[lammps-users] Question about REAX(Too many torsion angles)

Hi, Steve,

I remember that you mention this error information is caused by bad geometry, but if I would like to keep my configuration, how to solve this problem then. Thanks.


Your question is unclear to me. It appears to me that you haven’t offered enough information for us to try to help you.

Aidan: do you have hints for this user about the “REAX(Too many torsion angles)” error message?


Hi Paul, thanks.

Yes, initially, there is some error information of ‘Too many torsion angles’ when using REAX, since my system is a little bit large and the geometry does not look fine.

I have solved the problem by using parallel version of Lammps.


Essentially, your system contains more torsion angles than will fit in the
memory that was statically allocated at compile time. You can solve this by:

-Running a smaller geometry
-Running on more processors
-Increasing NTOMAXEF in reax_defs.h:
    #define NTOMAXDEF 65000
-Check for a mistake in how your system was set up