fix reax/bonds command

fix reax/c/bonds command

Syntax

fix ID group-ID reax/bonds Nevery filename

ID, group-ID are documented in fix command
reax/bonds = style name of this fix command
Nevery = output interval in timesteps
filename = name of output file

Examples

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 pair_style reax or pair_style 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 fix reaxc/c/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 binary restart files. None of the fix_modify options are relevant to this fix. No global or per-atom quantities are stored by this fix for access by various output commands. No parameter of this fix can be used with the start/stop keywords of the run command. This fix is not invoked during energy minimization.

Restrictions

The fix reax/bonds command requires that the pair_style 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 pair_style 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 Making LAMMPS section for more info.