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<li>compute temp/deform/eff command</li>
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<div class="section" id="compute-temp-deform-eff-command">
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<span id="index-0"></span><h1>compute temp/deform/eff command<a class="headerlink" href="#compute-temp-deform-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 temp/deform/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>temp/deform/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 myTemp all temp/deform/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 temperature of a group of
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nuclei and electrons in the <a class="reference internal" href="pair_eff.html"><em>electron force field</em></a>
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model, after subtracting out a streaming velocity induced by the
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simulation box changing size and/or shape, for example in a
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non-equilibrium MD (NEMD) simulation. The size/shape change is
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induced by use of the <code class="xref doc docutils literal"><span class="pre">fix</span> <span class="pre">deform/eff</span></code> command. A
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compute of this style is created by the <a class="reference internal" href="fix_nvt_sllod_eff.html"><em>fix nvt/sllod/eff</em></a> command to compute the thermal
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temperature of atoms for thermostatting purposes. A compute of this
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style can also be used by any command that computes a temperature,
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e.g. <a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix npt/eff</em></a>,
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etc.</p>
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<p>The calculation performed by this compute is exactly like that
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described by the <a class="reference internal" href="compute_temp_deform.html"><em>compute temp/deform</em></a>
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command, except that the formula for the temperature includes the
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radial electron velocity contributions, as discussed by the <a class="reference internal" href="compute_temp_eff.html"><em>compute temp/eff</em></a> command. Note that only the
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translational degrees of freedom for each nuclei or electron are
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affected by the streaming velocity adjustment. The radial velocity
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component of the electrons is not affected.</p>
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<p><strong>Output info:</strong></p>
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<p>This compute calculates a global scalar (the temperature) and a global
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vector of length 6 (KE tensor), which can be accessed by indices 1-6.
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These values can be used by any command that uses global scalar or
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vector values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
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options.</p>
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<p>The scalar value calculated by this compute is “intensive”. The
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vector values are “extensive”.</p>
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<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><em>units</em></a>. The
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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="compute_temp_ramp.html"><em>compute temp/ramp</em></a>, <code class="xref doc docutils literal"><span class="pre">fix</span> <span class="pre">deform/eff</span></code>, <a class="reference internal" href="fix_nvt_sllod_eff.html"><em>fix nvt/sllod/eff</em></a></p>
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<p><strong>Default:</strong> none</p>
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