.. index:: compute bond

compute bond command
====================

Syntax
""""""

.. parsed-literal::

   compute ID group-ID bond bstyle

* ID, group-ID are documented in :doc:`compute <compute>` command
* bond = style name of this compute command
* bstyle = style name of a bond style that calculates additional values

Examples
""""""""

.. parsed-literal::

   compute 1 all bond harmonic
   compute 2 all bond morse

Description
"""""""""""

Define a computation that extracts additional values calculated by a
bond style, sums them across processors, and makes them accessible for
output or further processing by other commands.  The group specified
for this command is ignored.

The specified *bstyle* must be a bond style used in your simulation
either by itself or as a sub-style in a :doc:`bond_style hybrid <bond_hybrid>`
command.

This compute is useful when using :doc:`bond_style hybrid <bond_hybrid>`
if you want to know the portion of the total energy contributed by one
sub-style.

**Output info:**

This compute calculates a global scalar which is the contribution of
the named bond style to the bond energy *ebond*.

The scalar value calculated by this compute is "extensive" and will be
in energy :doc:`units <units>`.

Restrictions
""""""""""""
 none

Related commands
""""""""""""""""

:doc:`compute pe <compute_pe>`, :doc:`compute pair <compute_pair>`

Default
"""""""

The default for *evalue* is *ebond*.


.. _lws: http://lammps.sandia.gov
.. _ld: Manual.html
.. _lc: Section_commands.html#comm