pair_style reax

Dear users and developer
I tried to run a simulation with reax pair_style but stoped and printed out below message:
“Maximum nr. of off-diagonal Morse types exceeded”
how can i solve it?
Best regards.

Dear users and developer
I tried to run a simulation with reax pair_style but stoped and printed out
below message:
"Maximum nr. of off-diagonal Morse types exceeded"
how can i solve it?

use reax/c for starters. the fortran based reax is obsolete.

axel.

Ray or Aidan probably know what this error means - it is internal

to the ReaxFF lib.

Steve

This limit is set in lib/reax/reax_defs.h:

/* NODMTYMDEF = Max number of off-diagonal Morse types */
#define NODMTYMDEF 20

For normal ReaxFF parameterizations, this number does not exceed 10. So either you are using a special ReaxFF parameterization or the ffield.reax file is just messed up.

Aidan