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77 lines
3.5 KiB
HTML
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<title>ATC: fix_modify AtC control thermal</title>
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<h1><a class="anchor" id="man_control_thermal">fix_modify AtC control thermal </a></h1><h2><a class="anchor" id="syntax">
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syntax</a></h2>
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<p>fix_modify AtC control thermal <control_type> <optional_args></p>
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<ul>
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<li>control_type (string) = none | rescale | hoover | flux<br/>
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</li>
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</ul>
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<p>fix_modify AtC control thermal rescale <frequency> <br/>
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</p>
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<ul>
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<li>frequency (int) = time step frequency for applying velocity rescaling <br/>
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</li>
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</ul>
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<p>fix_modify AtC control thermal hoover <br/>
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</p>
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<p>fix_modify AtC control thermal flux <boundary_integration_type(optional)> <face_set_id(optional)><br/>
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</p>
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<ul>
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<li>boundary_integration_type (string) = faceset | interpolate<br/>
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</li>
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<li>face_set_id (string), optional = id of boundary face set, if not specified (or not possible when the atomic domain does not line up with mesh boundaries) defaults to an atomic-quadrature approximate evaulation, does not work with interpolate<br/>
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</li>
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</ul>
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<h2><a class="anchor" id="examples">
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examples</a></h2>
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<p><code> fix_modify AtC control thermal none </code> <br/>
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<code> fix_modify AtC control thermal rescale 10 </code> <br/>
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<code> fix_modify AtC control thermal hoover </code> <br/>
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<code> fix_modify AtC control thermal flux </code> <br/>
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<code> fix_modify AtC control thermal flux faceset bndy_faces </code> <br/>
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</p>
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<h2><a class="anchor" id="description">
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description</a></h2>
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<p>Sets the energy exchange mechansim from the finite elements to the atoms, managed through a control algorithm. Rescale computes a scale factor for each atom to match the finite element temperature. Hoover is a Gaussian least-constraint isokinetic thermostat enforces that the nodal restricted atomic temperature matches the finite element temperature. Flux is a similar mode, but rather adds energy to the atoms based on conservation of energy. Hoover and flux allows the prescription of sources or fixed temperatures on the atoms. </p>
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<h2><a class="anchor" id="restrictions">
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restrictions</a></h2>
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<p>only for be used with specific transfers : thermal (rescale, hoover, flux), two_temperature (flux) <br/>
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rescale not valid with time filtering activated </p>
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<h2><a class="anchor" id="related">
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related</a></h2>
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<h2><a class="anchor" id="default">
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default</a></h2>
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<p>none<br/>
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rescale frequency is 1<br/>
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flux boundary_integration_type is interpolate </p>
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<hr size="1"/><address style="text-align: right;"><small>Generated on 21 Aug 2013 for ATC by
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<img class="footer" src="doxygen.png" alt="doxygen"/></a> 1.6.1 </small></address>
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