Using Lennard‑Jones and Tersoff Potentials Together in GPUMD

[Donghua-un]

Hello, DEAR GPUMD user

I hope you’re doing well. I’ve reviewed the GPUMD manual and examples, but I’m still unclear on how to combine a Lennard‑Jones (LJ) potential for nonbonded interactions with a Tersoff potential for bonded interactions in a hexagonal boron nitride/graphene bilayer system.
Specifically:

My system consists of an h‑BN/graphene bilayer.
I would like to use Tersoff for all in‑layer (bonded) interactions and LJ for the interlayer (nonbonded) interactions.
I prepared the LJ parameter file following the manual’s instructions, but when I run GPUMD I receive an error stating that LJ potentials can only be used with NEP.
Could you please advise on how to configure GPUMD to use LJ for nonbonded interactions alongside Tersoff for bonded interactions? Any example input sections or pointers to the correct syntax would be greatly appreciated.

Thank you very much for your help.

Best regards,
ABID

[brucefan1983]

This is not supported by the latest version. I suggest you have a look at the NEP-ILP potential:

https://gpumd.org/potentials/nep_ilp.html

[Donghua-un]

Noted, Professor, thank you very much for your prompt reply. I am following the methodology outlined in the following paper, in which they employ the Lennard‑Jones potential for interlayer interactions.

Phonon Thermal Transport across Multilayer Graphene/Hexagonal Boron Nitride van der Waals Heterostructures

[brucefan1983]

If you really need that, you need to use GPUMD-v3.3.1. But I suggest you try the new method, which is more accurate.

[Donghua-un]

noted professor, I will try the new method thank you so much dear professor for your valuable help and time.
best regard,
ABID