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

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1

Hi,

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
NODMTYMDEF 20

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?

Thanks
Miguel

2

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

Steve

3

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