[lammps-users] reax: Maximum nr. of off-diagonal Morse types exceeded


i’m running a calculation with a ReaxFF. The calculations stops and prints out the message:

Maximum nr. of off-diagonal Morse types exceeded

In looking at the source, it looks like the message comes due to the fact that this variable:

NODMTYMDEF = Max number of off-diagonal Morse types

has a dimension that is smaller than the required value for carrying on the calculation.

Does this mean one need to re-define the value for NODMTYMDEF and recompile lammps?


I'll let Aidan answer this one - at a minimum you would
need to recompile the library if you make that change.


Yes, that is correct. But, you should probably ask yourself why you have
more than twenty, since the standard ffield.reax only has 8.