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pair_lj_cut_smooth.html
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rLAMMPS lammps
pair_lj_cut_smooth.html
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<HTML>
<CENTER><A
HREF =
"http://lammps.sandia.gov"
>
LAMMPS WWW Site
</A>
-
<A
HREF =
"Manual.html"
>
LAMMPS Documentation
</A>
-
<A
HREF =
"Section_commands.html#comm"
>
LAMMPS Commands
</A>
</CENTER>
<HR>
<H3>
pair_style lj/cut/smooth command
</H3>
<H3>
pair_style lj/cut/smooth/cuda command
</H3>
<H3>
pair_style lj/cut/smooth/omp command
</H3>
<P><B>
Syntax:
</B>
</P>
<PRE>
pair_style lj/cut/smooth Rc
</PRE>
<UL><LI>
Rc = cutoff for lj/cut/smooth interactions (distance units)
</UL>
<P><B>
Examples:
</B>
</P>
<PRE>
pair_style lj/cut/smooth 5.456108274435118
pair_coeff * * 0.7242785984051078 2.598146797350056
pair_coeff 1 1 20.0 1.3 9.0
</PRE>
<P><B>
Description:
</B>
</P>
<P>
Style
<I>
lj/cut/smooth
</I>
computes a LJ interaction that combines the standard
12/6 Lennard-Jones function and subtracts a linear term that includes a
cutoff distance Rc.
</P>
<CENTER><IMG
SRC =
"Eqs/pair_lj_cut_smooth.jpg"
>
</CENTER>
<P>
At the cutoff Rc, the energy and force (its 1st derivative) will be 0.0.
</P>
<P>
The following coefficients must be defined for each pair of atoms
types via the
<A
HREF =
"pair_coeff.html"
>
pair_coeff
</A>
command as in the examples
above, or in the data file or restart files read by the
<A
HREF =
"read_data.html"
>
read_data
</A>
or
<A
HREF =
"read_restart.html"
>
read_restart
</A>
commands, or by mixing as described below:
</P>
<UL><LI>
epsilon (energy units)
<LI>
sigma (distance units)
<LI>
cutoff (distance units)
</UL>
<P>
If not specified, the global value for Rc is used.
</P>
<HR>
<P>
Styles with a
<I>
cuda
</I>
,
<I>
gpu
</I>
,
<I>
omp
</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"
>
Section_accelerate
</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>
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the
<A
HREF =
"Section_start.html#start_3"
>
Making LAMMPS
</A>
section for more info.
</P>
<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#start_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"
>
Section_accelerate
</A>
of the manual for
more instructions on how to use the accelerated styles effectively.
</P>
<HR>
<P><B>
Mixing, shift, table, tail correction, restart, rRESPA info
</B>
:
</P>
<P>
For atom type pairs I,J and I != J, the epsilon and sigma coefficients and
cutoff distance can be mixed. The default mix value is geometric.
See the "pair_modify" command for details.
</P>
<P>
This pair style does not support the
<A
HREF =
"pair_modify.html"
>
pair_modify
</A>
shift
option for the energy of the pair interaction.
</P>
<P>
The
<A
HREF =
"pair_modify.html"
>
pair_modify
</A>
table option is not relevant
for this pair style.
</P>
<P>
This pair style does not support the
<A
HREF =
"pair_modify.html"
>
pair_modify
</A>
tail option for adding long-range tail corrections to energy and
pressure, since the energy of the pair interaction is smoothed to 0.0
at the cutoff.
</P>
<P>
This pair style writes its information to
<A
HREF =
"restart.html"
>
binary restart
files
</A>
, so pair_style and pair_coeff commands do not need
to be specified in an input script that reads a restart file.
</P>
<P>
This pair style can only be used via the
<I>
pair
</I>
keyword of the
<A
HREF =
"run_style.html"
>
run_style respa
</A>
command. It does not support the
<I>
inner
</I>
,
<I>
middle
</I>
,
<I>
outer
</I>
keywords.
</P>
<HR>
<P><B>
Restrictions:
</B>
none
</P>
<P><B>
Related commands:
</B>
</P>
<P><A
HREF =
"pair_coeff.html"
>
pair_coeff
</A>
</P>
<P><B>
Default:
</B>
none
</P>
</HTML>
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