Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F93265403
pair_lj96.html
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Wed, Nov 27, 11:28
Size
4 KB
Mime Type
text/html
Expires
Fri, Nov 29, 11:28 (1 d, 23 h)
Engine
blob
Format
Raw Data
Handle
22604228
Attached To
rLAMMPS lammps
pair_lj96.html
View Options
<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 lj96/cut command
</H3>
<H3>
pair_style lj96/cut/cuda command
</H3>
<H3>
pair_style lj96/cut/gpu command
</H3>
<H3>
pair_style lj96/cut/omp command
</H3>
<P><B>
Syntax:
</B>
</P>
<PRE>
pair_style lj96/cut cutoff
</PRE>
<UL><LI>
cutoff = global cutoff for lj96/cut interactions (distance units)
</UL>
<P><B>
Examples:
</B>
</P>
<PRE>
pair_style lj96/cut 2.5
pair_coeff * * 1.0 1.0 4.0
pair_coeff 1 1 1.0 1.0
</PRE>
<P><B>
Description:
</B>
</P>
<P>
The
<I>
lj96/cut
</I>
style compute a 9/6 Lennard-Jones potential, instead
of the standard 12/6 potential, given by
</P>
<CENTER><IMG
SRC =
"Eqs/pair_lj96.jpg"
>
</CENTER>
<P>
Rc is the cutoff.
</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>
The last coefficient is optional. If not specified, the global LJ
cutoff specified in the pair_style command is used.
</P>
<HR>
<P>
Styles with a
<I>
cuda
</I>
,
<I>
gpu
</I>
,
<I>
intel
</I>
,
<I>
kk
</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-INTEL,
KOKKOS, 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_7"
>
-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 for all of the lj/cut pair styles can be mixed.
The default mix value is
<I>
geometric
</I>
. See the "pair_modify" command
for details.
</P>
<P>
This pair style supports 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 supports the
<A
HREF =
"pair_modify.html"
>
pair_modify
</A>
tail
option for adding a long-range tail correction to the energy and
pressure of the pair interaction.
</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 supports the use of the
<I>
inner
</I>
,
<I>
middle
</I>
, and
<I>
outer
</I>
keywords of the
<A
HREF =
"run_style.html"
>
run_style respa
</A>
command, meaning the
pairwise forces can be partitioned by distance at different levels of
the rRESPA hierarchy. See the
<A
HREF =
"run_style.html"
>
run_style
</A>
command for
details.
</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>
Event Timeline
Log In to Comment