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Adding in a new slab option for Jeremy Templeton. Invoked by "kspace_modify slab nozforce", which runs slab mode with no long-range z forces. 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8465 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
pscrozi 2012-07-03 17:29:51 +00:00
parent 4a0601f875
commit 5a6c205b6f
2 changed files with 10 additions and 4 deletions
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7
doc/kspace_modify.html
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@ -26,9 +26,10 @@
<I>force</I> value = accuracy (force units)
<I>gewald</I> value = rinv (1/distance units)
rinv = PPPM G-ewald parameter
<I>slab</I> value = volfactor
<I>slab</I> value = volfactor or <I>nozforce</I>
volfactor = ratio of the total extended volume used in the
2d approximation compared with the volume of the simulation domain
<I>nozforce</I> turns off kspace forces in the z direction
<I>compute</I> value = <I>yes</I> or <I>no</I>
<I>diff</I> value = <I>ik</I> or <I>ad</I>
</PRE>
@ -102,7 +103,9 @@ value is inefficient; a smaller value introduces unwanted slab-slab
interactions. The use of fixed boundaries in z means that the user
must prevent particle migration beyond the initial z-bounds, typically
by providing a wall-style fix. The methodology behind the <I>slab</I>
option is explained in the paper by <A HREF = "#Yeh">(Yeh)</A>.
option is explained in the paper by <A HREF = "#Yeh">(Yeh)</A>. An alternative
slab option can be invoked with the <I>nozforce</I> keyword in lieu of the
volfactor. This turns off all kspace forces in the z direction.
</P>
<P>The <I>compute</I> keyword allows Kspace computations to be turned off,
even though a <A HREF = "kspace_style.html">kspace_style</A> is defined. This is

7
doc/kspace_modify.txt
View File

@ -21,9 +21,10 @@ keyword = {mesh} or {order} or {gewald} or {slab} or {compute} or {diff} :l
{force} value = accuracy (force units)
{gewald} value = rinv (1/distance units)
rinv = PPPM G-ewald parameter
{slab} value = volfactor
{slab} value = volfactor or {nozforce}
volfactor = ratio of the total extended volume used in the
2d approximation compared with the volume of the simulation domain
{nozforce} turns off kspace forces in the z direction
{compute} value = {yes} or {no}
{diff} value = {ik} or {ad} :pre
:ule
@ -96,7 +97,9 @@ value is inefficient; a smaller value introduces unwanted slab-slab
interactions. The use of fixed boundaries in z means that the user
must prevent particle migration beyond the initial z-bounds, typically
by providing a wall-style fix. The methodology behind the {slab}
option is explained in the paper by "(Yeh)"_#Yeh.
option is explained in the paper by "(Yeh)"_#Yeh. An alternative
slab option can be invoked with the {nozforce} keyword in lieu of the
volfactor. This turns off all kspace forces in the z direction.
The {compute} keyword allows Kspace computations to be turned off,
even though a "kspace_style"_kspace_style.html is defined. This is