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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9484 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2013-02-14 16:24:40 +00:00
parent d0cfa228b0
commit 90934f2b39
2 changed files with 15 additions and 6 deletions
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11
doc/compute_stress_atom.html
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@ -76,9 +76,10 @@ 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 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
<A HREF = "#Heyes">(Heyes)</A> for the Ewald method and by the methodology described
in <A HREF = "#Sirk">(Sirk)</A> for PPPM. The choice of KSpace solver is specified
by the <A HREF = "kspace_style.html">kspace_style pppm</A> command. Note that 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.
@ -127,4 +128,8 @@ options.
<P><B>(Heyes)</B> Heyes, Phys Rev B 49, 755 (1994),
</P>
<A NAME = "Sirk"></A>
<P><B>(Sirk)</B> Sirk, Brown, Moore, J Chem Phys, 138, 064505 (2013).
</P>
</HTML>

10
doc/compute_stress_atom.txt
View File

@ -73,9 +73,10 @@ pairwise interactions between 1-4 atoms. The virial contribution of
these terms is included in the pair virial, not the dihedral virial.
The KSpace contribution is calculated using the method in
"(Heyes)"_#Heyes for the Ewald method and a related method for PPPM,
as specified by the "kspace_style pppm"_kspace_style.html command.
For PPPM, the calcluation requires 6 extra FFTs each timestep that
"(Heyes)"_#Heyes for the Ewald method and by the methodology described
in "(Sirk)"_#Sirk for PPPM. The choice of KSpace solver is specified
by the "kspace_style pppm"_kspace_style.html command. Note that 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.
@ -122,3 +123,6 @@ The per-atom array values will be in pressure*volume
:link(Heyes)
[(Heyes)] Heyes, Phys Rev B 49, 755 (1994),
:link(Sirk)
[(Sirk)] Sirk, Brown, Moore, J Chem Phys, 138, 064505 (2013).