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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7802 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-02-16 15:49:48 +00:00
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18
doc/compute_stress_atom.html
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@ -75,11 +75,13 @@ other atoms in the simulation, not just with other atoms in the group.
pairwise interactions between 1-4 atoms. The virial contribution of
these terms is included in the pair virial, not the dihedral virial.
</P>
<P>The KSpace contribution to the per-atom stress requires 6 extra FFTs
each timestep that per-atom stress is calculated, if using the PPPM
solver via the <A HREF = "kspace_style.html">kspace_style pppm</A> command. Thus it
can significantly increase the cost of the PPPM calculation if it is
needed on a large fraction of the simulation timesteps.
<P>The KSpace contribution is calculated using the method in
<A HREF = "#Heyes">(Heyes)</A> for the Ewald method and a related method for PPPM,
as specified by the <A HREF = "kspace_style.html">kspace_style pppm</A> command.
For PPPM, the calcluation requires 6 extra FFTs each timestep that
per-atom stress is calculated. Thus it can significantly increase the
cost of the PPPM calculation if it is needed on a large fraction of
the simulation timesteps.
</P>
<P>Note that as defined in the formula, per-atom stress is the negative
of the per-atom pressure tensor. It is also really a stress*volume
@ -119,4 +121,10 @@ options.
</P>
<P><B>Default:</B> none
</P>
<HR>
<A NAME = "Heyes"></A>
<P><B>(Heyes)</B> Heyes, Phys Rev B 49, 755 (1994),
</P>
</HTML>