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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6051 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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2011-05-02 15:01:49 +00:00
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37
doc/kspace_style.html
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@ -15,7 +15,7 @@
</P>
<PRE>kspace_style style value
</PRE>
<UL><LI>style = <I>none</I> or <I>ewald</I> or <I>pppm</I> or <I>pppm/tip4p</I> or <I>ewald/n</I>
<UL><LI>style = <I>none</I> or <I>ewald</I> or <I>pppm</I> or <I>pppm/tip4p</I> or <I>ewald/n</I> or <I>pppm/gpu/single</I> or <I>pppm/gpu/double</I>
<PRE> <I>none</I> value = none
<I>ewald</I> value = precision
@ -25,6 +25,10 @@
<I>pppm/tip4p</I> value = precision
precision = desired accuracy
<I>ewald/n</I> value = precision
precision = desired accuracy
<I>pppm/gpu/single</I> value = precision
precision = desired accuracy
<I>pppm/gpu/double</I> value = precision
precision = desired accuracy
</PRE>
@ -72,6 +76,11 @@ long-range potentials.
<P>Currently, only the <I>ewald/n</I> style can be used with non-orthogonal
(triclinic symmetry) simulation boxes.
</P>
<P>The <I>pppm/gpu/single</I> and <I>pppm/gpu/double</I> styles are GPU-enabled
version of <I>pppm</I>. See more details below.
</P>
<HR>
<P>When a kspace style is used, a pair style that includes the
short-range correction to the pairwise Coulombic or other 1/r^N forces
must also be selected. For Coulombic interactions, these styles are
@ -88,6 +97,27 @@ of K-space vectors for style <I>ewald</I> or the FFT grid size for style
<P>See the <A HREF = "kspace_modify.html">kspace_modify</A> command for additional
options of the K-space solvers that can be set.
</P>
<HR>
<P>The <I>pppm/gpu/single</I> style performs single precision
charge assignment and force interpolation calculations on the GPU.
The <I>pppm/gpu/double</I> style performs the mesh calculations on the GPU
in double precision. FFT solves are calculated on the CPU in both
cases. If either <I>pppm/gpu/single</I> or <I>pppm/gpu/double</I> are used with
a GPU-enabled pair style, part of the PPPM calculation can be performed
concurrently on the GPU while other calculations for non-bonded and
bonded force calculation are performed on the CPU.
</P>
<P>More details about GPU settings and various possible hardware
configurations are in <A HREF = "Section_start.html#2_8">this section</A> of the
manual.
</P>
<P>Additional requirements in your input script to run with GPU-enabled
PPPM styles are as follows:
</P>
<P><A HREF = "fix_gpu.html">fix gpu</A> must be used. The fix controls
the essential GPU selection and initialization steps.
</P>
<P><B>Restrictions:</B>
</P>
<P>A simulation must be 3d and periodic in all dimensions to use an Ewald
@ -103,6 +133,11 @@ LAMMPS</A> section for more info.
enabled if LAMMPS was built with that package. See the <A HREF = "Section_start.html#2_3">Making
LAMMPS</A> section for more info.
</P>
<P>The <I>pppm/gpu/single</I> and <I>pppm/gpu/double</I> styles are part of the
"gpu" package. They are only enabled if LAMMPS was built with that
package. See the <A HREF = "Section_start.html#2_3">Making LAMMPS</A> section for
more info.
</P>
<P>When using a long-range pairwise TIP4P potential, you must use kspace
style <I>pppm/tip4p</I> and vice versa.
</P>