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fix_reax_bonds.txt
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.. index:: fix reax/bonds
fix reax/bonds command
======================
fix reax/c/bonds command
========================
Syntax
""""""
.. parsed-literal::
fix ID group-ID reax/bonds Nevery filename
* ID, group-ID are documented in :doc:`fix <fix>` command
* reax/bonds = style name of this fix command
* Nevery = output interval in timesteps
* filename = name of output file
Examples
""""""""
.. parsed-literal::
fix 1 all reax/bonds 100 bonds.tatb
fix 1 all reax/c/bonds 100 bonds.reaxc
Description
"""""""""""
Write out the bond information computed by the ReaxFF potential
specified by :doc:`pair_style reax <pair_reax>` or :doc:`pair_style reax/c <pair_reax_c>` in the exact same format as the original
stand-alone ReaxFF code of Adri van Duin. The bond information is
written to *filename* on timesteps that are multiples of *Nevery*,
including timestep 0. For time-averaged chemical species analysis,
please see the :doc:`fix species <fix_species>` command.
The format of the output file should be self-explantory.
----------
Restart, fix_modify, output, run start/stop, minimize info
""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
No information about this fix is written to :doc:`binary restart files <restart>`. None of the :doc:`fix_modify <fix_modify>` options
are relevant to this fix. No global or per-atom quantities are stored
by this fix for access by various :ref:`output commands <howto_15>`. No parameter of this fix can
be used with the *start/stop* keywords of the :doc:`run <run>` command.
This fix is not invoked during :doc:`energy minimization <minimize>`.
Restrictions
""""""""""""
The fix reax/bonds command requires that the :doc:`pair_style reax <pair_reax>` be invoked. This fix is part of the REAX
package. It is only enabled if LAMMPS was built with that package,
which also requires the REAX library be built and linked with LAMMPS.
The fix reax/c/bonds command requires that the :doc:`pair_style reax/c <pair_reax_c>` be invoked. This fix is part of the
USER-REAXC package. It is only enabled if LAMMPS was built with that
package. See the :ref:`Making LAMMPS <start_3>` section
for more info.
Related commands
""""""""""""""""
:doc:`pair_style reax <pair_reax>`, :doc:`pair_style reax/c <pair_reax_c>`, :doc:`fix reax/c/species <fix_reaxc_species>`
**Default:** none
.. _lws: http://lammps.sandia.gov
.. _ld: Manual.html
.. _lc: Section_commands.html#comm
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