reaxff error

Hi,

I am trying to simulate water model according to “J. Phys. Chem. B 2017, 121, 6021−6032”. But, I am not able to understand the error. First, it gives some warning as:

WARNING: trying to allocate 0 elements for array sbp. returning NULL.
WARNING: trying to allocate 0 elements for array tbp. returning NULL.
WARNING: trying to allocate 0 elements for array thbp. returning NULL.
WARNING: trying to allocate 0 elements for array hbp. returning NULL.
WARNING: trying to allocate 0 elements for array fbp. returning NULL.
WARNING: trying to allocate 0 elements for array tor_flag. returning NULL.

and then it says:

ERROR: Non-existent ReaxFF type (…/pair_reaxc.cpp:330).

Why is it saying Non-existent ReaxFF type while parameter file is present at same directory with parameters from the same paper?

Please help me to sort out this problem.

Regards,

It means your “pair_coeff” had elements not found in the ReaxFF parameter file. From the warnings, it seems your parameter file wasn’t readable.

Ray