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pair_lj_cubic.txt
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.. index:: pair_style lj/cubic
pair_style lj/cubic command
===========================
pair_style lj/cubic/gpu command
===============================
pair_style lj/cubic/omp command
===============================
Syntax
""""""
.. parsed-literal::
pair_style lj/cubic
Examples
""""""""
.. parsed-literal::
pair_style lj/cubic
pair_coeff * * 1.0 0.8908987
Description
"""""""""""
The *lj/cubic* style computes a truncated LJ interaction potential
whose energy and force are continuous everywhere. Inside the
inflection point the interaction is identical to the standard 12/6
:doc:`Lennard-Jones <pair_lj>` potential. The LJ function outside the
inflection point is replaced with a cubic function of distance. The
energy, force, and second derivative are continuous at the inflection
point. The cubic coefficient A3 is chosen so that both energy and
force go to zero at the cutoff distance. Outside the cutoff distance
the energy and force are zero.
.. image:: Eqs/pair_lj_cubic.jpg
:align: center
The location of the inflection point rs is defined
by the LJ diameter, rs/sigma = (26/7)^1/6. The cutoff distance
is defined by rc/rs = 67/48 or rc/sigma = 1.737....
The analytic expression for the
the cubic coefficient
A3*rmin^3/epsilon = 27.93... is given in the paper by
Holian and Ravelo :ref:`(Holian) <Holian>`.
This potential is commonly used to study the shock mechanics of FCC
solids, as in Ravelo et al. :ref:`(Ravelo) <Ravelo>`.
The following coefficients must be defined for each pair of atom types
via the :doc:`pair_coeff <pair_coeff>` command as in the example 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)
Note that sigma is defined in the LJ formula as the zero-crossing
distance for the potential, not as the energy minimum, which is
located at rmin = 2^(1/6)*sigma. In the above example, sigma =
0.8908987, so rmin = 1.
----------
Styles with a *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 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.
The lj/cubic pair style does not support the
:doc:`pair_modify <pair_modify>` shift option,
since pair interaction is already smoothed to 0.0 at the
cutoff.
The :doc:`pair_modify <pair_modify>` table option is not relevant
for this pair style.
The lj/cubic pair style does not support the
:doc:`pair_modify <pair_modify>` tail option for adding long-range tail
corrections to energy and pressure, since there are no corrections for
a potential that goes to 0.0 at the cutoff.
The lj/cubic 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.
The lj/cubic pair style can only be used via the *pair*
keyword of the :doc:`run_style respa <run_style>` command. It does not
support the *inner*\ , *middle*\ , *outer* keywords.
----------
Restrictions
""""""""""""
none
Related commands
""""""""""""""""
:doc:`pair_coeff <pair_coeff>`
**Default:** none
----------
.. _Holian:
.. _Ravelo:
**(Holian)** Holian and Ravelo, Phys Rev B, 51, 11275 (1995).
**(Ravelo)** Ravelo, Holian, Germann and Lomdahl, Phys Rev B, 70, 014103 (2004).
.. _lws: http://lammps.sandia.gov
.. _ld: Manual.html
.. _lc: Section_commands.html#comm
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