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doc/pair_class2.html
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@ -23,7 +23,7 @@
</P>
<PRE>pair_style style args
</PRE>
<UL><LI>style = <I>lj/class2</I> or <I>lj/class2/gpu</I> or <I>lj/class2/coul/cut</I> or <I>lj/class2/coul/long</I> or <I>lj/class2/coul/long/gpu</I>
<UL><LI>style = <I>lj/class2</I> or <I>lj/class2/coul/cut</I> or <I>lj/class2/coul/long</I>
<LI>args = list of arguments for a particular style
</UL>
<PRE> <I>lj/class2</I> args = cutoff
@ -38,7 +38,6 @@
<P><B>Examples:</B>
</P>
<PRE>pair_style lj/class2 10.0
pair_style lj/class2/gpu 10.0
pair_coeff * * 100.0 2.5
pair_coeff 1 2* 100.0 2.5 9.0
</PRE>
@ -49,7 +48,6 @@ pair_coeff 1 1 100.0 3.5 9.0
pair_coeff 1 1 100.0 3.5 9.0 9.0
</PRE>
<PRE>pair_style lj/class2/coul/long 10.0
pair_style lj/class2/coul/long/gpu 10.0
pair_style lj/class2/coul/long 10.0 8.0
pair_coeff * * 100.0 3.0
pair_coeff 1 1 100.0 3.5 9.0
@ -62,16 +60,10 @@ pair_coeff 1 1 100.0 3.5 9.0
</CENTER>
<P>Rc is the cutoff.
</P>
<P>Style <I>lj/class2/gpu</I> is a GPU-enabled version of style <I>lj/class2</I>.
See more details below.
</P>
<P>The <I>lj/class2/coul/cut</I> and <I>lj/class2/coul/long</I> styles add a
Coulombic term as described for the <A HREF = "pair_lj.html">lj/cut</A> pair
styles.
</P>
<P>Style <I>lj/class2/coul/long/gpu</I> is a GPU-enabled version of style
<I>lj/class2/coul/long</I>. See more details below.
</P>
<P>See <A HREF = "#Sun">(Sun)</A> for a description of the COMPASS class2 force field.
</P>
<P>The following coefficients must be defined for each pair of atoms
@ -110,18 +102,25 @@ cutoff distance.
</P>
<HR>
<P>The styles with a <I>gpu</I> suffix are identical to the corresponding
styles without the suffix, except that each processor off-loads its
pairwise calculations to a GPU. Depending on the hardware available
on your system this can provide a speed-up. See <A HREF = "doc/Section_accerate.html">this
section</A> of the manual for more details.
<P>Styles with a <I>cuda</I>, <I>gpu</I>, or <I>opt</I> suffix are functionally the same
as the corresponding style without the suffix. They have been
optimized to run faster, depending on your available hardware, as
discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
</P>
<P>Additional requirements in your input script to run the styles with a
<I>gpu</I> suffix are as follows:
<P>These accelerated styles are part of the "user-cuda", "gpu", and "opt"
packages respectively. They are only enabled if LAMMPS was built with
those packages. See the <A HREF = "Section_start.html#2_3">Making LAMMPS</A>
section for more info.
</P>
<P>The <A HREF = "newton.html">newton pair</A> setting must be <I>off</I> and the <A HREF = "fix_gpu.html">fix
gpu</A> command must be used. The fix controls the GPU
selection and initialization steps.
<P>You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the <A HREF = "Section_start.html#2_6">-suffix command-line
switch</A> when you invoke LAMMPS, or you can use
the <A HREF = "suffix.html">suffix</A> command in your input script.
</P>
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
instructions on how to use the accelerated styles effectively.
</P>
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
</P>
@ -155,11 +154,9 @@ support the <I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
</P>
<P><B>Restrictions:</B>
</P>
<P>All of these pair styles, except those ending in "gpu", are part of
the "class2" package. They are only enabled if LAMMPS was built with
that package. The styles with a <I>gpu</I> suffix 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>These styles are part of the "class2" 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><B>Related commands:</B>
</P>