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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
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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. these terms is included in the pair virial, not the dihedral virial.
</P> </P>
<P>The KSpace contribution is calculated using the method in <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, <A HREF = "#Heyes">(Heyes)</A> for the Ewald method and by the methodology described
as specified by the <A HREF = "kspace_style.html">kspace_style pppm</A> command. in <A HREF = "#Sirk">(Sirk)</A> for PPPM. The choice of KSpace solver is specified
For PPPM, the calcluation requires 6 extra FFTs each timestep that 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 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 cost of the PPPM calculation if it is needed on a large fraction of
the simulation timesteps. the simulation timesteps.
@ -127,4 +128,8 @@ options.
<P><B>(Heyes)</B> Heyes, Phys Rev B 49, 755 (1994), <P><B>(Heyes)</B> Heyes, Phys Rev B 49, 755 (1994),
</P> </P>
<A NAME = "Sirk"></A>
<P><B>(Sirk)</B> Sirk, Brown, Moore, J Chem Phys, 138, 064505 (2013).
</P>
</HTML> </HTML>

10
doc/compute_stress_atom.txt
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@ -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. these terms is included in the pair virial, not the dihedral virial.
The KSpace contribution is calculated using the method in The KSpace contribution is calculated using the method in
"(Heyes)"_#Heyes for the Ewald method and a related method for PPPM, "(Heyes)"_#Heyes for the Ewald method and by the methodology described
as specified by the "kspace_style pppm"_kspace_style.html command. in "(Sirk)"_#Sirk for PPPM. The choice of KSpace solver is specified
For PPPM, the calcluation requires 6 extra FFTs each timestep that 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 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 cost of the PPPM calculation if it is needed on a large fraction of
the simulation timesteps. the simulation timesteps.
@ -122,3 +123,6 @@ The per-atom array values will be in pressure*volume
:link(Heyes) :link(Heyes)
[(Heyes)] Heyes, Phys Rev B 49, 755 (1994), [(Heyes)] Heyes, Phys Rev B 49, 755 (1994),
:link(Sirk)
[(Sirk)] Sirk, Brown, Moore, J Chem Phys, 138, 064505 (2013).