61 lines
1.3 KiB
ReStructuredText
61 lines
1.3 KiB
ReStructuredText
.. index:: compute mesont
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compute mesont command
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======================
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Syntax
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""""""
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.. parsed-literal::
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compute ID group-ID mesont mode
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* ID, group-ID are documented in :doc:`compute <compute>` command
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* mesont = style name of the compute command
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* mode = one of estretch, ebend, etube (see details below)
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Examples
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""""""""
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.. parsed-literal::
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compute 1 all mesont estretch
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Description
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"""""""""""
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These computes define computations for the stretching (estretch), bending
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(ebend), and intertube (etube) per-node (atom) and total energies. The
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evaluated value is selected by a parameter passed to the compute: estretch,
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ebend, etube.
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Output info
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"""""""""""
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These computes calculate per-node (per-atom) vectors, which can be accessed by
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any command that uses per-atom values from a compute as input, and global
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scalars. See the :doc:`Howto output <Howto_output>` page for an overview of
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LAMMPS output options.
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The computed values are provided in energy :doc:`units <units>`.
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Restrictions
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""""""""""""
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These computes are part of the MESONT package. They are only enabled if
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LAMMPS is built with that package. See the :doc:`Build package <Build_package>`
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doc page for more info. In addition, :doc:`mesont pair_style <pair_style>`
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must be used.
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Related commands
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""""""""""""""""
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:doc:`dump custom <dump>`
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Default
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"""""""
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none
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