lammps/doc/pair_lj96.txt

"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c

:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)

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pair_style lj96/cut command :h3
pair_style lj96/cut/cuda command :h3
pair_style lj96/cut/gpu command :h3

[Syntax:]

pair_style lj96/cut cutoff :pre

cutoff = global cutoff for lj96/cut interactions (distance units) :ul

[Examples:]

pair_style lj96/cut 2.5
pair_coeff * * 1.0 1.0 4.0
pair_coeff 1 1 1.0 1.0 :pre

[Description:]

The {lj96/cut} style compute a 9/6 Lennard-Jones potential, instead
of the standard 12/6 potential, given by

:c,image(Eqs/pair_lj96.jpg)

Rc is the cutoff.

The following coefficients must be defined for each pair of atoms
types via the "pair_coeff"_pair_coeff.html command as in the examples
above, or in the data file or restart files read by the
"read_data"_read_data.html or "read_restart"_read_restart.html
commands, or by mixing as described below:

epsilon (energy units)
sigma (distance units)
cutoff (distance units) :ul

The last coefficient is optional.  If not specified, the global LJ
cutoff specified in the pair_style command is used.

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Styles with a {cuda}, {gpu}, or {opt} 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 "this section"_Section_accelerate.html of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.

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 "Making LAMMPS"_Section_start.html#2_3
section for more info.

You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the "-suffix command-line
switch"_Section_start.html#2_6 when you invoke LAMMPS, or you can use
the "suffix"_suffix.html command in your input script.

See "this section"_Section_accelerate.html of the manual for more
instructions on how to use the accelerated styles effectively.

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[Mixing, shift, table, tail correction, restart, rRESPA info]:

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 {geometric}.  See the "pair_modify" command
for details.

This pair style supports the "pair_modify"_pair_modify.html shift
option for the energy of the pair interaction.

The "pair_modify"_pair_modify.html table option is not relevant
for this pair style.

This pair style supports the "pair_modify"_pair_modify.html tail
option for adding a long-range tail correction to the energy and
pressure of the pair interaction.

This pair style writes its information to "binary restart
files"_restart.html, so pair_style and pair_coeff commands do not need
to be specified in an input script that reads a restart file.

This pair style supports the use of the {inner}, {middle}, and {outer}
keywords of the "run_style respa"_run_style.html command, meaning the
pairwise forces can be partitioned by distance at different levels of
the rRESPA hierarchy.  See the "run_style"_run_style.html command for
details.

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[Restrictions:] none

[Related commands:]

"pair_coeff"_pair_coeff.html

[Default:] none