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  <p><span class="math notranslate nohighlight">\(\renewcommand{\AA}{\text{Å}}\)</span></p>
<section id="include-packages-in-build">
<h1><span class="section-number">3.6. </span>Include packages in build<a class="headerlink" href="#include-packages-in-build" title="Link to this heading"></a></h1>
<p>In LAMMPS, a package is a group of files that enable a specific set of
features.  For example, force fields for molecular systems or
rigid-body constraints are in packages.  In the src directory, each
package is a subdirectory with the package name in capital letters.</p>
<p>An overview of packages is given on the <a class="reference internal" href="Packages.html"><span class="doc">Packages</span></a> doc
page.  Brief overviews of each package are on the <a class="reference internal" href="Packages_details.html"><span class="doc">Packages details</span></a> page.</p>
<p>When building LAMMPS, you can choose to include or exclude each
package.  Generally, there is no need to include a package if you
never plan to use its features.</p>
<p>If you get a run-time error that a LAMMPS command or style is
“unknown”, it is often because the command is contained in a package,
and your build did not include that package.  If the command or style
<em>is</em> available in a package included in the LAMMPS distribution,
the error message will indicate which package would be needed.
Running LAMMPS with the <a class="reference internal" href="Run_options.html"><span class="doc">-h command-line switch</span></a>
will print <em>all</em> optional commands and packages that were enabled
when building that executable.</p>
<p>For the majority of packages, if you follow the single step below to
include it, you can then build LAMMPS exactly the same as you would
without any packages installed.  A few packages may require additional
steps, as explained on the <a class="reference internal" href="Build_extras.html"><span class="doc">Build extras</span></a> page.</p>
<p>These links take you to the extra instructions for those select
packages:</p>
<table class="docutils align-default">
<tbody>
<tr class="row-odd"><td><p><a class="reference internal" href="Build_extras.html#adios"><span class="std std-ref">ADIOS</span></a></p></td>
<td><p><a class="reference internal" href="Build_extras.html#atc"><span class="std std-ref">ATC</span></a></p></td>
<td><p><a class="reference internal" href="Build_extras.html#awpmd"><span class="std std-ref">AWPMD</span></a></p></td>
<td><p><a class="reference internal" href="Build_extras.html#colvar"><span class="std std-ref">COLVARS</span></a></p></td>
<td><p><a class="reference internal" href="Build_extras.html#compress"><span class="std std-ref">COMPRESS</span></a></p></td>
<td><p><a class="reference internal" href="Build_extras.html#electrode"><span class="std std-ref">ELECTRODE</span></a></p></td>
</tr>
<tr class="row-even"><td><p><a class="reference internal" href="Build_extras.html#gpu"><span class="std std-ref">GPU</span></a></p></td>
<td><p><a class="reference internal" href="Build_extras.html#h5md"><span class="std std-ref">H5MD</span></a></p></td>
<td><p><a class="reference internal" href="Build_extras.html#intel"><span class="std std-ref">INTEL</span></a></p></td>
<td><p><a class="reference internal" href="Build_extras.html#kim"><span class="std std-ref">KIM</span></a></p></td>
<td><p><a class="reference internal" href="Build_extras.html#kokkos"><span class="std std-ref">KOKKOS</span></a></p></td>
<td><p><a class="reference internal" href="Build_extras.html#lepton"><span class="std std-ref">LEPTON</span></a></p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference internal" href="Build_extras.html#machdyn"><span class="std std-ref">MACHDYN</span></a></p></td>
<td><p><a class="reference internal" href="Build_extras.html#mdi"><span class="std std-ref">MDI</span></a></p></td>
<td><p><a class="reference internal" href="Build_extras.html#ml-hdnnp"><span class="std std-ref">ML-HDNNP</span></a></p></td>
<td><p><a class="reference internal" href="Build_extras.html#mliap"><span class="std std-ref">ML-IAP</span></a></p></td>
<td><p><a class="reference internal" href="Build_extras.html#ml-pace"><span class="std std-ref">ML-PACE</span></a></p></td>
<td><p><a class="reference internal" href="Build_extras.html#ml-pod"><span class="std std-ref">ML-POD</span></a></p></td>
</tr>
<tr class="row-even"><td><p><a class="reference internal" href="Build_extras.html#ml-quip"><span class="std std-ref">ML-QUIP</span></a></p></td>
<td><p><a class="reference internal" href="Build_extras.html#molfile"><span class="std std-ref">MOLFILE</span></a></p></td>
<td><p><a class="reference internal" href="Build_extras.html#netcdf"><span class="std std-ref">NETCDF</span></a></p></td>
<td><p><a class="reference internal" href="Build_extras.html#openmp"><span class="std std-ref">OPENMP</span></a></p></td>
<td><p><a class="reference internal" href="Build_extras.html#opt"><span class="std std-ref">OPT</span></a></p></td>
<td><p><a class="reference internal" href="Build_extras.html#plumed"><span class="std std-ref">PLUMED</span></a></p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference internal" href="Build_extras.html#poems"><span class="std std-ref">POEMS</span></a></p></td>
<td><p><a class="reference internal" href="Build_extras.html#python"><span class="std std-ref">PYTHON</span></a></p></td>
<td><p><a class="reference internal" href="Build_extras.html#qmmm"><span class="std std-ref">QMMM</span></a></p></td>
<td><p><a class="reference internal" href="Build_extras.html#rheo"><span class="std std-ref">RHEO</span></a></p></td>
<td><p><a class="reference internal" href="Build_extras.html#scafacos"><span class="std std-ref">SCAFACOS</span></a></p></td>
<td><p><a class="reference internal" href="Build_extras.html#voronoi"><span class="std std-ref">VORONOI</span></a></p></td>
</tr>
<tr class="row-even"><td><p><a class="reference internal" href="Build_extras.html#vtk"><span class="std std-ref">VTK</span></a></p></td>
<td></td>
<td></td>
<td></td>
<td></td>
<td></td>
</tr>
</tbody>
</table>
<p>The mechanism for including packages is simple but different for CMake
versus make.</p>
<div class="sphinx-tabs docutils container">
<div aria-label="Tabbed content" class="closeable" role="tablist"><button aria-controls="panel-0-0-0" aria-selected="true" class="sphinx-tabs-tab" id="tab-0-0-0" name="0-0" role="tab" tabindex="0">CMake build</button><button aria-controls="panel-0-0-1" aria-selected="false" class="sphinx-tabs-tab" id="tab-0-0-1" name="0-1" role="tab" tabindex="-1">Traditional make</button></div><div aria-labelledby="tab-0-0-0" class="sphinx-tabs-panel" id="panel-0-0-0" name="0-0" role="tabpanel" tabindex="0"><div class="highlight-csh notranslate"><div class="highlight"><pre><span></span>-D <span class="nv">PKG_NAME</span><span class="o">=</span>value          <span class="c"># yes or no (default)</span>
</pre></div>
</div>
<p>Examples:</p>
<div class="highlight-csh notranslate"><div class="highlight"><pre><span></span>-D <span class="nv">PKG_MANYBODY</span><span class="o">=</span>yes
-D <span class="nv">PKG_INTEL</span><span class="o">=</span>yes
</pre></div>
</div>
<p>All packages are included the same way.  See the shortcut section
below for how to install many packages at once with CMake.</p>
<div class="admonition note">
<p class="admonition-title">Note</p>
<p>If you switch between building with CMake and make builds, no
packages in the src directory can be installed when you invoke
<code class="docutils literal notranslate"><span class="pre">cmake</span></code>.  CMake will give an error if that is not the case,
indicating how you can uninstall all packages in the src dir.</p>
</div>
</div><div aria-labelledby="tab-0-0-1" class="sphinx-tabs-panel" hidden="true" id="panel-0-0-1" name="0-1" role="tabpanel" tabindex="0"><div class="highlight-bash notranslate"><div class="highlight"><pre><span></span><span class="nb">cd</span><span class="w"> </span>lammps/src
make<span class="w"> </span>ps<span class="w">        </span><span class="c1"># check which packages are currently installed</span>
make<span class="w"> </span>yes-name<span class="w">  </span><span class="c1"># install a package with name</span>
make<span class="w"> </span>no-name<span class="w">   </span><span class="c1"># uninstall a package with name</span>
make<span class="w"> </span>mpi<span class="w">       </span><span class="c1"># build LAMMPS with whatever packages are now installed</span>
</pre></div>
</div>
<p>Examples:</p>
<div class="highlight-bash notranslate"><div class="highlight"><pre><span></span>make<span class="w"> </span>no-rigid
make<span class="w"> </span>yes-intel
</pre></div>
</div>
<p>All packages are included the same way.  See the shortcut section
below for how to install many packages at once with make.</p>
<div class="admonition note">
<p class="admonition-title">Note</p>
<p>You must always re-build LAMMPS (via make) after installing or
uninstalling a package, for the action to take effect. The
included dependency tracking will make certain only files that
are required to be rebuilt are recompiled.</p>
</div>
<div class="admonition note">
<p class="admonition-title">Note</p>
<p>You cannot install or uninstall packages and build LAMMPS in a
single make command with multiple targets, e.g. <code class="docutils literal notranslate"><span class="pre">make</span>
<span class="pre">yes-colloid</span> <span class="pre">mpi</span></code>.  This is because the make procedure creates
a list of source files that will be out-of-date for the build
if the package configuration changes within the same command.
You can include or exclude multiple packages in a single make
command, e.g. <code class="docutils literal notranslate"><span class="pre">make</span> <span class="pre">yes-colloid</span> <span class="pre">no-manybody</span></code>.</p>
</div>
</div></div>
<section id="information-for-both-build-systems">
<h2><span class="section-number">3.6.1. </span>Information for both build systems<a class="headerlink" href="#information-for-both-build-systems" title="Link to this heading"></a></h2>
<p>Almost all packages can be included or excluded in a LAMMPS build,
independent of the other packages.  However, some packages include files
derived from files in other packages.  LAMMPS checks for this and does
the right thing.  Individual files are only included if their
dependencies are already included.  Likewise, if a package is excluded,
other files dependent on that package are also excluded.</p>
<div class="admonition note">
<p class="admonition-title">Note</p>
<p>By default no packages are installed.  Prior to August 2018, however,
if you downloaded a tarball, 3 packages (KSPACE, MANYBODY, MOLECULE)
were pre-installed via the traditional make procedure in the <code class="docutils literal notranslate"><span class="pre">src</span></code>
directory.  That is no longer the case, so that CMake will build
as-is without needing to uninstall those packages.</p>
</div>
<hr class="docutils" />
</section>
<section id="cmake-presets-for-installing-many-packages">
<span id="cmake-presets"></span><h2><span class="section-number">3.6.2. </span>CMake presets for installing many packages<a class="headerlink" href="#cmake-presets-for-installing-many-packages" title="Link to this heading"></a></h2>
<p>Instead of specifying all the CMake options via the command-line,
CMake allows initializing its settings cache using script files.
These are regular CMake files which can manipulate and set CMake
variables (which represent selected options), and can also contain
control flow constructs for more complex operations.</p>
<p>LAMMPS includes several of these files to define configuration
“presets”, similar to the options that exist for the Make based
system. Using these files, you can enable/disable portions of the
available packages in LAMMPS. If you need a custom preset, you can
make a copy of one of them and modify it to suit your needs.</p>
<div class="highlight-bash notranslate"><div class="highlight"><pre><span></span><span class="c1"># enable just a few core packages</span>
cmake<span class="w"> </span>-C<span class="w"> </span>../cmake/presets/basic.cmake<span class="w">    </span><span class="o">[</span>OPTIONS<span class="o">]</span><span class="w"> </span>../cmake

<span class="c1"># enable most packages</span>
cmake<span class="w"> </span>-C<span class="w"> </span>../cmake/presets/most.cmake<span class="w">     </span><span class="o">[</span>OPTIONS<span class="o">]</span><span class="w"> </span>../cmake

<span class="c1"># enable packages which download sources or potential files</span>
cmake<span class="w"> </span>-C<span class="w"> </span>../cmake/presets/download.cmake<span class="w"> </span><span class="o">[</span>OPTIONS<span class="o">]</span><span class="w"> </span>../cmake

<span class="c1"># disable packages that do require extra libraries or tools</span>
cmake<span class="w"> </span>-C<span class="w"> </span>../cmake/presets/nolib.cmake<span class="w">    </span><span class="o">[</span>OPTIONS<span class="o">]</span><span class="w"> </span>../cmake

<span class="c1"># change settings to use the Clang compilers by default</span>
cmake<span class="w"> </span>-C<span class="w"> </span>../cmake/presets/clang.cmake<span class="w">    </span><span class="o">[</span>OPTIONS<span class="o">]</span><span class="w"> </span>../cmake

<span class="c1"># change settings to use the GNU compilers by default</span>
cmake<span class="w"> </span>-C<span class="w"> </span>../cmake/presets/gcc.cmake<span class="w">      </span><span class="o">[</span>OPTIONS<span class="o">]</span><span class="w"> </span>../cmake

<span class="c1"># change settings to use the Intel compilers by default</span>
cmake<span class="w"> </span>-C<span class="w"> </span>../cmake/presets/intel.cmake<span class="w">    </span><span class="o">[</span>OPTIONS<span class="o">]</span><span class="w"> </span>../cmake

<span class="c1"># change settings to use the PGI compilers by default</span>
cmake<span class="w"> </span>-C<span class="w"> </span>../cmake/presets/pgi.cmake<span class="w">      </span><span class="o">[</span>OPTIONS<span class="o">]</span><span class="w"> </span>../cmake

<span class="c1"># enable all packages</span>
cmake<span class="w"> </span>-C<span class="w"> </span>../cmake/presets/all_on.cmake<span class="w">   </span><span class="o">[</span>OPTIONS<span class="o">]</span><span class="w"> </span>../cmake

<span class="c1"># disable all packages</span>
cmake<span class="w"> </span>-C<span class="w"> </span>../cmake/presets/all_off.cmake<span class="w">  </span><span class="o">[</span>OPTIONS<span class="o">]</span><span class="w"> </span>../cmake

<span class="c1">#  compile with MinGW cross-compilers</span>
mingw64-cmake<span class="w"> </span>-C<span class="w"> </span>../cmake/presets/mingw-cross.cmake<span class="w"> </span><span class="o">[</span>OPTIONS<span class="o">]</span><span class="w"> </span>../cmake

<span class="c1"># compile serial multi-arch binaries on macOS</span>
cmake<span class="w"> </span>-C<span class="w"> </span>../cmake/presets/macos-multiarch.cmake<span class="w"> </span><span class="o">[</span>OPTIONS<span class="o">]</span><span class="w"> </span>../cmake
</pre></div>
</div>
<p>Presets that have names starting with “windows” are specifically for
compiling LAMMPS <a class="reference internal" href="Build_windows.html"><span class="doc">natively on Windows</span></a> and
presets that have names starting with “kokkos” are specifically for
selecting configurations for compiling LAMMPS with <a class="reference internal" href="Build_extras.html#kokkos"><span class="std std-ref">KOKKOS</span></a>.</p>
<div class="admonition note">
<p class="admonition-title">Note</p>
<p>Running cmake this way manipulates the CMake settings cache in your
current build directory.  You can combine multiple presets and options
in a single cmake run, or change settings incrementally by running
cmake with new flags.  If you use a present for selecting a set of
compilers, it will reset all settings from previous CMake runs.</p>
</div>
<section id="example">
<h3>Example<a class="headerlink" href="#example" title="Link to this heading"></a></h3>
<div class="highlight-bash notranslate"><div class="highlight"><pre><span></span><span class="c1"># build LAMMPS with most commonly used packages, but then remove</span>
<span class="c1"># those requiring additional library or tools, but still enable</span>
<span class="c1"># GPU package and configure it for using CUDA. You can run.</span>
mkdir<span class="w"> </span>build
<span class="nb">cd</span><span class="w"> </span>build
cmake<span class="w"> </span>-C<span class="w"> </span>../cmake/presets/most.cmake<span class="w"> </span>-C<span class="w"> </span>../cmake/presets/nolib.cmake<span class="w"> </span><span class="se">\</span>
<span class="w">      </span>-D<span class="w"> </span><span class="nv">PKG_GPU</span><span class="o">=</span>on<span class="w"> </span>-D<span class="w"> </span><span class="nv">GPU_API</span><span class="o">=</span>cuda<span class="w"> </span>../cmake

<span class="c1"># to add another package, say BODY to the previous configuration you can run:</span>
cmake<span class="w"> </span>-D<span class="w"> </span><span class="nv">PKG_BODY</span><span class="o">=</span>on<span class="w"> </span>.

<span class="c1"># to reset the package selection from above to the default of no packages</span>
<span class="c1"># but leaving all other settings untouched. You can run:</span>
cmake<span class="w"> </span>-C<span class="w"> </span>../cmake/presets/all_off.cmake<span class="w"> </span>.
</pre></div>
</div>
</section>
</section>
<hr class="docutils" />
<section id="make-shortcuts-for-installing-many-packages">
<h2><span class="section-number">3.6.3. </span>Make shortcuts for installing many packages<a class="headerlink" href="#make-shortcuts-for-installing-many-packages" title="Link to this heading"></a></h2>
<p>The following commands are useful for managing package source files
and their installation when building LAMMPS via traditional make.
Just type <code class="docutils literal notranslate"><span class="pre">make</span></code> in lammps/src to see a one-line summary.</p>
<p>These commands install/uninstall sets of packages:</p>
<div class="highlight-bash notranslate"><div class="highlight"><pre><span></span>make<span class="w"> </span>yes-all<span class="w">                        </span><span class="c1"># install all packages</span>
make<span class="w"> </span>no-all<span class="w">                         </span><span class="c1"># check for changes and uninstall all packages</span>
make<span class="w"> </span>no-installed<span class="w">                   </span><span class="c1"># only check and uninstall installed packages</span>
make<span class="w"> </span>yes-basic<span class="w">                      </span><span class="c1"># install a few commonly used packages&#39;</span>
make<span class="w"> </span>no-basic<span class="w">                       </span><span class="c1"># remove a few commonly used packages&#39;</span>
make<span class="w"> </span>yes-most<span class="w">                       </span><span class="c1"># install most packages w/o libs&#39;</span>
make<span class="w"> </span>no-most<span class="w">                        </span><span class="c1"># remove most packages w/o libs&#39;</span>
make<span class="w"> </span>yes-lib<span class="w">                        </span><span class="c1"># install packages that require extra libraries</span>
make<span class="w"> </span>no-lib<span class="w">                         </span><span class="c1"># uninstall packages that require extra libraries</span>
make<span class="w"> </span>yes-ext<span class="w">                        </span><span class="c1"># install packages that require external libraries</span>
make<span class="w"> </span>no-ext<span class="w">                         </span><span class="c1"># uninstall packages that require external libraries</span>
</pre></div>
</div>
<p>which install/uninstall various sets of packages.  Typing <code class="docutils literal notranslate"><span class="pre">make</span>
<span class="pre">package</span></code> will list all the these commands.</p>
<div class="admonition note">
<p class="admonition-title">Note</p>
<p>Installing or uninstalling a package for the make based build process
works by simply copying files back and forth between the main source
directory src and the subdirectories with the package name (e.g.
src/KSPACE, src/ATC), so that the files are included or excluded
when LAMMPS is built.  Only source files in the src folder will be
compiled.</p>
</div>
<p>The following make commands help manage files that exist in both the
src directory and in package subdirectories.  You do not normally
need to use these commands unless you are editing LAMMPS files or are
updating LAMMPS via git.</p>
<p>Type <code class="docutils literal notranslate"><span class="pre">make</span> <span class="pre">package-status</span></code> or <code class="docutils literal notranslate"><span class="pre">make</span> <span class="pre">ps</span></code> to show which packages are
currently installed.  For those that are installed, it will list any
files that are different in the src directory and package
subdirectory.</p>
<p>Type <code class="docutils literal notranslate"><span class="pre">make</span> <span class="pre">package-installed</span></code> or <code class="docutils literal notranslate"><span class="pre">make</span> <span class="pre">pi</span></code> to show which packages are
currently installed, without listing the status of packages that are
not installed.</p>
<p>Type <code class="docutils literal notranslate"><span class="pre">make</span> <span class="pre">package-update</span></code> or <code class="docutils literal notranslate"><span class="pre">make</span> <span class="pre">pu</span></code> to overwrite src files with
files from the package subdirectories if the package is installed.  It
should be used after the checkout has been <a class="reference internal" href="Install_git.html"><span class="doc">updated or changed
with git</span></a>, this will only update the files in the package
subdirectories, but not the copies in the src folder.</p>
<p>Type <code class="docutils literal notranslate"><span class="pre">make</span> <span class="pre">package-overwrite</span></code> to overwrite files in the package
subdirectories with src files.</p>
<p>Type <code class="docutils literal notranslate"><span class="pre">make</span> <span class="pre">package-diff</span></code> to list all differences between pairs of
files in both the source directory and the package directory.</p>
</section>
</section>


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