fix reax/bonds command — LAMMPS 15 May 2015 version documentation

# 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