<p>LAMMPS includes many optional packages, which are groups of files that
enable a specific set of features. For example, force fields for
molecular systems or granular systems are in packages. You can see
the list of all packages by typing “make package” from within the src
directory of the LAMMPS distribution.</p>
<p>See <a class="reference internal" href="Section_start.html#start-3"><span>Section_start 3</span></a> of the manual for
details on how to include/exclude specific packages as part of the
LAMMPS build process, and for more details about the differences
between standard packages and user packages.</p>
<p>Unless otherwise noted below, every package is independent of all the
others. I.e. any package can be included or excluded in a LAMMPS
build, independent of all other packages. However, note that some
packages include commands derived from commands in other packages. If
the other package is not installed, the derived command from the new
package will also not be installed when you include the new one.
E.g. the pair lj/cut/coul/long/omp command from the USER-OMP package
will not be installed as part of the USER-OMP package if the KSPACE
package is not also installed, since it contains the pair
lj/cut/coul/long command. If you later install the KSPACE pacakge and
the USER-OMP package is already installed, both the pair
lj/cut/coul/long and lj/cut/coul/long/omp commands will be installed.</p>
<p>The two tables below list currently available packages in LAMMPS, with
a one-line descriptions of each. The sections below give a few more
details, including instructions for building LAMMPS with the package,
either via the make command or the Make.py tool described in <a class="reference internal" href="Section_start.html#start-4"><span>Section 2.4</span></a>.</p>
<div class="section" id="standard-packages">
<span id="pkg-1"></span><h2>4.1. Standard packages<a class="headerlink" href="#standard-packages" title="Permalink to this headline">¶</a></h2>
<p>The current list of standard packages is as follows.</p>
<p>The “Authors” column lists a name(s) if a specific person is
responible for creating and maintaining the package.
More details on
multiple authors are give below.</p>
<p>(1) The FLD package was created by Amit Kumar and Michael Bybee from
Jonathan Higdon’s group at UIUC.</p>
<p>(2) The OPT package was created by James Fischer (High Performance
Technologies), David Richie, and Vincent Natoli (Stone Ridge
Technolgy).</p>
<p>(3) The KIM package was created by Valeriu Smirichinski, Ryan Elliott,
and Ellad Tadmor (U Minn).</p>
<p>(4) The KOKKOS package was created primarily by Christian Trott
(Sandia). It uses the Kokkos library which was developed by Carter
Edwards, Christian, and collaborators at Sandia.</p>
<p>The “Doc page” column links to either a portion of the
<a class="reference internal" href="Section_howto.html"><em>Section_howto</em></a> of the manual, or an input script
command implemented as part of the package.</p>
<p>The “Example” column is a sub-directory in the examples directory of
the distribution which has an input script that uses the package.
E.g. “peptide” refers to the examples/peptide directory.</p>
<p>The “Library” column lists an external library which must be built
first and which LAMMPS links to when it is built. If it is listed as
lib/package, then the code for the library is under the lib directory
of the LAMMPS distribution. See the lib/package/README file for info
on how to build the library. If it is not listed as lib/package, then
it is a third-party library not included in the LAMMPS distribution.
See the src/package/README or src/package/Makefile.lammps file for
info on where to download the library. <a class="reference internal" href="Section_start.html#start-3-3"><span>Section start</span></a> of the manual also gives details
on how to build LAMMPS with both kinds of auxiliary libraries.</p>
<p>Except where explained below, all of these packages can be installed,
and LAMMPS re-built, by issuing these commands from the src dir.</p>
<h2>4.2. Build instructions for COMPRESS package<a class="headerlink" href="#build-instructions-for-compress-package" title="Permalink to this headline">¶</a></h2>
<h2>4.3. Build instructions for GPU package<a class="headerlink" href="#build-instructions-for-gpu-package" title="Permalink to this headline">¶</a></h2>
<h2>4.4. Build instructions for KIM package<a class="headerlink" href="#build-instructions-for-kim-package" title="Permalink to this headline">¶</a></h2>
<h2>4.5. Build instructions for KOKKOS package<a class="headerlink" href="#build-instructions-for-kokkos-package" title="Permalink to this headline">¶</a></h2>
<h2>4.6. Build instructions for KSPACE package<a class="headerlink" href="#build-instructions-for-kspace-package" title="Permalink to this headline">¶</a></h2>
<h2>4.7. Build instructions for MEAM package<a class="headerlink" href="#build-instructions-for-meam-package" title="Permalink to this headline">¶</a></h2>
<h2>4.8. Build instructions for POEMS package<a class="headerlink" href="#build-instructions-for-poems-package" title="Permalink to this headline">¶</a></h2>
<h2>4.9. Build instructions for PYTHON package<a class="headerlink" href="#build-instructions-for-python-package" title="Permalink to this headline">¶</a></h2>
<h2>4.10. Build instructions for REAX package<a class="headerlink" href="#build-instructions-for-reax-package" title="Permalink to this headline">¶</a></h2>
<h2>4.11. Build instructions for VORONOI package<a class="headerlink" href="#build-instructions-for-voronoi-package" title="Permalink to this headline">¶</a></h2>
<h2>4.12. Build instructions for XTC package<a class="headerlink" href="#build-instructions-for-xtc-package" title="Permalink to this headline">¶</a></h2>
<hr class="docutils" />
</div>
<div class="section" id="user-packages">
<span id="pkg-2"></span><h2>4.13. User packages<a class="headerlink" href="#user-packages" title="Permalink to this headline">¶</a></h2>
<p>The current list of user-contributed packages is as follows:</p>
<table border="1" class="docutils">
<colgroup>
<col width="8%" />
<col width="21%" />
<col width="22%" />
<col width="25%" />
<col width="8%" />
<col width="10%" />
<col width="6%" />
</colgroup>
<tbody valign="top">
<tr class="row-odd"><td>Package</td>
<td>Description</td>
<td>Author(s)</td>
<td>Doc page</td>
<td>Example</td>
<td>Pic/movie</td>
<td>Library</td>
</tr>
<tr class="row-even"><td>USER-ATC</td>
<td>atom-to-continuum coupling</td>
<td>Jones & Templeton & Zimmerman (1)</td>
<p>The person who created this package is Agilio Padua at Universite
Blaise Pascal Clermont-Ferrand (agilio.padua at univ-bpclermont.fr)
Contact him directly if you have questions.</p>
</div>
<hr class="docutils" />
<div class="section" id="user-h5md-package">
<h2>4.23. USER-H5MD package<a class="headerlink" href="#user-h5md-package" title="Permalink to this headline">¶</a></h2>
<p>This package contains a <a class="reference internal" href="dump_h5md.html"><em>dump h5md</em></a> command for
performing a dump of atom properties in HDF5 format. <a class="reference external" href="http://www.hdfgroup.org/HDF5/">HDF5 files</a> are binary, portable and self-describing and can be
examined and used by a variety of auxiliary tools. The output HDF5
files are structured in a format called H5MD, which was designed to
store molecular data, and can be used and produced by various MD and
MD-related codes. The <code class="xref doc docutils literal"><span class="pre">dump</span> <span class="pre">h5md</span></code> command gives a
citation to a paper describing the format.</p>
<p>The person who created this package and the underlying H5MD format is
Pierre de Buyl at KU Leuven (see <a class="reference external" href="http://pdebuyl.be">http://pdebuyl.be</a>). Contact him
directly if you have questions.</p>
</div>
<hr class="docutils" />
<div class="section" id="user-intel-package">
<h2>4.24. USER-INTEL package<a class="headerlink" href="#user-intel-package" title="Permalink to this headline">¶</a></h2>
<p>This package provides options for performing neighbor list and
non-bonded force calculations in single, mixed, or double precision
and also a capability for accelerating calculations with an
Intel(R) Xeon Phi(TM) coprocessor.</p>
<p>See this section of the manual to get started:</p>
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