Homec4science
Diffusion lammps (efficient_neuronet) Browse

lammps/doc/html/_sources/pair_beck.txt
caf9483a0a7cefficient_neuronet

Last Change
Raw File

pair_beck.txt
View Options

.. index:: pair_style beck
pair_style beck command
=======================
pair_style beck/gpu command
===========================
pair_style beck/omp command
===========================
Syntax
""""""
.. parsed-literal::
pair_style beck Rc
* Rc = cutoff for interactions (distance units)
Examples
""""""""
.. parsed-literal::
pair_style beck 8.0
pair_coeff * * 399.671876712 0.0000867636112694 0.675 4.390 0.0003746
pair_coeff 1 1 399.671876712 0.0000867636112694 0.675 4.390 0.0003746 6.0
Description
"""""""""""
Style *beck* computes interactions based on the potential by
:ref:`(Beck) <Beck>`, originally designed for simulation of Helium. It
includes truncation at a cutoff distance Rc.
.. image:: Eqs/pair_beck.jpg
:align: center
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.
* A (energy units)
* B (energy-distance^6 units)
* a (distance units)
* alpha (1/distance units)
* beta (1/distance^6 units)
* cutoff (distance units)
The last coefficient is optional. If not specified, the global cutoff
Rc is used.
----------
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, coeffiecients must be specified.
No default mixing rules are used.
This pair style does not support 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 does not support the :doc:`pair_modify <pair_modify>`
tail option for adding long-range tail corrections.
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 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
----------
.. _Beck:
**(Beck)** Beck, Molecular Physics, 14, 311 (1968).
.. _lws: http://lammps.sandia.gov
.. _ld: Manual.html
.. _lc: Section_commands.html#comm
c4science · Help