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Added kmax/ewald keyword 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10851 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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athomps 2013-10-03 22:19:51 +00:00
parent b62a5ab982
commit 19496d9756
2 changed files with 23 additions and 3 deletions
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12
doc/kspace_modify.html
View File

@ -17,7 +17,7 @@
</PRE>
<UL><LI>one or more keyword/value pairs may be listed
<LI>keyword = <I>mesh</I> or <I>order</I> or <I>order/disp</I> or <I>overlap</I> or <I>minorder</I> or <I>force</I> or <I>gewald</I> or <I>gewald/disp</I> or <I>slab</I> or (nozforce</I> or <I>compute</I> or <I>cutoff/adjust</I> or <I>diff</I>
<LI>keyword = <I>mesh</I> or <I>order</I> or <I>order/disp</I> or <I>overlap</I> or <I>minorder</I> or <I>force</I> or <I>gewald</I> or <I>gewald/disp</I> or <I>slab</I> or (nozforce</I> or <I>compute</I> or <I>cutoff/adjust</I> or <I>diff</I> or <I>kmax/ewald</I>
<PRE> <I>mesh</I> value = x y z
x,y,z = grid size in each dimension for long-range Coulombics
@ -43,6 +43,8 @@
<I>cutoff/adjust</I> value = <I>yes</I> or <I>no</I>
<I>fftbench</I> value = <I>yes</I> or <I>no</I>
<I>diff</I> value = <I>ad</I> or <I>ik</I> = 2 or 4 FFTs for PPPM in smoothed or non-smoothed mode
<I>kmax/ewald</I> value = kx ky kz
kx,ky,kz = number of Ewald sum kspace vectors in each dimension
</PRE>
</UL>
@ -219,6 +221,14 @@ the <I>ik</I> method. Currently, only the <I>ik</I> method (default) can be
used for a triclinic simulation cell with PPPM. The <I>ad</I> method is
always used for MSM.
</P>
<P>The <I>kmax/ewald</I> keyword sets the number of kspace vectors in
each dimension for kspace style <I>ewald</I>. The three values must
be positive integers. Values for kx,ky,kz of
0,0,0 unset the option. When this option is not
set, the Ewald sum scheme chooses its own kspace vectors,
consistent with the
user-specified accuracy and pairwise cutoff.
</P>
<P>IMPORTANT NOTE: Currently, not all PPPM styles support the <I>ad</I>
option. Support for those PPPM variants will be added later.
</P>

14
doc/kspace_modify.txt
View File

@ -13,7 +13,7 @@ kspace_modify command :h3
kspace_modify keyword value ... :pre
one or more keyword/value pairs may be listed :ulb,l
keyword = {mesh} or {order} or {order/disp} or {overlap} or {minorder} or {force} or {gewald} or {gewald/disp} or {slab} or (nozforce} or {compute} or {cutoff/adjust} or {diff} :l
keyword = {mesh} or {order} or {order/disp} or {overlap} or {minorder} or {force} or {gewald} or {gewald/disp} or {slab} or (nozforce} or {compute} or {cutoff/adjust} or {diff} or {kmax/ewald} :l
{mesh} value = x y z
x,y,z = grid size in each dimension for long-range Coulombics
{mesh/disp} value = x y z
@ -37,7 +37,9 @@ keyword = {mesh} or {order} or {order/disp} or {overlap} or {minorder} or {force
{compute} value = {yes} or {no}
{cutoff/adjust} value = {yes} or {no}
{fftbench} value = {yes} or {no}
{diff} value = {ad} or {ik} = 2 or 4 FFTs for PPPM in smoothed or non-smoothed mode :pre
{diff} value = {ad} or {ik} = 2 or 4 FFTs for PPPM in smoothed or non-smoothed mode
{kmax/ewald} value = kx ky kz
kx,ky,kz = number of Ewald sum kspace vectors in each dimension :pre
:ule
[Examples:]
@ -213,6 +215,14 @@ the {ik} method. Currently, only the {ik} method (default) can be
used for a triclinic simulation cell with PPPM. The {ad} method is
always used for MSM.
The {kmax/ewald} keyword sets the number of kspace vectors in
each dimension for kspace style {ewald}. The three values must
be positive integers. Values for kx,ky,kz of
0,0,0 unset the option. When this option is not
set, the Ewald sum scheme chooses its own kspace vectors,
consistent with the
user-specified accuracy and pairwise cutoff.
IMPORTANT NOTE: Currently, not all PPPM styles support the {ad}
option. Support for those PPPM variants will be added later.