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<title>compute ke/eff command — LAMMPS 15 May 2015 version documentation</title>
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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>compute ke/eff command</li>
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<div class="section" id="compute-ke-eff-command">
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<span id="index-0"></span><h1>compute ke/eff command<a class="headerlink" href="#compute-ke-eff-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>compute ID group-ID ke/eff
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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="compute.html"><em>compute</em></a> command</li>
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<li>ke/eff = style name of this compute command</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>compute 1 all ke/eff
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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>Define a computation that calculates the kinetic energy of motion of a
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group of eFF particles (nuclei and electrons), as modeled with the
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<a class="reference internal" href="pair_eff.html"><em>electronic force field</em></a>.</p>
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<p>The kinetic energy for each nucleus is computed as 1/2 m v^2 and the
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kinetic energy for each electron is computed as 1/2(me v^2 + 3/4 me
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s^2), where m corresponds to the nuclear mass, me to the electron
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mass, v to the translational velocity of each particle, and s to the
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radial velocity of the electron, respectively.</p>
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<p>There is a subtle difference between the quantity calculated by this
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compute and the kinetic energy calculated by the <em>ke</em> or <em>etotal</em>
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keyword used in thermodynamic output, as specified by the
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<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command. For this compute, kinetic
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energy is “translational” and “radial” (only for electrons) kinetic
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energy, calculated by the simple formula above. For thermodynamic
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output, the <em>ke</em> keyword infers kinetic energy from the temperature of
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the system with 1/2 Kb T of energy for each degree of freedom. For
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the eFF temperature computation via the <a class="reference internal" href="compute_temp_eff.html"><em>compute temp_eff</em></a> command, these are the same. But
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different computes that calculate temperature can subtract out
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different non-thermal components of velocity and/or include other
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degrees of freedom.</p>
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<p>IMPRORTANT NOTE: The temperature in eFF models should be monitored via
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the <a class="reference internal" href="compute_temp_eff.html"><em>compute temp/eff</em></a> command, which can be
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printed with thermodynamic output by using the
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<a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a> command, as shown in the following
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example:</p>
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<div class="highlight-python"><div class="highlight"><pre>compute effTemp all temp/eff
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thermo_style custom step etotal pe ke temp press
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thermo_modify temp effTemp
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</pre></div>
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</div>
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<p>See <a class="reference internal" href="compute_temp_eff.html"><em>compute temp/eff</em></a>.</p>
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<p><strong>Output info:</strong></p>
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<p>This compute calculates a global scalar (the KE). This value can be
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used by any command that uses a global scalar value from a compute as
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input. See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an
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overview of LAMMPS output options.</p>
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<p>The scalar value calculated by this compute is “extensive”. The
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scalar value will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</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>This compute is part of the USER-EFF 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><strong>Related commands:</strong> none</p>
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<p><strong>Default:</strong> none</p>
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