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

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

:line

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

[Syntax:]

fix ID group-ID reaxc/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/c/bonds 100 bonds.reaxc :pre

[Description:]

Write out the bond information computed by the ReaxFF potential specified
by "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.

:line

[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"_Howto_output.html.
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.

:line

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 "Speed"_Speed.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 "Build
package"_Build_package.html doc page 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"_Run_options.html when you invoke LAMMPS, or you can use the
"suffix"_suffix.html command in your input script.

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

:line

[Restrictions:]

The fix reax/c/bonds command requires that the "pair_style
reax/c"_pair_reaxc.html is invoked.  This fix is part of the
USER-REAXC package.  It is only enabled if LAMMPS was built with that
package.  See the "Build package"_Build_package.html doc page for more
info.

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

[Related commands:]

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

[Default:] none
