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47 lines
3.2 KiB
HTML
47 lines
3.2 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 fields</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_hardy_fields">fix_modify AtC transfer fields</a></h1><h2><a class="anchor" name="syntax">
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syntax</a></h2>
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fix_modify AtC transfer fields <all | none> <br>
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fix_modify AtC transfer fields <add | delete> <list_of_fields> <br>
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<ul>
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<li>all | none (keyword) = output all or no fields <br>
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</li><li>add | delete (keyword) = add or delete the listed output fields <br>
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</li><li>fields (keyword) = <br>
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density : mass per unit volume <br>
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displacement : displacement vector <br>
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momentum : momentum per unit volume <br>
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velocity : defined by momentum divided by density <br>
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projected_velocity : simple kernel estimation of atomic velocities <br>
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temperature : temperature derived from the relative atomic kinetic energy (as done by Hardy) <br>
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kinetic_temperature : temperature derived from the full kinetic energy <br>
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energy : total energy (potential + kinetic) per unit volume <br>
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number_density : simple kernel estimation of number of atoms per unit volume <br>
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stress : Cauchy stress tensor for eulerian analysis (atom_element_map), or 1st Piola-Kirchhoff stress tensor for lagrangian analysis <br>
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transformed_stress : 1st Piola-Kirchhoff stress tensor for eulerian analysis (atom_element_map), or Cauchy stress tensor for lagrangian analysis <br>
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heat_flux : spatial heat flux vector for eulerian, or referential heat flux vector for lagrangian <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 fields add velocity temperature </code> <h2><a class="anchor" name="description">
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description</a></h2>
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Allows modification of the fields calculated and output by the Hardy transfer class. The commands are cumulative, e.g.<br>
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<code> fix_modify AtC transfer fields none </code> <br>
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followed by <br>
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<code> fix_modify AtC transfer fields add velocity temperature </code> <br>
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will only output the velocity and temperature fields. <h2><a class="anchor" name="restrictions">
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restrictions</a></h2>
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Must be used with the hardy AtC transfer, see <a class="el" href="man_fix_atc.html">fix atc command</a>. Currently, the stress and heat flux formulas are only correct for central force potentials, e.g. Lennard-Jones and EAM but not Stillinger-Weber. <h2><a class="anchor" name="related">
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related</a></h2>
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See <a class="el" href="man_hardy_gradients.html">fix_modify AtC transfer gradients</a> , <a class="el" href="man_hardy_rates.html">fix_modify AtC transfer rates</a> and <a class="el" href="man_hardy_computes.html">fix_modify AtC transfer computes</a> <h2><a class="anchor" name="default">
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default</a></h2>
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All fields are output by default <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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