Example scripts</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Tools.html">10. Auxiliary tools</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Errors.html">11. Errors</a></li>
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</ul>
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<p class="caption" role="heading"><span class="caption-text">Programmer Guide</span></p>
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<ul>
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<li class="toctree-l1"><a class="reference internal" href="Library.html">1. LAMMPS Library Interfaces</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Python_head.html">2. Use Python with LAMMPS</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Modify.html">3. Modifying & extending LAMMPS</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Developer.html">4. Information for Developers</a></li>
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</ul>
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<p class="caption" role="heading"><span class="caption-text">Command Reference</span></p>
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<ul>
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<li class="toctree-l1"><a class="reference internal" href="commands_list.html">Commands</a></li>
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<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fix Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="computes.html">Compute Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="dumps.html">Dump Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="fix_modify_atc_commands.html">fix_modify AtC commands</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Bibliography.html">Bibliography</a></li>
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<li class="breadcrumb-item"><a href="Install.html"><span class="section-number">2. </span>Install LAMMPS</a></li>
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<li class="breadcrumb-item active"><span class="section-number">2.1. </span>Download an executable for Linux</li>
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<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>
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<p><span class="math notranslate nohighlight">\(\renewcommand{\AA}{\text{Å}}\)</span></p>
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<section id="download-an-executable-for-linux">
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<h1><span class="section-number">2.1. </span>Download an executable for Linux<a class="headerlink" href="#download-an-executable-for-linux" title="Link to this heading"></a></h1>
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<p>Binaries are available for different versions of Linux:</p>
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<ul class="simple">
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<li><p><a class="reference internal" href="#static"><span class="std std-ref">Pre-built static Linux x86_64 executables</span></a></p></li>
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<li><p><a class="reference internal" href="#ubuntu"><span class="std std-ref">Pre-built Ubuntu and Debian Linux executables</span></a></p></li>
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<li><p><a class="reference internal" href="#fedora"><span class="std std-ref">Pre-built Fedora Linux executables</span></a></p></li>
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<li><p><a class="reference internal" href="#epel"><span class="std std-ref">Pre-built EPEL Linux executables (RHEL, CentOS)</span></a></p></li>
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<li><p><a class="reference internal" href="#opensuse"><span class="std std-ref">Pre-built OpenSuse Linux executables</span></a></p></li>
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<li><p><a class="reference internal" href="#gentoo"><span class="std std-ref">Gentoo Linux executable</span></a></p></li>
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<li><p><a class="reference internal" href="#arch"><span class="std std-ref">Arch Linux build-script</span></a></p></li>
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</ul>
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<div class="admonition note">
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<p class="admonition-title">Note</p>
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<p>If you have questions about these pre-compiled LAMMPS executables,
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you need to contact the people preparing those packages. The LAMMPS
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developers have no control over how they configure and build their
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packages and when they update them. They may only provide packages
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for stable release versions and not always update the packages in a
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timely fashion after a new LAMMPS release is made.</p>
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</div>
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<hr class="docutils" />
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<section id="pre-built-static-linux-x86-64-executables">
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<span id="static"></span><h2><span class="section-number">2.1.1. </span>Pre-built static Linux x86_64 executables<a class="headerlink" href="#pre-built-static-linux-x86-64-executables" title="Link to this heading"></a></h2>
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<p>Pre-built LAMMPS executables for Linux, that are statically linked and
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compiled for 64-bit x86 CPUs (x86_64 or AMD64) are available for download
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at <a class="reference external" href="https://download.lammps.org/static/">https://download.lammps.org/static/</a>.
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Because of that static linkage (and unlike the Linux distribution specific
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packages listed below), they do not depend on any installed software and
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thus should run on <em>any</em> 64-bit x86 machine with <em>any</em> Linux version.</p>
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<p>These executable include most of the available packages and multi-thread
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parallelization (via INTEL, KOKKOS, or OPENMP package). They are
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<strong>not</strong> compatible with MPI. Several of the LAMMPS tools executables
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(e.g. <code class="docutils literal notranslate"><span class="pre">msi2lmp</span></code>) are included as well. Because of the static linkage,
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there is no <code class="docutils literal notranslate"><span class="pre">liblammps.so</span></code> library file and thus also the LAMMPS
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python module, which depends on it, is not included.</p>
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<p>The compressed tar archives available for download have names following
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the pattern <code class="docutils literal notranslate"><span class="pre">lammps-linux-x86_64-<version>.tar.gz</span></code> and will all unpack
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into a <code class="docutils literal notranslate"><span class="pre">lammps-static</span></code> folder. The executables are then in the
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<code class="docutils literal notranslate"><span class="pre">lammps-static/bin/</span></code> folder. Since they do not depend on any other
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software, they may be freely moved or copied around.</p>
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<hr class="docutils" />
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</section>
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<section id="pre-built-ubuntu-and-debian-linux-executables">
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<span id="ubuntu"></span><h2><span class="section-number">2.1.2. </span>Pre-built Ubuntu and Debian Linux executables<a class="headerlink" href="#pre-built-ubuntu-and-debian-linux-executables" title="Link to this heading"></a></h2>
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<p>A pre-built LAMMPS executable, suitable for running on the latest Ubuntu
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and Debian Linux versions, can be downloaded as a Debian package. This
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allows you to install LAMMPS with a single command, and stay (mostly)
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up-to-date with the current stable version of LAMMPS by simply updating
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your operating system.</p>
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<p>To install LAMMPS do the following once:</p>
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<div class="highlight-bash notranslate"><div class="highlight"><pre><span></span>sudo<span class="w"> </span>apt-get<span class="w"> </span>install<span class="w"> </span>lammps
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</pre></div>
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</div>
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<p>This downloads an executable named <code class="docutils literal notranslate"><span class="pre">lmp</span></code> to your box and multiple
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packages with supporting data, examples and libraries as well as any
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missing dependencies. For example, the LAMMPS binary in this package is
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built with the <a class="reference internal" href="Build_extras.html#kim"><span class="std std-ref">KIM package</span></a> enabled, which results in the
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above command also installing the <code class="docutils literal notranslate"><span class="pre">kim-api</span></code> binaries when LAMMPS is
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installed, unless they were installed already. In order to use
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potentials from <a class="reference external" href="https://openkim.org">openkim.org</a>, you can also install the
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<code class="docutils literal notranslate"><span class="pre">openkim-models</span></code> package:</p>
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<div class="highlight-bash notranslate"><div class="highlight"><pre><span></span>sudo<span class="w"> </span>apt-get<span class="w"> </span>install<span class="w"> </span>openkim-models
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</pre></div>
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</div>
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<p>Or use the <a class="reference external" href="https://openkim.org/doc/usage/obtaining-models/#installing_api">KIM-API commands</a>
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to download and install individual models.</p>
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<p>This LAMMPS executable can then be used in the usual way to run input
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scripts:</p>
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<div class="highlight-bash notranslate"><div class="highlight"><pre><span></span>lmp<span class="w"> </span>-in<span class="w"> </span><span class="k">in</span>.lj
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</pre></div>
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</div>
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<p>To update LAMMPS to the latest packaged version, do the following:</p>
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<div class="highlight-bash notranslate"><div class="highlight"><pre><span></span>sudo<span class="w"> </span>apt-get<span class="w"> </span>update
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</pre></div>
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</div>
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<p>This will also update other packages on your system.</p>
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<p>To uninstall LAMMPS, do the following:</p>
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<div class="highlight-bash notranslate"><div class="highlight"><pre><span></span>sudo<span class="w"> </span>apt-get<span class="w"> </span>remove<span class="w"> </span>lammps
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</pre></div>
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</div>
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<p>Please use <code class="docutils literal notranslate"><span class="pre">lmp</span> <span class="pre">-help</span></code> to see which compilation options, packages,
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and styles are included in the binary.</p>
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<p>Thanks to Anton Gladky (gladky.anton at gmail.com) for setting up this
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Ubuntu package capability.</p>
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<hr class="docutils" />
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</section>
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<section id="pre-built-fedora-linux-executables">
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<span id="fedora"></span><h2><span class="section-number">2.1.3. </span>Pre-built Fedora Linux executables<a class="headerlink" href="#pre-built-fedora-linux-executables" title="Link to this heading"></a></h2>
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<p>Pre-built <a class="reference external" href="https://packages.fedoraproject.org/pkgs/lammps/">LAMMPS packages for stable releases</a> are available in the
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Fedora Linux distribution since Fedora version 28. The packages can be
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installed via the dnf package manager. There are 3 basic varieties
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(lammps = no MPI, lammps-mpich = MPICH MPI library, lammps-openmpi =
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OpenMPI MPI library) and for each support for linking to the C library
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interface (lammps-devel, lammps-mpich-devel, lammps-openmpi-devel), the
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header for compiling programs using the C library interface
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(lammps-headers), and the LAMMPS python module for Python 3. All
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packages can be installed at the same time and the name of the LAMMPS
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executable is <code class="docutils literal notranslate"><span class="pre">lmp</span></code> and <code class="docutils literal notranslate"><span class="pre">lmp_openmpi</span></code> or <code class="docutils literal notranslate"><span class="pre">lmp_mpich</span></code> respectively.
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||
By default, <code class="docutils literal notranslate"><span class="pre">lmp</span></code> will refer to the serial executable, unless one of
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||
the MPI environment modules is loaded (<code class="docutils literal notranslate"><span class="pre">module</span> <span class="pre">load</span> <span class="pre">mpi/mpich-x86_64</span></code>
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||
or <code class="docutils literal notranslate"><span class="pre">module</span> <span class="pre">load</span> <span class="pre">mpi/openmpi-x86_64</span></code>). Then the corresponding parallel
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LAMMPS executable can be used. The same mechanism applies when loading
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the LAMMPS python module.</p>
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<p>To install LAMMPS with OpenMPI and run an input <code class="docutils literal notranslate"><span class="pre">in.lj</span></code> with 2 CPUs do:</p>
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<div class="highlight-bash notranslate"><div class="highlight"><pre><span></span>dnf<span class="w"> </span>install<span class="w"> </span>lammps-openmpi
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module<span class="w"> </span>load<span class="w"> </span>mpi/openmpi-x86_64
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mpirun<span class="w"> </span>-np<span class="w"> </span><span class="m">2</span><span class="w"> </span>lmp<span class="w"> </span>-in<span class="w"> </span><span class="k">in</span>.lj
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</pre></div>
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</div>
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<p>The <code class="docutils literal notranslate"><span class="pre">dnf</span> <span class="pre">install</span></code> command is needed only once. In case of a new LAMMPS
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||
stable release, <code class="docutils literal notranslate"><span class="pre">dnf</span> <span class="pre">update</span></code> will automatically update to the newer
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version as soon as the RPM files are built and uploaded to the download
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mirrors. The <code class="docutils literal notranslate"><span class="pre">module</span> <span class="pre">load</span></code> command is needed once per (shell) session
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or shell terminal instance, unless it is automatically loaded from the
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shell profile.</p>
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<p>The LAMMPS binary is built with the <a class="reference internal" href="Build_extras.html#kim"><span class="std std-ref">KIM package</span></a> which
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results in the above command also installing the <cite>kim-api</cite> binaries when LAMMPS
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is installed. In order to use potentials from <a class="reference external" href="https://openkim.org">openkim.org</a>, you
|
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can install the <cite>openkim-models</cite> package</p>
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<div class="highlight-bash notranslate"><div class="highlight"><pre><span></span>dnf<span class="w"> </span>install<span class="w"> </span>openkim-models
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</pre></div>
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</div>
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<p>Please use <code class="docutils literal notranslate"><span class="pre">lmp</span> <span class="pre">-help</span></code> to see which compilation options, packages,
|
||
and styles are included in the binary.</p>
|
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<p>Thanks to Christoph Junghans (LANL) for making LAMMPS available in Fedora.</p>
|
||
<hr class="docutils" />
|
||
</section>
|
||
<section id="pre-built-epel-linux-executable">
|
||
<span id="epel"></span><h2><span class="section-number">2.1.4. </span>Pre-built EPEL Linux executable<a class="headerlink" href="#pre-built-epel-linux-executable" title="Link to this heading"></a></h2>
|
||
<p>Pre-built LAMMPS (and KIM) packages for stable releases are available
|
||
in the <a class="reference external" href="https://docs.fedoraproject.org/en-US/epel/">Extra Packages for Enterprise Linux (EPEL) repository</a>
|
||
for use with Red Hat Enterprise Linux (RHEL) or CentOS version 7.x
|
||
and compatible Linux distributions. Names of packages, executable,
|
||
and content are the same as described above for Fedora Linux.
|
||
But RHEL/CentOS 7.x uses the <code class="docutils literal notranslate"><span class="pre">yum</span></code> package manager instead of <code class="docutils literal notranslate"><span class="pre">dnf</span></code>
|
||
in Fedora 28.</p>
|
||
<p>Please use <code class="docutils literal notranslate"><span class="pre">lmp</span> <span class="pre">-help</span></code> to see which compilation options, packages,
|
||
and styles are included in the binary.</p>
|
||
<p>Thanks to Christoph Junghans (LANL) for making LAMMPS available in EPEL.</p>
|
||
<hr class="docutils" />
|
||
</section>
|
||
<section id="pre-built-opensuse-linux-executable">
|
||
<span id="opensuse"></span><h2><span class="section-number">2.1.5. </span>Pre-built OpenSuse Linux executable<a class="headerlink" href="#pre-built-opensuse-linux-executable" title="Link to this heading"></a></h2>
|
||
<p>A pre-built LAMMPS package for stable releases is available
|
||
in OpenSuse as of Leap 15.0. You can install the package with:</p>
|
||
<div class="highlight-bash notranslate"><div class="highlight"><pre><span></span>zypper<span class="w"> </span>install<span class="w"> </span>lammps
|
||
</pre></div>
|
||
</div>
|
||
<p>This includes support for OpenMPI. The name of the LAMMPS executable
|
||
is <code class="docutils literal notranslate"><span class="pre">lmp</span></code>. To run an input in parallel on 2 CPUs you would do:</p>
|
||
<div class="highlight-bash notranslate"><div class="highlight"><pre><span></span>mpirun<span class="w"> </span>-np<span class="w"> </span><span class="m">2</span><span class="w"> </span>lmp<span class="w"> </span>-in<span class="w"> </span><span class="k">in</span>.lj
|
||
</pre></div>
|
||
</div>
|
||
<p>Please use <code class="docutils literal notranslate"><span class="pre">lmp</span> <span class="pre">-help</span></code> to see which compilation options, packages,
|
||
and styles are included in the binary.</p>
|
||
<p>The LAMMPS binary is built with the <a class="reference internal" href="Build_extras.html#kim"><span class="std std-ref">KIM package</span></a> which
|
||
results in the above command also installing the <cite>kim-api</cite> binaries when LAMMPS
|
||
is installed. In order to use potentials from <a class="reference external" href="https://openkim.org">openkim.org</a>, you
|
||
can install the <cite>openkim-models</cite> package</p>
|
||
<div class="highlight-bash notranslate"><div class="highlight"><pre><span></span>zypper<span class="w"> </span>install<span class="w"> </span>openkim-models
|
||
</pre></div>
|
||
</div>
|
||
<p>Thanks to Christoph Junghans (LANL) for making LAMMPS available in OpenSuse.</p>
|
||
<hr class="docutils" />
|
||
</section>
|
||
<section id="gentoo-linux-executable">
|
||
<span id="gentoo"></span><h2><span class="section-number">2.1.6. </span>Gentoo Linux executable<a class="headerlink" href="#gentoo-linux-executable" title="Link to this heading"></a></h2>
|
||
<p>LAMMPS is part of <a class="reference external" href="https://packages.gentoo.org/packages/sci-physics/lammps">Gentoo’s main package tree</a> and can be
|
||
installed by typing:</p>
|
||
<div class="highlight-bash notranslate"><div class="highlight"><pre><span></span>emerge<span class="w"> </span>--ask<span class="w"> </span>lammps
|
||
</pre></div>
|
||
</div>
|
||
<p>Note that in Gentoo the LAMMPS source code is downloaded and the package is
|
||
then compiled and installed on your machine.</p>
|
||
<p>Certain LAMMPS packages can be enabled via USE flags, type</p>
|
||
<div class="highlight-bash notranslate"><div class="highlight"><pre><span></span>equery<span class="w"> </span>uses<span class="w"> </span>lammps
|
||
</pre></div>
|
||
</div>
|
||
<p>for details.</p>
|
||
<p>Thanks to Nicolas Bock and Christoph Junghans (LANL) for setting up
|
||
this Gentoo capability.</p>
|
||
<hr class="docutils" />
|
||
</section>
|
||
<section id="archlinux-build-script">
|
||
<span id="arch"></span><h2><span class="section-number">2.1.7. </span>Archlinux build-script<a class="headerlink" href="#archlinux-build-script" title="Link to this heading"></a></h2>
|
||
<p>LAMMPS is available via Arch’s unofficial Arch User repository (AUR).
|
||
There are three scripts available, named <a class="reference external" href="https://aur.archlinux.org/packages/lammps">lammps</a>, <a class="reference external" href="https://aur.archlinux.org/packages/lammps">lammps-beta</a> and <a class="reference external" href="https://aur.archlinux.org/packages/lammps">lammps-git</a>. They respectively
|
||
package the stable, feature, and git releases.</p>
|
||
<p>To install, you will need to have the git package installed. You may use
|
||
any of the above names in-place of lammps.</p>
|
||
<div class="highlight-bash notranslate"><div class="highlight"><pre><span></span>git<span class="w"> </span>clone<span class="w"> </span>https://aur.archlinux.org/lammps.git
|
||
<span class="nb">cd</span><span class="w"> </span>lammps
|
||
makepkg<span class="w"> </span>-s
|
||
makepkg<span class="w"> </span>-i
|
||
</pre></div>
|
||
</div>
|
||
<p>To update LAMMPS, you may repeat the above, or change into the cloned
|
||
directory, and execute the following, after which, if there are any
|
||
changes, you may use makepkg as above.</p>
|
||
<div class="highlight-bash notranslate"><div class="highlight"><pre><span></span>git<span class="w"> </span>pull
|
||
</pre></div>
|
||
</div>
|
||
<p>Alternatively, you may use an AUR helper to install these packages.</p>
|
||
<p>Note that the AUR provides build-scripts that download the source code
|
||
and then build and install the package on your machine.</p>
|
||
</section>
|
||
</section>
|
||
|
||
|
||
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|
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|
||
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