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51 lines
2.4 KiB
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<title>ATC: fix_modify AtC fe_md_boundary</title>
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<h1><a class="anchor" id="man_fe_md_boundary">fix_modify AtC fe_md_boundary </a></h1><h2><a class="anchor" id="syntax">
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syntax</a></h2>
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<p>fix_modify AtC fe_md_boundary <faceset | interpolate | no_boundary> [args] </p>
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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 fe_md_boundary interpolate </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>Specifies different methods for computing fluxes between between the MD and FE integration regions. Faceset defines a faceset separating the MD and FE regions and uses finite element face quadrature to compute the flux. Interpolate uses a reconstruction scheme to approximate the flux, which is more robust but less accurate if the MD/FE boundary does correspond to a faceset. No boundary results in no fluxes between the systems being computed. </p>
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<h2><a class="anchor" id="restrictions">
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restrictions</a></h2>
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<p>If faceset is used, all the AtC non-boundary atoms must lie within and completely fill the domain enclosed by the faceset. </p>
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<h2><a class="anchor" id="related">
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related</a></h2>
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<p>see for how to specify the faceset name. </p>
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<h2><a class="anchor" id="default">
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default</a></h2>
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<p>Interpolate. </p>
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