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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14422 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-01-11 23:34:59 +00:00
parent e72cef0c3a
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doc/compute_chunk_atom.html
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@ -171,7 +171,7 @@ style = <em>bin/1d</em> or <em>bin/2d</em> or <em>bin/3d</em> or <em>bin/sphere<
</pre>
<ul class="simple">
<li>zero or more keyword/values pairs may be appended</li>
<li>keyword = <em>region</em> or <em>nchunk</em> or <em>static</em> or <em>compress</em> or <em>bound</em> or <em>discard</em> or <em>units</em></li>
<li>keyword = <em>region</em> or <em>nchunk</em> or <em>static</em> or <em>compress</em> or <em>bound</em> or <em>discard</em> or <em>pbc</em> or <em>units</em></li>
</ul>
<pre class="literal-block">
<em>region</em> value = region-ID
@ -198,6 +198,8 @@ style = <em>bin/1d</em> or <em>bin/2d</em> or <em>bin/3d</em> or <em>bin/sphere<
x/y/z = <em>x</em> or <em>y</em> or <em>z</em> to bound sptial bins in this dimension
lo = <em>lower</em> or coordinate value (distance units)
hi = <em>upper</em> or coordinate value (distance units)
<em>pbc</em> value = <em>no</em> or <em>yes</em>
yes = use periodic distance for bin/sphere and bin/cylinder styles
<em>units</em> value = <em>box</em> or <em>lattice</em> or <em>reduced</em>
</pre>
</div>
@ -616,6 +618,19 @@ value, which is assumed to be inside (or at least near) the simulation
box boundaries, though LAMMPS does not check for this. Note that
using the <em>bound</em> keyword typically reduces the total number of bins
and thus the number of chunks <em>Nchunk</em>.</p>
<p>The <em>pbc</em> keyword only applies to the <em>bin/sphere</em> and <em>bin/cylinder</em>
styles. If set to <em>yes</em>, the distance an atom is from the sphere
origin or cylinder axis is calculated in a minimum image sense with
respect to periodic dimensions, when determining which bin the atom is
in. I.e. if x is a periodic dimension and the distance between the
atom and the sphere center in the x dimension is greater than 0.5 *
simulation box length in x, then a box length is subtracted to give a
distance &lt; 0.5 * simulation box length. This allosws the sphere or
cylinder center to be near a box edge, and atoms on the other side of
the periodic box will still be close to the center point/axis. Note
that with a setting of <em>yes</em>, the outer sphere or cylinder radius must
also be &lt;= 0.5 * simulation box length in any periodic dimension
except for the cylinder axis dimension, or an error is generated.</p>
<p>The <em>units</em> keyword only applies to the <em>binning</em> styles; otherwise it
is ignored. For the <em>bin/1d</em>, <em>bin/2d</em>, <em>bin/3d</em> styles, it
determines the meaning of the distance units used for the bin sizes
@ -683,6 +698,7 @@ the restarted simulation begins.</p>
<li>discard = yes, for all styles except binning</li>
<li>discard = mixed, for binning styles</li>
<li>bound = lower and upper in all dimensions</li>
<li>pbc = no</li>
<li>units = lattice</li>
</ul>
</div>