Hello,
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,
Koh
Lammps_error_report.pptx (329 KB)