LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Commands

### 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 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.

Related commands:

pair_style reax, pair_style reax/c, fix reax/c/species

Default: none