103 lines
2.8 KiB
ReStructuredText
103 lines
2.8 KiB
ReStructuredText
.. index:: improper\_style cossq
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improper\_style cossq command
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=============================
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improper\_style cossq/omp command
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=================================
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Syntax
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""""""
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.. parsed-literal::
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improper_style cossq
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Examples
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""""""""
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.. parsed-literal::
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improper_style cossq
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improper_coeff 1 4.0 0.0
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Description
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"""""""""""
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The *cossq* improper style uses the potential
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.. image:: Eqs/improper_cossq.jpg
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:align: center
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where x is the improper angle, x0 is its equilibrium value, and K is a
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prefactor.
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If the 4 atoms in an improper quadruplet (listed in the data file read
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by the :doc:`read\_data <read_data>` command) are ordered I,J,K,L then X
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is the angle between the plane of I,J,K and the plane of J,K,L.
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Alternatively, you can think of atoms J,K,L as being in a plane, and
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atom I above the plane, and X as a measure of how far out-of-plane I
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is with respect to the other 3 atoms.
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Note that defining 4 atoms to interact in this way, does not mean that
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bonds necessarily exist between I-J, J-K, or K-L, as they would in a
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linear dihedral. Normally, the bonds I-J, I-K, I-L would exist for an
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improper to be defined between the 4 atoms.
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The following coefficients must be defined for each improper type via
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the :doc:`improper\_coeff <improper_coeff>` command as in the example
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above, or in the data file or restart files read by the
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:doc:`read\_data <read_data>` or :doc:`read\_restart <read_restart>`
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commands:
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* K (energy)
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* X0 (degrees)
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----------
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Styles with a *gpu*\ , *intel*\ , *kk*\ , *omp*\ , or *opt* suffix are
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functionally the same as the corresponding style without the suffix.
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They have been optimized to run faster, depending on your available
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hardware, as discussed on the :doc:`Speed packages <Speed_packages>` doc
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page. The accelerated styles take the same arguments and should
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produce the same results, except for round-off and precision issues.
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These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
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USER-OMP and OPT packages, respectively. They are only enabled if
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LAMMPS was built with those packages. See the :doc:`Build package <Build_package>` doc page for more info.
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You can specify the accelerated styles explicitly in your input script
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by including their suffix, or you can use the :doc:`-suffix command-line switch <Run_options>` when you invoke LAMMPS, or you can use the
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:doc:`suffix <suffix>` command in your input script.
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See the :doc:`Speed packages <Speed_packages>` doc page for more
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instructions on how to use the accelerated styles effectively.
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----------
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Restrictions
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""""""""""""
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This improper style can only be used if LAMMPS was built with the
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USER-MISC package. See the :doc:`Build package <Build_package>` doc
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page for more info.
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Related commands
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""""""""""""""""
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:doc:`improper\_coeff <improper_coeff>`
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**Default:** none
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.. _lws: http://lammps.sandia.gov
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.. _ld: Manual.html
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.. _lc: Commands_all.html
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