"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c

:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)

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fix reax/bonds command :h3
fix reax/c/bonds command :h3
fix reax/c/bonds/kk command :h3

[Syntax:]

fix ID group-ID reax/bonds Nevery filename :pre

ID, group-ID are documented in "fix"_fix.html command
reax/bonds = style name of this fix command
Nevery = output interval in timesteps
filename = name of output file :ul

[Examples:]

fix 1 all reax/bonds 100 bonds.tatb
fix 1 all reax/c/bonds 100 bonds.reaxc :pre

[Description:]

Write out the bond information computed by the ReaxFF potential
specified by "pair_style reax"_pair_reax.html or "pair_style
reax/c"_pair_reaxc.html 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 "fix reaxc/c/species"_fix_reaxc_species.html command.

The specified group-ID is ignored by this fix.

The format of the output file should be reasonably self-explanatory.
The meaning of the column header abbreviations is as follows:

id = atom id
type = atom type
nb = number of bonds
id_1 = atom id of first bond
id_nb = atom id of Nth bond
mol = molecule id
bo_1 = bond order of first bond
bo_nb = bond order of Nth bond
abo = atom bond order (sum of all bonds)
nlp = number of lone pairs
q = atomic charge :ul

If the filename ends with ".gz", the output file is written in gzipped
format.  A gzipped dump file will be about 3x smaller than the text
version, but will also take longer to write.

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[Restart, fix_modify, output, run start/stop, minimize info:]

No information about this fix is written to "binary restart
files"_restart.html.  None of the "fix_modify"_fix_modify.html options
are relevant to this fix.  No global or per-atom quantities are stored
by this fix for access by various "output
commands"_Section_howto.html#howto_15.  No parameter of this fix can
be used with the {start/stop} keywords of the "run"_run.html command.
This fix is not invoked during "energy minimization"_minimize.html.

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Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
functionally the same as the corresponding style without the suffix.
They have been optimized to run faster, depending on your available
hardware, as discussed in "Section_accelerate"_Section_accelerate.html
of the manual.  The accelerated styles take the same arguments and
should produce the same results, except for round-off and precision
issues.

These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
USER-OMP and OPT packages, respectively.  They are only enabled if
LAMMPS was built with those packages.  See the "Making
LAMMPS"_Section_start.html#start_3 section for more info.

You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the "-suffix command-line
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
use the "suffix"_suffix.html command in your input script.

See "Section_accelerate"_Section_accelerate.html of the manual for
more instructions on how to use the accelerated styles effectively.

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[Restrictions:]

The fix reax/bonds command requires that the "pair_style
reax"_pair_reax.html 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 "pair_style
reax/c"_pair_reaxc.html be invoked.  This fix is part of the
USER-REAXC package.  It is only enabled if LAMMPS was built with that
package.  See the "Making LAMMPS"_Section_start.html#start_3 section
for more info.

To write gzipped bond files, you must compile LAMMPS with the
-DLAMMPS_GZIP option.

[Related commands:]

"pair_style reax"_pair_reax.html, "pair_style
reax/c"_pair_reaxc.html, "fix reax/c/species"_fix_reaxc_species.html

[Default:] none
