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pair_lj96.txt
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.. index:: pair_style lj96/cut
pair_style lj96/cut command
===========================
pair_style lj96/cut/cuda command
================================
pair_style lj96/cut/gpu command
===============================
pair_style lj96/cut/omp command
===============================
Syntax
""""""
.. parsed-literal::
pair_style lj96/cut cutoff
* cutoff = global cutoff for lj96/cut interactions (distance units)
Examples
""""""""
.. parsed-literal::
pair_style lj96/cut 2.5
pair_coeff * * 1.0 1.0 4.0
pair_coeff 1 1 1.0 1.0
Description
"""""""""""
The *lj96/cut* style compute a 9/6 Lennard-Jones potential, instead
of the standard 12/6 potential, given by
.. image:: Eqs/pair_lj96.jpg
:align: center
Rc is the cutoff.
The following coefficients must be defined for each pair of atoms
types via the :doc:`pair_coeff <pair_coeff>` command as in the examples
above, or in the data file or restart files read by the
:doc:`read_data <read_data>` or :doc:`read_restart <read_restart>`
commands, or by mixing as described below:
* epsilon (energy units)
* sigma (distance units)
* cutoff (distance units)
The last coefficient is optional. If not specified, the global LJ
cutoff specified in the pair_style command is used.
----------
Styles with a *cuda*, *gpu*, *intel*, *kk*, *omp*, 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 :doc:`Section_accelerate <Section_accelerate>`
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, USER-INTEL,
KOKKOS, USER-OMP and OPT packages, respectively. They are only
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_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 :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
use the :doc:`suffix <suffix>` command in your input script.
See :doc:`Section_accelerate <Section_accelerate>` of the manual for
more instructions on how to use the accelerated styles effectively.
----------
**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 :doc:`pair_modify <pair_modify>` shift
option for the energy of the pair interaction.
The :doc:`pair_modify <pair_modify>` table option is not relevant
for this pair style.
This pair style supports the :doc:`pair_modify <pair_modify>` 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 :doc:`binary restart files <restart>`, 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 :doc:`run_style respa <run_style>` command, meaning the
pairwise forces can be partitioned by distance at different levels of
the rRESPA hierarchy. See the :doc:`run_style <run_style>` command for
details.
----------
Restrictions
""""""""""""
none
Related commands
""""""""""""""""
:doc:`pair_coeff <pair_coeff>`
**Default:** none
.. _lws: http://lammps.sandia.gov
.. _ld: Manual.html
.. _lc: Section_commands.html#comm
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