67 lines
1.5 KiB
Plaintext
67 lines
1.5 KiB
Plaintext
.. index:: compute bond
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compute bond 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 bond bstyle
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* ID, group-ID are documented in :doc:`compute <compute>` command
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* bond = style name of this compute command
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* bstyle = style name of a bond style that calculates additional values
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Examples
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""""""""
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.. parsed-literal::
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compute 1 all bond harmonic
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compute 2 all bond morse
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Description
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"""""""""""
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Define a computation that extracts additional values calculated by a
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bond style, sums them across processors, and makes them accessible for
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output or further processing by other commands. The group specified
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for this command is ignored.
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The specified *bstyle* must be a bond style used in your simulation
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either by itself or as a sub-style in a :doc:`bond_style hybrid <bond_hybrid>`
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command.
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This compute is useful when using :doc:`bond_style hybrid <bond_hybrid>`
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if you want to know the portion of the total energy contributed by one
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sub-style.
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**Output info:**
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This compute calculates a global scalar which is the contribution of
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the named bond style to the bond energy *ebond*.
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The scalar value calculated by this compute is "extensive" and will be
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in energy :doc:`units <units>`.
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Restrictions
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""""""""""""
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none
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Related commands
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""""""""""""""""
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:doc:`compute pe <compute_pe>`, :doc:`compute pair <compute_pair>`
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Default
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"""""""
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The default for *evalue* is *ebond*.
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.. _lws: http://lammps.sandia.gov
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.. _ld: Manual.html
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.. _lc: Section_commands.html#comm
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