The problem about the hybrid BOP function

LAMMPS LAMMPS Beginners
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1

Hi,

I have tried to apply BOP function of GaAs in an indentation test simulation, but it cannot hybrid the BOP with other potential functions (for C and GaAs). The error message showed: “Pair style BOP is not compatible with hybrid pair styles”.

I just wandering that is anyone can give me some suggestions about the solution to this problem?

Many thanks for the help.

2

The error message is clear. So you either have to avoid using pair_style hybrid or need to use a different sub-style that is not bop.

3

Hi Alex,

Thanks for your reply. Is there any possible way to avoid using “pair_style hybrid” but I can still apply bop with other potential functions (like the hybrid function)?

Thank you

4

What features are available in LAMMPS is documented in the LAMMPS manual.

5

Many thanks for the information, I will check the manual again. Thank you.

6

Dear Alex,

I apologize for bringing up this question again, but I am still confused about how to apply the BOP potential function in MD simulation. As you mentioned earlier, the BOP potential function cannot be used with “pair_style hybrid”. However, I have come across several publications that have successfully applied this function in conjunction with other potential functions to simulate the contact situation during nanomachining processes.
However, after discussing with my colleagues at our university, we have not been able to find a clear solution to this issue. Therefore, I would greatly appreciate any further suggestions or insights you may have on this matter.
Thank you for your time and assistance. The reference for one of the publications I have come across is listed below:
Fan, P., Goel, S., Luo, X., Yan, Y., Geng, Y., & Wang, Y. (2021). An atomistic investigation on the wear of diamond during atomic force microscope tip-based nanomachining of gallium arsenide. Computational Materials Science , 187 , 110115.

Many thanks for your help, waiting for your reply.

Jack

7

The check was added to the BOP potential implementation in collaboration with one of its principal authors in June 2021. I would assume that the publications you have found were using simulations with an older version of LAMMPS where the check did not exist or the authors have modified the pair style to remove the check. That means that their results were likely tainted unless they implemented additional changes that cleanly resolve the problems and did not submit them for inclusion into LAMMPS.

I have nothing to add to my previous statements.

8

Hi Alex,

I appreciate your prompt response and suggestion regarding my question. I agree with your assessment of the situation, and I will contact the author of this publication, hopefully, I can get some helpful insights from them.

Thank you again for your time and assistance.

Jack