[lammps-users] Different results using ReaxFF & AI-REBO potentials? (resend)

Hi (Apologies, this is a resend**) ,

The ReaxFF potential is reported to reproduce stable graphite, diamond and carbon nanotube structures and even the formation of carbon-nanotube-like species*. I'm seeing different results when I compare AI-REBO and ReaxFF calculations for a (10,0) carbon nanotube. The configuration is stable for AI-REBO but explodes under ReaxFF. My question is: Is there something wrong with my input script or configuration file?

My files can be downloaded at this link http://www.njolee.net/LAMMPS/ReaxFF-AI-REBO_test.zip. It contains the following files:

"in.script.txt" - Input script contains commented/un-commented Reax/AI-REBO sections
"1PristineCNT(ReaxFF | AI-REBO)" - Configuration files for Reax/AI-REBO
"out.script.txt(ReaxFF | AI-REBO)" - Output files from Reax/AI-REBO runs
Reax/AI-REBO potential files

Thanks for you help!

Nicholas J. Lee


**The UM Email Virus filter removed ReaxFF_AI_REBO test.zip__out.script.txt_AI_REBO because it
was found to be infected with the FILE FILTER= *.scr* virus or contains a prohibited file type.
All my files are text files, in ASCII format. I think the filenames containing the string "script" set off a false alarm.

I would find a paper that uses ReaxFF for this, verify you are using
the same params, and see if you can reproduce something in that
paper. If not contact the authors of the paper.