="s2">&lt;atomman_system_pair_info&gt;</span>

<span class="s2">thermo_style custom step pe</span>
<span class="s2">thermo_modify format float </span><span class="si">%.13e</span>

<span class="s2">run 0&quot;&quot;&quot;</span><span class="p">)</span>
</pre></div>
</div>
</div>
</section>
</section>
<section id="3.-Specify-input-parameters">
<h2>3. Specify input parameters<a class="headerlink" href="#3.-Specify-input-parameters" title="Permalink to this heading">¶</a></h2>
<section id="3.1.-System-specifi