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<li class="toctree-l1 current"><a class="reference internal" href="Speed.html">7. Accelerate performance</a><ul class="current">
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<li class="toctree-l3"><a class="reference internal" href="Speed_omp.html">7.4.4. OPENMP package</a></li>
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<li class="breadcrumb-item"><a href="Speed.html"><span class="section-number">7. </span>Accelerate performance</a></li>
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<p><span class="math notranslate nohighlight">\(\renewcommand{\AA}{\text{Å}}\)</span></p>
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<section id="opt-package">
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<h1><span class="section-number">7.4.5. </span>OPT package<a class="headerlink" href="#opt-package" title="Link to this heading"></a></h1>
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<p>The OPT package was developed by James Fischer (High Performance
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Technologies), David Richie, and Vincent Natoli (Stone Ridge
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Technologies). It contains a handful of pair styles whose compute()
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methods were rewritten in C++ templated form to reduce the overhead
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due to if tests and other conditional code.</p>
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<section id="required-hardware-software">
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<h2>Required hardware/software<a class="headerlink" href="#required-hardware-software" title="Link to this heading"></a></h2>
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<p>Any hardware. Any compiler.</p>
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</section>
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<section id="building-lammps-with-the-opt-package">
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<h2>Building LAMMPS with the OPT package<a class="headerlink" href="#building-lammps-with-the-opt-package" title="Link to this heading"></a></h2>
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<p>See the <a class="reference internal" href="Build_extras.html#opt"><span class="std std-ref">Build extras</span></a> page for instructions.</p>
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</section>
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<section id="run-with-the-opt-package-from-the-command-line">
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<h2>Run with the OPT package from the command-line<a class="headerlink" href="#run-with-the-opt-package-from-the-command-line" title="Link to this heading"></a></h2>
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<div class="highlight-bash notranslate"><div class="highlight"><pre><span></span>lmp_mpi<span class="w"> </span>-sf<span class="w"> </span>opt<span class="w"> </span>-in<span class="w"> </span><span class="k">in</span>.script<span class="w"> </span><span class="c1"># run in serial</span>
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mpirun<span class="w"> </span>-np<span class="w"> </span><span class="m">4</span><span class="w"> </span>lmp_mpi<span class="w"> </span>-sf<span class="w"> </span>opt<span class="w"> </span>-in<span class="w"> </span><span class="k">in</span>.script<span class="w"> </span><span class="c1"># run in parallel</span>
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</pre></div>
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</div>
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<p>Use the “-sf opt” <a class="reference internal" href="Run_options.html"><span class="doc">command-line switch</span></a>, which will
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automatically append “opt” to styles that support it.</p>
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</section>
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<section id="or-run-with-the-opt-package-by-editing-an-input-script">
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<h2>Or run with the OPT package by editing an input script<a class="headerlink" href="#or-run-with-the-opt-package-by-editing-an-input-script" title="Link to this heading"></a></h2>
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<p>Use the <a class="reference internal" href="suffix.html"><span class="doc">suffix opt</span></a> command, or you can explicitly add an
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“opt” suffix to individual styles in your input script, e.g.</p>
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<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="k">pair_style</span><span class="w"> </span><span class="n">lj</span><span class="o">/</span><span class="n">cut</span><span class="o">/</span><span class="n">opt</span><span class="w"> </span><span class="m">2.5</span>
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</pre></div>
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</div>
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</section>
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<section id="speed-up-to-expect">
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<h2>Speed-up to expect<a class="headerlink" href="#speed-up-to-expect" title="Link to this heading"></a></h2>
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<p>You should see a reduction in the “Pair time” value printed at the end
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of a run. On most machines for reasonable problem sizes, it will be a
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5 to 20% savings.</p>
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</section>
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<section id="guidelines-for-best-performance">
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<h2>Guidelines for best performance<a class="headerlink" href="#guidelines-for-best-performance" title="Link to this heading"></a></h2>
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<p>Just try out an OPT pair style to see how it performs.</p>
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</section>
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<section id="restrictions">
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<h2>Restrictions<a class="headerlink" href="#restrictions" title="Link to this heading"></a></h2>
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<p>None.</p>
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