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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 current"><a class="current reference internal" href="#">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"><a class="reference internal" href="Howto_couple.html">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="Tools.html">10. Auxiliary tools</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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<p class="caption" role="heading"><span class="caption-text">Command Reference</span></p>
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<li class="toctree-l1"><a class="reference internal" href="computes.html">Compute Styles</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="dihedrals.html">Dihedral Styles</a></li>
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<li class="breadcrumb-item active"><span class="section-number">8.1.3. </span>Run multiple simulations from one input script</li>
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<a href="https://www.lammps.org"><img src="_static/lammps-logo.png" width="64" height="16" alt="LAMMPS Homepage"></a> | <a href="Commands_all.html">Commands</a>
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<p><span class="math notranslate nohighlight">\(\renewcommand{\AA}{\text{Å}}\)</span></p>
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<section id="run-multiple-simulations-from-one-input-script">
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<h1><span class="section-number">8.1.3. </span>Run multiple simulations from one input script<a class="headerlink" href="#run-multiple-simulations-from-one-input-script" title="Link to this heading"></a></h1>
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<p>This can be done in several ways. See the documentation for
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individual commands for more details on how these examples work.</p>
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<p>If “multiple simulations” means to continue a previous simulation for
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more timesteps, then you simply use the <a class="reference internal" href="run.html"><span class="doc">run</span></a> command
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multiple times. For example, this script</p>
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<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="k">units</span><span class="w"> </span><span class="n">lj</span>
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<span class="k">atom_style</span><span class="w"> </span><span class="n">atomic</span>
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<span class="k">read_data</span><span class="w"> </span><span class="n">data.lj</span>
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<span class="k">run</span><span class="w"> </span><span class="m">10000</span>
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<span class="k">run</span><span class="w"> </span><span class="m">10000</span>
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<span class="k">run</span><span class="w"> </span><span class="m">10000</span>
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<span class="k">run</span><span class="w"> </span><span class="m">10000</span>
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<span class="k">run</span><span class="w"> </span><span class="m">10000</span>
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</pre></div>
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</div>
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<p>would run 5 successive simulations of the same system for a total of
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50,000 timesteps.</p>
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<p>If you wish to run totally different simulations, one after the other,
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the <a class="reference internal" href="clear.html"><span class="doc">clear</span></a> command can be used in between them to
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re-initialize LAMMPS. For example, this script</p>
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<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="k">units</span><span class="w"> </span><span class="n">lj</span>
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<span class="k">atom_style</span><span class="w"> </span><span class="n">atomic</span>
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<span class="k">read_data</span><span class="w"> </span><span class="n">data.lj</span>
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<span class="k">run</span><span class="w"> </span><span class="m">10000</span>
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<span class="k">clear</span>
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<span class="k">units</span><span class="w"> </span><span class="n">lj</span>
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<span class="k">atom_style</span><span class="w"> </span><span class="n">atomic</span>
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<span class="k">read_data</span><span class="w"> </span><span class="n">data.lj.new</span>
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<span class="k">run</span><span class="w"> </span><span class="m">10000</span>
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</pre></div>
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</div>
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<p>would run 2 independent simulations, one after the other.</p>
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<p>For large numbers of independent simulations, you can use
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<a class="reference internal" href="variable.html"><span class="doc">variables</span></a> and the <a class="reference internal" href="next.html"><span class="doc">next</span></a> and
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<a class="reference internal" href="jump.html"><span class="doc">jump</span></a> commands to loop over the same input script
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multiple times with different settings. For example, this
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script, named <code class="docutils literal notranslate"><span class="pre">in.polymer</span></code></p>
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<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="k">variable </span><span class="nv nv-Identifier">d</span><span class="w"> </span><span class="n">index</span><span class="w"> </span><span class="n">run1</span><span class="w"> </span><span class="n">run2</span><span class="w"> </span><span class="n">run3</span><span class="w"> </span><span class="n">run4</span><span class="w"> </span><span class="n">run5</span><span class="w"> </span><span class="n">run6</span><span class="w"> </span><span class="n">run7</span><span class="w"> </span><span class="n">run8</span>
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<span class="k">shell</span><span class="w"> </span><span class="n">cd</span><span class="w"> </span><span class="nv">$d</span>
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<span class="k">read_data</span><span class="w"> </span><span class="n">data.polymer</span>
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<span class="k">run</span><span class="w"> </span><span class="m">10000</span>
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<span class="k">shell</span><span class="w"> </span><span class="n">cd</span><span class="w"> </span><span class="n">..</span>
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<span class="k">clear</span>
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<span class="k">next </span><span class="nv nv-Identifier">d</span>
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<span class="k">jump </span><span class="sc">in.polymer</span>
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</pre></div>
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</div>
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<p>would run 8 simulations in different directories, using a <code class="docutils literal notranslate"><span class="pre">data.polymer</span></code>
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file in each directory. The same concept could be used to run the
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same system at 8 different temperatures, using a temperature variable
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and storing the output in different log and dump files, for example</p>
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<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="k">variable </span><span class="nv nv-Identifier">a</span><span class="w"> </span><span class="n">loop</span><span class="w"> </span><span class="m">8</span>
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<span class="k">variable </span><span class="nv nv-Identifier">t</span><span class="w"> </span><span class="n">index</span><span class="w"> </span><span class="m">0.8</span><span class="w"> </span><span class="m">0.85</span><span class="w"> </span><span class="m">0.9</span><span class="w"> </span><span class="m">0.95</span><span class="w"> </span><span class="m">1.0</span><span class="w"> </span><span class="m">1.05</span><span class="w"> </span><span class="m">1.1</span><span class="w"> </span><span class="m">1.15</span>
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<span class="k">log</span><span class="w"> </span><span class="n">log.</span><span class="nv">$a</span>
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<span class="n">read</span><span class="w"> </span><span class="n">data.polymer</span>
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<span class="k">velocity </span><span class="nv nv-Identifier">all</span><span class="w"> </span><span class="n">create</span><span class="w"> </span><span class="nv">$t</span><span class="w"> </span><span class="m">352839</span>
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<span class="k">fix </span><span class="nv nv-Identifier">1</span><span class="w"> </span><span class="nv nv-Identifier">all</span><span class="w"> </span><span class="n">nvt</span><span class="w"> </span><span class="nv">$t</span><span class="w"> </span><span class="nv">$t</span><span class="w"> </span><span class="m">100.0</span>
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<span class="k">dump </span><span class="nv nv-Identifier">1</span><span class="w"> </span><span class="nv nv-Identifier">all</span><span class="w"> </span><span class="n">atom</span><span class="w"> </span><span class="m">1000</span><span class="w"> </span><span class="n">dump.</span><span class="nv">$a</span>
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<span class="k">run</span><span class="w"> </span><span class="m">100000</span>
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<span class="k">clear</span>
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<span class="k">next </span><span class="nv nv-Identifier">t</span>
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<span class="k">next </span><span class="nv nv-Identifier">a</span>
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<span class="k">jump </span><span class="sc">in.polymer</span>
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</pre></div>
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</div>
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<p>All of the above examples work whether you are running on 1 or
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multiple processors, but assumed you are running LAMMPS on a single
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partition of processors. LAMMPS can be run on multiple partitions via
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the <a class="reference internal" href="Run_options.html"><span class="doc">-partition command-line switch</span></a>.</p>
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<p>In the last 2 examples, if LAMMPS were run on 3 partitions, the same
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scripts could be used if the <code class="docutils literal notranslate"><span class="pre">index</span></code> and <code class="docutils literal notranslate"><span class="pre">loop</span></code> variables were
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replaced with <em>universe</em>-style variables, as described in the
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<a class="reference internal" href="variable.html"><span class="doc">variable</span></a> command. Also, the <code class="code highlight LAMMPS docutils literal highlight-LAMMPS"><span class="k">next </span><span class="nv nv-Identifier">t</span></code> and <code class="code highlight LAMMPS docutils literal highlight-LAMMPS"><span class="k">next </span><span class="nv nv-Identifier">a</span></code>
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commands would need to be replaced with a single <code class="code highlight LAMMPS docutils literal highlight-LAMMPS"><span class="k">next </span><span class="nv nv-Identifier">a</span><span class="w"> </span><span class="n">t</span></code> command.
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With these modifications, the 8 simulations of each script would run
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on the 3 partitions one after the other until all were finished.
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Initially, 3 simulations would be started simultaneously, one on each
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partition. When one finished, that partition would then start
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the fourth simulation, and so forth, until all 8 were completed.</p>
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