Using airebo potential


I am new student and new user on lammps. With reference to your work I thought you will help me with my problem.
I am trying to use airebo potential in 7 tube nano tube bundle for initial relaxation. But every time I am getting infinite potential and the atoms are not moving from their respective position as well. I do not know what I made wrong. I am attaching my script file along with this email please review it. At the end my motive is to have a van daar walls interaction between two atom type and bonding interaction between same atom type. I have attached the image file of my model also. where each color represents different tube and point represents carbon atom.

there are 7 tubes and each tube is represented with different atom type. If you need data file also please tell me.

your help will be valuable to me. Hope to hear you soon.


script 2.txt (1.2 KB)

The “run 2000” after the minimization doesn’t do anything because there are no fixes defined. Minimization is invoked via the “minimize” command not the “run” command.

Group “all” has both NVT and temp/rescale applied, which is a bad idea.

2000 steps are not meaningful at all. You need a much longer run.