qNEP in LAMMPS/GPUMD

GPUMD
1

Hello everyone,

I have recently developed a Machine learned interatomic potential including the BEC ( qNEP ) in GPUMD software and I want to perform GreenKubo calculations and many more different simulations under the application of electric field.

For a simple NEP model, we have NEP-CPU-LAMMPS interface but it mentions that qNEP cannot be used in that CPU-LAMMPS interface.

So I am not being able to use that potential in LAMMPS.

Is there anyone who have made it work in LAMMPS?

If not, I would like to get a simulation script in GPUMD itself to perform GK under application of electric field. Also a brief description of how the model.xyz file should be for this purpose.

Any help or assistance in this regards would be greatly appreciated.

Thank you!

2

I think there is no special operations for running GK with qNEP and under electric field. If you have experiences with GK, perhaps the only thing you need to do is to invoke add_efield in your GK run. Some one has questioned the validity of the heat current (virial) in this case (Possible inconsistency when using add_efield with NPT: field-induced forces are not included in the virial · Issue #1630 · brucefan1983/GPUMD), and I am not sure about it. This topic is not fully explored I think. So my suggestion is: Just give a try and see what happens.