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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11372 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2014-01-29 15:19:21 +00:00
parent 7f81b2f2ff
commit 13335a703f
4 changed files with 34 additions and 1 deletions
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4
doc/fix_ave_spatial.html
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@ -249,6 +249,10 @@ count of atoms in the bin. The printed value for the bin is
Total-quantity / Total-count. In other words it is an average over
the entire <I>Nfreq</I> timescale.
</P>
<P>As described above, if the <I>region</I> keyword is used, the atom must be
in both the group and the specified geometric <A HREF = "region.html">region</A> in
order to contribute to bin averages.
</P>
<P>For a <I>sample</I> setting, the bin quantity is summed over atoms for only
a single sample, as is the count, and a "average sample value" is
computed, i.e. Sample-quantity / Sample-count. The printed value for

4
doc/fix_ave_spatial.txt
View File

@ -234,6 +234,10 @@ count of atoms in the bin. The printed value for the bin is
Total-quantity / Total-count. In other words it is an average over
the entire {Nfreq} timescale.
As described above, if the {region} keyword is used, the atom must be
in both the group and the specified geometric "region"_region.html in
order to contribute to bin averages.
For a {sample} setting, the bin quantity is summed over atoms for only
a single sample, as is the count, and a "average sample value" is
computed, i.e. Sample-quantity / Sample-count. The printed value for

14
doc/fix_box_relax.html
View File

@ -122,6 +122,20 @@ the large volume of communication needed to acquire ghost atoms around
a processor's irregular-shaped sub-domain. For extreme values of
tilt, LAMMPS may also lose atoms and generate an error.
</P>
<P>IMPORTANT NOTE: Performing a minimization with this fix is not a
mathematically well-defined minimization problem. This is because the
objective function being minimized changes if the box size/shape
changes. In practice this means the minimizer can get "stuck" before
you have reached the desired tolerance. The solution to this is to
restart the minmizer from the new adjusted box size/shape, since that
creates a new objective function valid for the new box size/shape.
Repeat as necessary until the box size/shape has reached its new
equilibrium.
</P>
<HR>
<HR>
<HR>
<P>The <I>couple</I> keyword allows two or three of the diagonal components of

13
doc/fix_box_relax.txt
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@ -28,7 +28,6 @@ keyword = {iso} or {aniso} or {tri} or {x} or {y} or {z} or {xy} or {yz} or {xz}
{fixedpoint} values = x y z
x,y,z = perform relaxation dilation/contraction around this point (distance units) :pre
:ule
[Examples:]
@ -118,6 +117,18 @@ the large volume of communication needed to acquire ghost atoms around
a processor's irregular-shaped sub-domain. For extreme values of
tilt, LAMMPS may also lose atoms and generate an error.
IMPORTANT NOTE: Performing a minimization with this fix is not a
mathematically well-defined minimization problem. This is because the
objective function being minimized changes if the box size/shape
changes. In practice this means the minimizer can get "stuck" before
you have reached the desired tolerance. The solution to this is to
restart the minmizer from the new adjusted box size/shape, since that
creates a new objective function valid for the new box size/shape.
Repeat as necessary until the box size/shape has reached its new
equilibrium.
:line
:line
:line
The {couple} keyword allows two or three of the diagonal components of