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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9454 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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pscrozi 2013-02-12 17:24:57 +00:00
parent 817ed05528
commit ab6e341dd9
2 changed files with 14 additions and 2 deletions
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8
doc/kspace_modify.html
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@ -41,6 +41,7 @@
<I>nozforce</I> turns off kspace forces in the z direction
<I>compute</I> value = <I>yes</I> or <I>no</I>
<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
</PRE>
@ -191,6 +192,11 @@ grid that minimizes cost using an estimate given by
<A HREF = "#Hardy">(Hardy)</A>. Note that this cost estimate is not exact, somewhat
experimental, and still may not yield the optimal parameters.
</P>
<P>The <I>fftbench</I> keyword applies only to PPPM. It is on by default. If
this option is turned off, LAMMPS will not take the time at the end
of a run to give FFT benchmark timings, and will finish a few seconds
faster than it would if this option were on.
</P>
<P>The <I>diff</I> keyword specifies the differentiation scheme used by the
PPPM method to compute forces on particles given electrostatic
potentials on the PPPM mesh. The <I>ik</I> approach is the default for
@ -221,7 +227,7 @@ option. Support for those PPPM variants will be added later.
<P>The option defaults are mesh = mesh/disp = 0 0 0, order = order/disp =
5 (PPPM), order = 8 (MSM), minorder = 2, overlap = yes, force = -1.0,
gewald = gewald/disp = 0.0, slab = 1.0, compute = yes, cutoff/adjust =
yes (MSM), and diff = ik (PPPM).
yes (MSM), fftbench = yes (PPPM), and diff = ik (PPPM).
</P>
<HR>

8
doc/kspace_modify.txt
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@ -36,6 +36,7 @@ keyword = {mesh} or {order} or {order/disp} or {overlap} or {minorder} or {force
{nozforce} turns off kspace forces in the z direction
{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
:ule
@ -185,6 +186,11 @@ grid that minimizes cost using an estimate given by
"(Hardy)"_#Hardy. Note that this cost estimate is not exact, somewhat
experimental, and still may not yield the optimal parameters.
The {fftbench} keyword applies only to PPPM. It is on by default. If
this option is turned off, LAMMPS will not take the time at the end
of a run to give FFT benchmark timings, and will finish a few seconds
faster than it would if this option were on.
The {diff} keyword specifies the differentiation scheme used by the
PPPM method to compute forces on particles given electrostatic
potentials on the PPPM mesh. The {ik} approach is the default for
@ -215,7 +221,7 @@ option. Support for those PPPM variants will be added later.
The option defaults are mesh = mesh/disp = 0 0 0, order = order/disp =
5 (PPPM), order = 8 (MSM), minorder = 2, overlap = yes, force = -1.0,
gewald = gewald/disp = 0.0, slab = 1.0, compute = yes, cutoff/adjust =
yes (MSM), and diff = ik (PPPM).
yes (MSM), fftbench = yes (PPPM), and diff = ik (PPPM).
:line