Hi,
I had a question about the bug fix related to the AIREBO potential few days ago. I was running LAMMPS under windows and the developers proposed to compile LAMMPS from the source, if I want to have the latest bug-fixes. I did so.
When I run LAMMPS this way, the logfile prints the date “10 Mar 2017”. But, I do not see any difference between the results of this version with Ubuntu and the previous one with windows executable (except the round-off errors).
1- I want to know if I have the latest version or I have to apply patches to get the mentioned bug-fixes regarding AIREBO.
2- If we assume that I have got the fixed potential, I see some discrepancies between the results of REBO, AIREBO, and AIREBO/MORSE potentials. I explain this by the following results for a short CNT:
REBO ----------------------------------> 3.426 | -7.236
AIREBO 3.0 1 1 ---------------------> 3.362 | -7.310
AIREBO 3.0 0 0 ---------------------> 3.372 | -7.632
AIREBO/MORSE 3.0 1 1 ---------> 3.415 | -6.904
AIREBO/MORSE 3.0 0 0 ---------> 3.426 | -7.236
The first column values show radius and the second ones are energy/atom of the CNT. As we see, the results for AIREBO/MORSE w/o LJ and torsion terms are the same as REBO, but, the AIREBO results are not. In fact, AIREBO and AIREBO/MORSE w/o these two terms must be similar.
Any comments are appreciated.