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<title>pair_style kim command — LAMMPS 15 May 2015 version documentation</title>
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<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance & scalability</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying & extending LAMMPS</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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<li>pair_style kim command</li>
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<div class="section" id="pair-style-kim-command">
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<span id="index-0"></span><h1>pair_style kim command<a class="headerlink" href="#pair-style-kim-command" title="Permalink to this headline">¶</a></h1>
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<div class="section" id="syntax">
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<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
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<div class="highlight-python"><div class="highlight"><pre>pair_style kim virialmode model printflag
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</pre></div>
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</div>
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<ul class="simple">
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<li>virialmode = KIMvirial or LAMMPSvirial</li>
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<li>model = name of KIM model (potential)</li>
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<li>printflag = 1/0 do or do not print KIM descriptor file, optional</li>
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</ul>
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</div>
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<div class="section" id="examples">
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<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
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<div class="highlight-python"><div class="highlight"><pre>pair_style kim KIMvirial model_Ar_P_Morse
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pair_coeff * * Ar Ar
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</pre></div>
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</div>
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<div class="highlight-python"><div class="highlight"><pre>pair_style kim KIMvirial model_Ar_P_Morse 1
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pair_coeff * * Ar Ar
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</pre></div>
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</div>
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</div>
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<div class="section" id="description">
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<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
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<p>This pair style is a wrapper on the <a class="reference external" href="https://openkim.org">Knowledge Base for Interatomic Models (KIM)</a> repository of interatomic potentials,
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so that they can be used by LAMMPS scripts.</p>
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<p>In KIM lingo, a potential is a “model” and a model contains both the
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analytic formulas that define the potential as well as the parameters
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needed to run it for one or more materials, including coefficients and
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cutoffs.</p>
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<p>The argument <em>virialmode</em> determines how the global virial is
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calculated. If <em>KIMvirial</em> is specified, the KIM model performs the
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global virial calculation (if it knows how). If <em>LAMMPSvirial</em> is
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specified, LAMMPS computes the global virial using its fdotr mechanism.</p>
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<p>The argument <em>model</em> is the name of the KIM model for a specific
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potential as KIM defines it. In principle, LAMMPS can invoke any KIM
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model. You should get an error or warning message from either LAMMPS
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or KIM if there is an incompatibility.</p>
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<p>The argument <em>printflag</em> is optional. If it is set to a non-zero
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value then a KIM dsecriptor file is printed when KIM is invoked. This
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can be useful for debugging. The default is to not print this file.</p>
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<p>Only a single pair_coeff command is used with the <em>kim</em> style which
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specifies the mapping of LAMMPS atom types to KIM elements. This is
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done by specifying N additional arguments after the * * in the
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pair_coeff command, where N is the number of LAMMPS atom types:</p>
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<ul class="simple">
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<li>N element names = mapping of KIM elements to atom types</li>
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</ul>
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<p>As an example, imagine the KIM model supports Si and C atoms. If your
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LAMMPS simulation has 4 atom types and you want the 1st 3 to be Si,
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and the 4th to be C, you would use the following pair_coeff command:</p>
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<div class="highlight-python"><div class="highlight"><pre>pair_coeff * * Si Si Si C
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</pre></div>
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</div>
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<p>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
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The first three Si arguments map LAMMPS atom types 1,2,3 to Si as
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defined within KIM. The final C argument maps LAMMPS atom type 4 to C
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as defined within KIM. If a mapping value is specified as NULL, the
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mapping is not performed. This can only be used when a <em>kim</em>
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potential is used as part of the <em>hybrid</em> pair style. The NULL values
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are placeholders for atom types that will be used with other
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potentials.</p>
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<hr class="docutils" />
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<p>In addition to the usual LAMMPS error messages, the KIM library itself
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may generate errors, which should be printed to the screen. In this
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case it is also useful to check the kim.log file for additional error
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information. This file kim.log should be generated in the same
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directory where LAMMPS is running.</p>
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<p>To download, build, and install the KIM library on your system, see
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the lib/kim/README file. Once you have done this and built LAMMPS
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with the KIM package installed you can run the example input scripts
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in examples/kim.</p>
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<hr class="docutils" />
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<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
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<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
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mix, shift, table, and tail options.</p>
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<p>This pair style does not write its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, since KIM stores the potential parameters.
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Thus, you need to re-specify the pair_style and pair_coeff commands in
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an input script that reads a restart file.</p>
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<p>This pair style can only be used via the <em>pair</em> keyword of the
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<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command. It does not support the
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<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
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</div>
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<hr class="docutils" />
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<div class="section" id="restrictions">
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<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
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<p>This pair style is part of the KIM package. It is only enabled if
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LAMMPS was built with that package. See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
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<p>This current version of pair_style kim is compatible with the
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kim-api package version 1.6.0 and higher.</p>
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</div>
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<div class="section" id="related-commands">
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<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
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<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
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<p><strong>Default:</strong> none</p>
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