About Eover in ReaxFF with atom species which have its mass > 21 g / mol


I am reporting what I found and asking for your opinion.

As I am making a potential field fitting code, I found that reax in lammps code has an exception

with atom heavier than 21 g/mol. when it calculates Eover module.

I made a graph to see the result from this exception in another code that I wrote, and conclude that

it is not possible to get the energy of state as it is supposed to be from the fitting process with this exception.

I managed the condition in the PPT file which is attached to this email.

Let me know your opinion whether this is a bug or if there is any purpose to ignore this energy term for > 21g/mol cases.

Best regards,


Lammps_error_report.pptx (329 KB)