"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/c/bonds command :h3

[Syntax:]

fix ID group-ID reax/c/bonds Nevery Nrepeat Nfreq filename :pre

ID, group-ID are documented in "fix"_fix.html command
reax/c/bonds = style name of this command
Nevery = output interval in timesteps
Nrepeat = # of times to use input values for calculating averages
Nfreq = calculate averages every this many timesteps
filename = name of output file :ul

[Examples:]

fix 1 all reax/c/bonds 10 10 100 bonds.reaxc :pre

[Description:]

Write out the bond information computed by the ReaxFF potential
specified by "pair_style reax/c"_pair_reax_c.html.  Bond order values
are averaged and the bond information is written to {filename} on
timesteps that are multiples of {Nfreq}, including timestep 0.

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The {Nevery}, {Nrepeat}, and {Nfreq} arguments specify on what
timesteps the input values will be used in order to contribute to the
average.  The final averaged quantities are generated on timesteps
that are a multiple of {Nfreq}.  The average is over {Nrepeat}
quantities, computed in the preceding portion of the simulation every
{Nevery} timesteps.  {Nfreq} must be a multiple of {Nevery} and
{Nevery} must be non-zero even if {Nrepeat} is 1.  Also, the timesteps
contributing to the average value cannot overlap, i.e. Nfreq >
(Nrepeat-1)*Nevery is required.

For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
timesteps 90,92,94,96,98,100 will be used to compute the final average
on timestep 100.  Similarly for timesteps 190,192,194,196,198,200 on
timestep 200, etc.

The format of the output file should be self-explanatory.  When using
the same force field file with "pair_style reax"_pair_reax.html and
"pair_style reax/c"_pair_reax_c.html, the following commands generate
the same bond information:

fix 1 all reax/bonds {N} bonds.reax
fix 1 all reax/c/bonds 1 1 {N} bonds.reaxc :pre

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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.

[Restrictions:]

The fix reax/c/bonds requires that the "pair_style
reax/c"_pair_reax_c.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.

[Related commands:]

"pair_style reax/c"_pair_reax_c.html, "fix
reax/bonds"_fix_reax_bonds.html

[Default:] none
