forked from lijiext/lammps
48 lines
2.9 KiB
HTML
48 lines
2.9 KiB
HTML
<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
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<html><head><meta http-equiv="Content-Type" content="text/html;charset=iso-8859-1">
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<title>ATC: fix_modify AtC transfer thermal control</title>
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<link href="doxygen.css" rel="stylesheet" type="text/css">
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</head><body>
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<!-- Generated by Doxygen 1.3.9.1 -->
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<h1><a class="anchor" name="man_thermal_control">fix_modify AtC transfer thermal control</a></h1><h2><a class="anchor" name="syntax">
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syntax</a></h2>
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fix_modify AtC transfer thermal control <control_type> <optional args=""><br>
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<ul>
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<li>control_type (string) = none | rescale | hoover | flux<br>
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</li></ul>
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<p>
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fix_modify AtC transfer thermal control rescale <frequency><br>
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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></ul>
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<p>
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fix_modify AtC transfer thermal control hoover <br>
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<p>
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fix_modify AtC transfer thermal control flux <boundary_integration_type> <face_set_id(optional)><br>
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<ul>
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<li>boundary_integration_type (string) = faceset | interpolate<br>
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</li><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></ul>
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<h2><a class="anchor" name="examples">
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examples</a></h2>
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<code> fix_modify AtC transfer thermal control none </code> <br>
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<code> fix_modify AtC transfer thermal control rescale 10 </code> <br>
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<code> fix_modify AtC transfer thermal control hoover </code> <br>
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<code> fix_modify AtC transfer thermal control flux bndy_faces </code> <br>
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<h2><a class="anchor" name="description">
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description</a></h2>
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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. <h2><a class="anchor" name="restrictions">
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restrictions</a></h2>
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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 <h2><a class="anchor" name="related">
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related</a></h2>
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<h2><a class="anchor" name="default">
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default</a></h2>
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none<br>
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rescale frequency is 1<br>
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flux boundary_integration_type is interpolate <hr size="1"><address style="align: right;"><small>Generated on Mon Aug 17 09:35:16 2009 for ATC by
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<a href="http://www.doxygen.org/index.html">
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<img src="doxygen.png" alt="doxygen" align="middle" border="0"></a> 1.3.9.1 </small></address>
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</body>
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</html>
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