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<meta name="viewport" content="width=device-width, initial-scale=1.0">
<title>Getting Started &mdash; LAMMPS 15 May 2015 version documentation</title>
<title>2. Getting Started &mdash; LAMMPS 15 May 2015 version documentation</title>
@ -32,7 +32,9 @@
<link rel="top" title="LAMMPS 15 May 2015 version documentation" href="index.html"/>
<link rel="top" title="LAMMPS 15 May 2015 version documentation" href="index.html"/>
<link rel="next" title="3. Commands" href="Section_commands.html"/>
<link rel="prev" title="1. Introduction" href="Section_intro.html"/>
<script src="_static/js/modernizr.min.js"></script>
@ -71,28 +73,39 @@
<!-- Local TOC -->
<div class="local-toc"><ul>
<li><a class="reference internal" href="#">Getting Started</a><ul>
<li><a class="reference internal" href="#what-s-in-the-lammps-distribution">What&#8217;s in the LAMMPS distribution</a></li>
<li><a class="reference internal" href="#making-lammps">Making LAMMPS</a></li>
<li><a class="reference internal" href="#making-lammps-with-optional-packages">Making LAMMPS with optional packages</a></li>
<li><a class="reference internal" href="#building-lammps-via-the-make-py-script">Building LAMMPS via the Make.py script</a></li>
<li><a class="reference internal" href="#building-lammps-as-a-library">Building LAMMPS as a library</a><ul>
<li><a class="reference internal" href="#static-library"><strong>Static library:</strong></a></li>
<li><a class="reference internal" href="#shared-library"><strong>Shared library:</strong></a></li>
<li><a class="reference internal" href="#additional-requirement-for-using-a-shared-library"><strong>Additional requirement for using a shared library:</strong></a></li>
<li><a class="reference internal" href="#calling-the-lammps-library"><strong>Calling the LAMMPS library:</strong></a></li>
<ul class="current">
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
<li class="toctree-l1 current"><a class="current reference internal" href="">2. Getting Started</a><ul>
<li class="toctree-l2"><a class="reference internal" href="#what-s-in-the-lammps-distribution">2.1. What&#8217;s in the LAMMPS distribution</a></li>
<li class="toctree-l2"><a class="reference internal" href="#making-lammps">2.2. Making LAMMPS</a></li>
<li class="toctree-l2"><a class="reference internal" href="#making-lammps-with-optional-packages">2.3. Making LAMMPS with optional packages</a></li>
<li class="toctree-l2"><a class="reference internal" href="#building-lammps-via-the-make-py-script">2.4. Building LAMMPS via the Make.py script</a></li>
<li class="toctree-l2"><a class="reference internal" href="#building-lammps-as-a-library">2.5. Building LAMMPS as a library</a><ul>
<li class="toctree-l3"><a class="reference internal" href="#static-library">2.5.1. <strong>Static library:</strong></a></li>
<li class="toctree-l3"><a class="reference internal" href="#shared-library">2.5.2. <strong>Shared library:</strong></a></li>
<li class="toctree-l3"><a class="reference internal" href="#additional-requirement-for-using-a-shared-library">2.5.3. <strong>Additional requirement for using a shared library:</strong></a></li>
<li class="toctree-l3"><a class="reference internal" href="#calling-the-lammps-library">2.5.4. <strong>Calling the LAMMPS library:</strong></a></li>
</ul>
</li>
<li><a class="reference internal" href="#running-lammps">Running LAMMPS</a></li>
<li><a class="reference internal" href="#command-line-options">Command-line options</a></li>
<li><a class="reference internal" href="#lammps-screen-output">LAMMPS screen output</a></li>
<li><a class="reference internal" href="#tips-for-users-of-previous-lammps-versions">Tips for users of previous LAMMPS versions</a></li>
<li class="toctree-l2"><a class="reference internal" href="#running-lammps">2.6. Running LAMMPS</a></li>
<li class="toctree-l2"><a class="reference internal" href="#command-line-options">2.7. Command-line options</a></li>
<li class="toctree-l2"><a class="reference internal" href="#lammps-screen-output">2.8. LAMMPS screen output</a></li>
<li class="toctree-l2"><a class="reference internal" href="#tips-for-users-of-previous-lammps-versions">2.9. Tips for users of previous LAMMPS versions</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
</ul>
</div>
</div>
@ -115,7 +128,7 @@
<ul class="wy-breadcrumbs">
<li><a href="Manual.html">Docs</a> &raquo;</li>
<li>Getting Started</li>
<li>2. Getting Started</li>
<li class="wy-breadcrumbs-aside">
@ -130,7 +143,7 @@
<div itemprop="articleBody">
<div class="section" id="getting-started">
<h1>Getting Started<a class="headerlink" href="#getting-started" title="Permalink to this headline"></a></h1>
<h1>2. Getting Started<a class="headerlink" href="#getting-started" title="Permalink to this headline"></a></h1>
<p>This section describes how to build and run LAMMPS, for both new and
experienced users.</p>
<div class="line-block">
@ -146,7 +159,7 @@ experienced users.</p>
<div class="line"><br /></div>
</div>
<div class="section" id="what-s-in-the-lammps-distribution">
<span id="start-1"></span><h2>What&#8217;s in the LAMMPS distribution<a class="headerlink" href="#what-s-in-the-lammps-distribution" title="Permalink to this headline"></a></h2>
<span id="start-1"></span><h2>2.1. What&#8217;s in the LAMMPS distribution<a class="headerlink" href="#what-s-in-the-lammps-distribution" title="Permalink to this headline"></a></h2>
<p>When you download a LAMMPS tarball you will need to unzip and untar
the downloaded file with the following commands, after placing the
tarball in an appropriate directory.</p>
@ -204,7 +217,7 @@ launch a LAMMPS Windows executable on a Windows box.</p>
<hr class="docutils" />
</div>
<div class="section" id="making-lammps">
<span id="start-2"></span><h2>Making LAMMPS<a class="headerlink" href="#making-lammps" title="Permalink to this headline"></a></h2>
<span id="start-2"></span><h2>2.2. Making LAMMPS<a class="headerlink" href="#making-lammps" title="Permalink to this headline"></a></h2>
<p>This section has the following sub-sections:</p>
<ul class="simple">
<li><a class="reference internal" href="#start-2-1"><span>Read this first</span></a></li>
@ -667,7 +680,7 @@ on both a basic build and a customized build with pacakges you select.</p>
<hr class="docutils" />
</div>
<div class="section" id="making-lammps-with-optional-packages">
<span id="start-3"></span><h2>Making LAMMPS with optional packages<a class="headerlink" href="#making-lammps-with-optional-packages" title="Permalink to this headline"></a></h2>
<span id="start-3"></span><h2>2.3. Making LAMMPS with optional packages<a class="headerlink" href="#making-lammps-with-optional-packages" title="Permalink to this headline"></a></h2>
<p>This section has the following sub-sections:</p>
<ul class="simple">
<li><a class="reference internal" href="#start-3-1"><span>Package basics</span></a></li>
@ -931,7 +944,7 @@ settings for CCFLAGS.</p>
<hr class="docutils" />
</div>
<div class="section" id="building-lammps-via-the-make-py-script">
<span id="start-4"></span><h2>Building LAMMPS via the Make.py script<a class="headerlink" href="#building-lammps-via-the-make-py-script" title="Permalink to this headline"></a></h2>
<span id="start-4"></span><h2>2.4. Building LAMMPS via the Make.py script<a class="headerlink" href="#building-lammps-via-the-make-py-script" title="Permalink to this headline"></a></h2>
<p>The src directory includes a Make.py script, written in Python, which
can be used to automate various steps of the build process. It is
particularly useful for working with the accelerator packages, as well
@ -1062,14 +1075,14 @@ and MPI options to use, via the &#8220;-cc&#8221; and &#8220;-mpi&#8221; switche
<hr class="docutils" />
</div>
<div class="section" id="building-lammps-as-a-library">
<span id="start-5"></span><h2>Building LAMMPS as a library<a class="headerlink" href="#building-lammps-as-a-library" title="Permalink to this headline"></a></h2>
<span id="start-5"></span><h2>2.5. Building LAMMPS as a library<a class="headerlink" href="#building-lammps-as-a-library" title="Permalink to this headline"></a></h2>
<p>LAMMPS can be built as either a static or shared library, which can
then be called from another application or a scripting language. See
<a class="reference internal" href="Section_howto.html#howto-10"><span>this section</span></a> for more info on coupling
LAMMPS to other codes. See <a class="reference internal" href="Section_python.html"><em>this section</em></a> for
more info on wrapping and running LAMMPS from Python.</p>
<div class="section" id="static-library">
<h3><strong>Static library:</strong><a class="headerlink" href="#static-library" title="Permalink to this headline"></a></h3>
<h3>2.5.1. <strong>Static library:</strong><a class="headerlink" href="#static-library" title="Permalink to this headline"></a></h3>
<p>To build LAMMPS as a static library (<a href="#id7"><span class="problematic" id="id8">*</span></a>.a file on Linux), type</p>
<div class="highlight-python"><div class="highlight"><pre>make foo mode=lib
</pre></div>
@ -1083,7 +1096,7 @@ link to. It will also create a soft link liblammps.a, which will
point to the most recently built static library.</p>
</div>
<div class="section" id="shared-library">
<h3><strong>Shared library:</strong><a class="headerlink" href="#shared-library" title="Permalink to this headline"></a></h3>
<h3>2.5.2. <strong>Shared library:</strong><a class="headerlink" href="#shared-library" title="Permalink to this headline"></a></h3>
<p>To build LAMMPS as a shared library (<a href="#id9"><span class="problematic" id="id10">*</span></a>.so file on Linux), which can be
dynamically loaded, e.g. from Python, type</p>
<div class="highlight-python"><div class="highlight"><pre>make foo mode=shlib
@ -1136,7 +1149,7 @@ you do not have write privileges for /usr/local/lib. The end result
should be the file /usr/local/lib/libmpich.so.</p>
</div>
<div class="section" id="additional-requirement-for-using-a-shared-library">
<h3><strong>Additional requirement for using a shared library:</strong><a class="headerlink" href="#additional-requirement-for-using-a-shared-library" title="Permalink to this headline"></a></h3>
<h3>2.5.3. <strong>Additional requirement for using a shared library:</strong><a class="headerlink" href="#additional-requirement-for-using-a-shared-library" title="Permalink to this headline"></a></h3>
<p>The operating system finds shared libraries to load at run-time using
the environment variable LD_LIBRARY_PATH. So you may wish to copy the
file src/liblammps.so or src/liblammps_g++.so (for example) to a place
@ -1151,7 +1164,7 @@ that use it.</p>
</div>
</div>
<div class="section" id="calling-the-lammps-library">
<h3><strong>Calling the LAMMPS library:</strong><a class="headerlink" href="#calling-the-lammps-library" title="Permalink to this headline"></a></h3>
<h3>2.5.4. <strong>Calling the LAMMPS library:</strong><a class="headerlink" href="#calling-the-lammps-library" title="Permalink to this headline"></a></h3>
<p>Either flavor of library (static or shared0 allows one or more LAMMPS
objects to be instantiated from the calling program.</p>
<p>When used from a C++ program, all of LAMMPS is wrapped in a LAMMPS_NS
@ -1174,7 +1187,7 @@ interface and how to extend it for your needs.</p>
</div>
</div>
<div class="section" id="running-lammps">
<span id="start-6"></span><h2>Running LAMMPS<a class="headerlink" href="#running-lammps" title="Permalink to this headline"></a></h2>
<span id="start-6"></span><h2>2.6. Running LAMMPS<a class="headerlink" href="#running-lammps" title="Permalink to this headline"></a></h2>
<p>By default, LAMMPS runs by reading commands from standard input. Thus
if you run the LAMMPS executable by itself, e.g.</p>
<div class="highlight-python"><div class="highlight"><pre><span class="n">lmp_linux</span>
@ -1276,7 +1289,7 @@ more processors or setup a smaller problem.</p>
<hr class="docutils" />
</div>
<div class="section" id="command-line-options">
<span id="start-7"></span><h2>Command-line options<a class="headerlink" href="#command-line-options" title="Permalink to this headline"></a></h2>
<span id="start-7"></span><h2>2.7. Command-line options<a class="headerlink" href="#command-line-options" title="Permalink to this headline"></a></h2>
<p>At run time, LAMMPS recognizes several optional command-line switches
which may be used in any order. Either the full word or a one-or-two
letter abbreviation can be used:</p>
@ -1688,7 +1701,7 @@ negative numeric value. It is OK if the first value1 starts with a
<hr class="docutils" />
</div>
<div class="section" id="lammps-screen-output">
<span id="start-8"></span><h2>LAMMPS screen output<a class="headerlink" href="#lammps-screen-output" title="Permalink to this headline"></a></h2>
<span id="start-8"></span><h2>2.8. LAMMPS screen output<a class="headerlink" href="#lammps-screen-output" title="Permalink to this headline"></a></h2>
<p>As LAMMPS reads an input script, it prints information to both the
screen and a log file about significant actions it takes to setup a
simulation. When the simulation is ready to begin, LAMMPS performs
@ -1784,7 +1797,7 @@ communication, roughly 75% in the example above.</p>
<hr class="docutils" />
</div>
<div class="section" id="tips-for-users-of-previous-lammps-versions">
<span id="start-9"></span><h2>Tips for users of previous LAMMPS versions<a class="headerlink" href="#tips-for-users-of-previous-lammps-versions" title="Permalink to this headline"></a></h2>
<span id="start-9"></span><h2>2.9. Tips for users of previous LAMMPS versions<a class="headerlink" href="#tips-for-users-of-previous-lammps-versions" title="Permalink to this headline"></a></h2>
<p>The current C++ began with a complete rewrite of LAMMPS 2001, which
was written in F90. Features of earlier versions of LAMMPS are listed
in <a class="reference internal" href="Section_history.html"><em>Section_history</em></a>. The F90 and F77 versions
@ -1821,6 +1834,15 @@ close if you have setup the problem for both codes the same.</p>
</div>
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