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