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<title>compute ke/atom/eff command — LAMMPS 15 May 2015 version documentation</title>
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<li>compute ke/atom/eff command</li>
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<div class="section" id="compute-ke-atom-eff-command">
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<span id="index-0"></span><h1>compute ke/atom/eff command<a class="headerlink" href="#compute-ke-atom-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/atom/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/atom/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/atom/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 per-atom translational
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(nuclei and electrons) and radial kinetic energy (electron only) in a
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group. The particles are assumed to be nuclei and electrons modeled
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with the <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, where m
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corresponds to the corresponding nuclear mass, and the kinetic energy
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for each electron is computed as 1/2 (me v^2 + 3/4 me s^2), where me
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and v correspond to the mass and translational velocity of each
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electron, and s to its radial velocity, 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” plus electronic “radial” kinetic energy,
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calculated by the simple formula above. For thermodynamic output, the
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<em>ke</em> keyword infers kinetic energy from the temperature of the system
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with 1/2 Kb T of energy for each (nuclear-only) degree of freedom in
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eFF.</p>
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<div class="admonition warning">
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<p class="first admonition-title">Warning</p>
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<p class="last">The temperature in eFF should be monitored via the
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<a class="reference internal" href="compute_temp_eff.html"><em>compute temp/eff</em></a> command, which can be printed
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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>
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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>The value of the kinetic energy will be 0.0 for atoms (nuclei or
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electrons) not in the specified compute group.</p>
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<p><strong>Output info:</strong></p>
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<p>This compute calculates a scalar quantity for each atom, which can be
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accessed by any command that uses per-atom computes as input. See
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<a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of
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LAMMPS output options.</p>
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<p>The per-atom vector values 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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</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="dump.html"><em>dump custom</em></a></p>
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<p><strong>Default:</strong> none</p>
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