Update docs: bond_harmonic_shift

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Richard Berger
2019-11-16 19:36:17 -05:00
parent 41c0d69050
commit fed5d07aa7
4 changed files with 17 additions and 105 deletions

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\documentclass[12pt]{article}
\begin{document}
$$
E = \frac{Umin}{(r_0-r_c)^2} \left[ (r-r_0)^2-(r_c-r_0)^2 \right]
$$
\end{document}

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.. index:: bond\_style harmonic/shift
.. index:: bond_style harmonic/shift
bond\_style harmonic/shift command
==================================
bond_style harmonic/shift command
=================================
bond\_style harmonic/shift/omp command
======================================
bond_style harmonic/shift/omp command
=====================================
Syntax
""""""
.. parsed-literal::
.. code-block:: LAMMPS
bond_style harmonic/shift
@ -18,7 +18,7 @@ Examples
""""""""
.. parsed-literal::
.. code-block:: LAMMPS
bond_style harmonic/shift
bond_coeff 5 10.0 0.5 1.0
@ -29,23 +29,25 @@ Description
The *harmonic/shift* bond style is a shifted harmonic bond that uses
the potential
.. image:: Eqs/bond_harmonic_shift.jpg
:align: center
.. math::
where r0 is the equilibrium bond distance, and rc the critical distance.
The potential is -Umin at r0 and zero at rc. The spring constant is
k = Umin / [ 2 (r0-rc)\^2].
E = \frac{U_{\text{min}}}{(r_0-r_c)^2} \left[ (r-r_0)^2-(r_c-r_0)^2 \right]
where :math:`r_0` is the equilibrium bond distance, and :math:`r_c` the critical distance.
The potential is :math:`-U_{\text{min}}` at :math:`r0` and zero at :math:`r_c`. The spring constant is
:math:`k = U_{\text{min}} / [ 2 (r_0-r_c)^2]`.
The following coefficients must be defined for each bond type via the
:doc:`bond\_coeff <bond_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:
* Umin (energy)
* :math:`U_{\text{min}}` (energy)
* r0 (distance)
* :math:`r_0` (distance)
* rc (distance)
* :math:`r_c` (distance)
----------
@ -88,8 +90,3 @@ Related commands
:doc:`bond\_harmonic <bond_harmonic>`
**Default:** none
.. _lws: http://lammps.sandia.gov
.. _ld: Manual.html
.. _lc: Commands_all.html

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"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Commands_all.html)
:line
bond_style harmonic/shift command :h3
bond_style harmonic/shift/omp command :h3
[Syntax:]
bond_style harmonic/shift :pre
[Examples:]
bond_style harmonic/shift
bond_coeff 5 10.0 0.5 1.0 :pre
[Description:]
The {harmonic/shift} bond style is a shifted harmonic bond that uses
the potential
:c,image(Eqs/bond_harmonic_shift.jpg)
where r0 is the equilibrium bond distance, and rc the critical distance.
The potential is -Umin at r0 and zero at rc. The spring constant is
k = Umin / \[ 2 (r0-rc)^2\].
The following coefficients must be defined for each bond type via the
"bond_coeff"_bond_coeff.html command as in the example above, or in
the data file or restart files read by the "read_data"_read_data.html
or "read_restart"_read_restart.html commands:
Umin (energy) :ul
r0 (distance) :ul
rc (distance) :ul
:line
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 on the "Speed packages"_Speed_packages.html doc
page. 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 "Build
package"_Build_package.html doc page 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"_Run_options.html when you invoke LAMMPS, or you can use the
"suffix"_suffix.html command in your input script.
See the "Speed packages"_Speed_packages.html doc page for more
instructions on how to use the accelerated styles effectively.
:line
[Restrictions:]
This bond style can only be used if LAMMPS was built with the
USER-MISC package. See the "Build package"_Build_package.html doc
page for more info.
[Related commands:]
"bond_coeff"_bond_coeff.html, "delete_bonds"_delete_bonds.html,
"bond_harmonic"_bond_harmonic.html
[Default:] none