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<div class="lammps_version">Version: <b>19 Nov 2024</b></div>
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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"><a class="reference internal" href="Install.html">2. Install LAMMPS</a></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="Speed.html">7. Accelerate performance</a></li>
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<li class="toctree-l1 current"><a class="reference internal" href="Howto.html">8. Howto discussions</a><ul class="current">
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<li class="toctree-l2 current"><a class="reference internal" href="Howto.html#general-howto">8.1. General howto</a><ul class="current">
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<li class="toctree-l3"><a class="reference internal" href="Howto_restart.html">8.1.1. Restart a simulation</a></li>
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<li class="toctree-l3"><a class="reference internal" href="Howto_viz.html">8.1.2. Visualize LAMMPS snapshots</a></li>
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<li class="toctree-l3"><a class="reference internal" href="Howto_multiple.html">8.1.3. Run multiple simulations from one input script</a></li>
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<li class="toctree-l3"><a class="reference internal" href="Howto_replica.html">8.1.4. Multi-replica simulations</a></li>
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<li class="toctree-l3"><a class="reference internal" href="Howto_library.html">8.1.5. Library interface to LAMMPS</a></li>
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<li class="toctree-l3 current"><a class="current reference internal" href="#">8.1.6. Coupling LAMMPS to other codes</a></li>
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<li class="toctree-l3"><a class="reference internal" href="Howto_mdi.html">8.1.7. Using LAMMPS with the MDI library for code coupling</a></li>
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<li class="toctree-l3"><a class="reference internal" href="Howto_broken_bonds.html">8.1.8. Broken Bonds</a></li>
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<li class="toctree-l2"><a class="reference internal" href="Howto.html#settings-howto">8.2. Settings howto</a></li>
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<li class="toctree-l2"><a class="reference internal" href="Howto.html#analysis-howto">8.3. Analysis howto</a></li>
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<li class="toctree-l2"><a class="reference internal" href="Howto.html#force-fields-howto">8.4. Force fields howto</a></li>
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<li class="toctree-l2"><a class="reference internal" href="Howto.html#packages-howto">8.5. Packages howto</a></li>
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<li class="toctree-l2"><a class="reference internal" href="Howto.html#tutorials-howto">8.6. Tutorials howto</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="Errors.html">11. Errors</a></li>
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<p class="caption" role="heading"><span class="caption-text">Programmer Guide</span></p>
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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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<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="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 active"><span class="section-number">8.1.6. </span>Coupling LAMMPS to other codes</li>
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<p><span class="math notranslate nohighlight">\(\renewcommand{\AA}{\text{Å}}\)</span></p>
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<section id="coupling-lammps-to-other-codes">
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<h1><span class="section-number">8.1.6. </span>Coupling LAMMPS to other codes<a class="headerlink" href="#coupling-lammps-to-other-codes" title="Link to this heading"></a></h1>
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<p>LAMMPS is designed to support being coupled to other codes. For
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example, a quantum mechanics code might compute forces on a subset of
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atoms and pass those forces to LAMMPS. Or a continuum finite element
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(FE) simulation might use atom positions as boundary conditions on FE
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nodal points, compute a FE solution, and return interpolated forces on
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MD atoms.</p>
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<p>LAMMPS can be coupled to other codes in at least 4 different ways. Each
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has advantages and disadvantages, which you will have to think about in
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the context of your application.</p>
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<ol class="arabic simple">
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<li><p>Define a new <a class="reference internal" href="fix.html"><span class="doc">fix</span></a> or <a class="reference internal" href="compute.html"><span class="doc">compute</span></a> command
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that calls the other code. In this scenario, LAMMPS is the driver
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code. During timestepping, the fix or compute is invoked, and can
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make library calls to the other code, which has been linked to LAMMPS
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as a library. This is the way the <a class="reference internal" href="Packages_details.html#pkg-voronoi"><span class="std std-ref">VORONOI</span></a>
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package, which computes Voronoi tesselations using the <a class="reference external" href="http://math.lbl.gov/voro++">Voro++
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library</a>, is interfaced to LAMMPS. See
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the <a class="reference internal" href="compute_voronoi_atom.html"><span class="doc">compute voronoi</span></a> command for more
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details. Also see the <a class="reference internal" href="Modify.html"><span class="doc">Modify</span></a> pages for information
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on how to add a new fix or compute to LAMMPS.</p></li>
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</ol>
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<ol class="arabic" start="2">
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<li><p>Define a new LAMMPS command that calls the other code. This is
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conceptually similar to method (1), but in this case LAMMPS and the
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other code are on a more equal footing. Note that now the other code
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is not called during the timestepping of a LAMMPS run, but between
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runs. The LAMMPS input script can be used to alternate LAMMPS runs
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with calls to the other code, invoked via the new command. The
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<a class="reference internal" href="run.html"><span class="doc">run</span></a> command facilitates this with its <em>every</em> option,
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which makes it easy to run a few steps, invoke the command, run a few
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steps, invoke the command, etc.</p>
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<p>In this scenario, the other code can be called as a library, as in
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1., or it could be a stand-alone code, invoked by a <code class="docutils literal notranslate"><span class="pre">system()</span></code> call
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made by the command (assuming your parallel machine allows one or
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more processors to start up another program). In the latter case the
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stand-alone code could communicate with LAMMPS through files that the
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command writes and reads.</p>
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<p>See the <a class="reference internal" href="Modify_command.html"><span class="doc">Modify command</span></a> page for information
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on how to add a new command to LAMMPS.</p>
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</li>
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</ol>
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<ol class="arabic simple" start="3">
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<li><p>Use LAMMPS as a library called by another code. In this case, the
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other code is the driver and calls LAMMPS as needed. Alternately, a
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wrapper code could link and call both LAMMPS and another code as
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libraries. Again, the <a class="reference internal" href="run.html"><span class="doc">run</span></a> command has options that
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allow it to be invoked with minimal overhead (no setup or clean-up)
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if you wish to do multiple short runs, driven by another program.
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Details about using the library interface are given in the
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<a class="reference internal" href="Library.html"><span class="doc">library API</span></a> documentation.</p></li>
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</ol>
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<ol class="arabic simple" start="4">
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<li><p>Couple LAMMPS with another code in a client/server fashion, using the
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<a class="reference external" href="https://molssi-mdi.github.io/MDI_Library/html/index.html">MDI Library</a>
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developed by the <a class="reference external" href="https://molssi.org">Molecular Sciences Software Institute (MolSSI)</a> to run LAMMPS as either an MDI driver (client)
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or an MDI engine (server). The MDI driver issues commands to the MDI
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server to exchange data between them. See the <a class="reference internal" href="Howto_mdi.html"><span class="doc">Using LAMMPS with the MDI library for code coupling</span></a> page for
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more information about how LAMMPS can operate in either of these modes.</p></li>
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</ol>
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