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<title>fix ipi command — LAMMPS 15 May 2015 version documentation</title>
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<div class="section" id="fix-ipi-command">
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<span id="index-0"></span><h1>fix ipi command<a class="headerlink" href="#fix-ipi-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>fix ID group-ID ipi address port [unix]
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</pre></div>
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</div>
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<ul class="simple">
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<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
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<li>ipi = style name of this fix command</li>
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<li>address = internet address (FQDN or IP), or UNIX socket name</li>
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<li>port = port number (ignored for UNIX sockets)</li>
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<li>optional keyword = <em>unix</em>, if present uses a unix socket</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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<p>fix 1 all ipi my.server.com 12345
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fix 1 all ipi mysocket 666 unix</p>
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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 fix enables LAMMPS to be run as a client for the i-PI Python
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wrapper <a class="reference internal" href="#ipi"><span>(IPI)</span></a> for performing a path integral molecular dynamics
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(PIMD) simulation. The philosophy behind i-PI is described in the
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following publication <a class="reference internal" href="#ipicpc"><span>(IPI-CPC)</span></a>.</p>
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<p>A version of the i-PI package, containing only files needed for use
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with LAMMPS, is provided in the tools/i-pi directory. See the
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tools/i-pi/manual.pdf for an introduction to i-PI. The
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examples/USER/i-pi directory contains example scripts for using i-PI
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with LAMMPS.</p>
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<p>In brief, the path integral molecular dynamics is performed by the
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Python wrapper, while the client (LAMMPS in this case) simply computes
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forces and energy for each configuration. The communication between
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the two components takes place using sockets, and is reduced to the
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bare minimum. All the parameters of the dynamics are specified in the
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input of i-PI, and all the parameters of the force field must be
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specified as LAMMPS inputs, preceding the <em>fix ipi</em> command.</p>
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<p>The server address must be specified by the <em>address</em> argument, and
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can be either the IP address, the fully-qualified name of the server,
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or the name of a UNIX socket for local, faster communication. In the
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case of internet sockets, the <em>port</em> argument specifies the port
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number on which i-PI is listening, while the <em>unix</em> optional switch
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specifies that the socket is a UNIX socket.</p>
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<p>Note that there is no check of data integrity, or that the atomic
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configurations make sense. It is assumed that the species in the i-PI
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input are listed in the same order as in the data file of LAMMPS. The
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initial configuration is ignored, as it will be substituted with the
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coordinates received from i-PI before forces are ever evaluated.</p>
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</div>
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<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
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<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
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<p>There is no restart information associated with this fix, since all
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the dynamical parameters are dealt with by i-PI.</p>
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</div>
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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>Using this fix on anything other than all atoms requires particular
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care, since i-PI will know nothing on atoms that are not those whose
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coordinates are transferred. However, one could use this strategy to
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define an external potential acting on the atoms that are moved by
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i-PI.</p>
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<p>This fix is part of the USER-MISC 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. Because of
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the use of UNIX domain sockets, this fix will only work in a UNIX
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environment.</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="fix_nve.html"><em>fix nve</em></a></p>
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<hr class="docutils" />
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<p id="ipicpc"><strong>(IPI-CPC)</strong> Ceriotti, More and Manolopoulos, Comp Phys Comm, 185,
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1019-1026 (2014).</p>
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<p id="ipi"><strong>(IPI)</strong>
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<a class="reference external" href="http://epfl-cosmo.github.io/gle4md/index.html?page=ipi">http://epfl-cosmo.github.io/gle4md/index.html?page=ipi</a></p>
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