[lammps-users] Fatal when using REAX potential

It's being generated internally in the ReaxFF library. You
could grep for it there. I'll ask Aidan if he has any insight.

Steve

This is an error generated in the ReaxFF library:

[[email protected] lammps_svn]$ grep -i 'unknown bond' lib/reax/*.F
lib/reax/reax_connect.F: write (*,*)qa(i1),'-',qa(i2),'Fatal: Unknown
bond in molecule'
lib/reax/reax_connect.F: write (*,*)qa(i1),'-',qa(i2),'Fatal: Unknown
bond in molecule'

It indicates that you have specified a geometry containing a bond between a
pair of atoms for which bond parameters have not been specified. It is
difficult for me to predict why that might be, as I have never managed to do
such a thing.

Aidan