[lammps-users] Reax Error: STOP Too many bonds on atom. Increase MBONDDEF

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1

Hi, guys,
I just came across the ERROR below while using Reax potential:
'STOP Too many bonds on atom. Increase MBONDDEF'
What this mean and how should I avoid it? Cheers

2

This is an internal ReaxFF error - I'll let Aidan respond.

Steve

3

This is a problem that occurs in ReaxFF when the number of neighbors that an
atom has inside the bond cut-off exceeds the value specified by MBONDEF in
reax_defs.h. MBONDDEF is set to 20, which should be more than enough for any
"naturally-occurring" configuration. However, if you start out with an
unphysical configuration, the number of neighbors may exceed 20.

The solution is to specify a more realistic initial geometry. You could also
try increasing MBONDDEF, but this will greatly increase your memory
footprint.

Aidan