Running CHGNet on multiple GPU's

[dundaryilmaz]

Hi,
Is it possible to run CHGNet on multiple GPUs? If possible could you refer an example?
Or, to simulate a large system where a RT3080 with 12gb ram gives a memory error is there a work around?

[bowen-bd]

Hi,

CHGNet parallel GPU inference currently can be supported through LAMMPS.
For the LAMMPS interface, please refer to:
#57
and
https://docs.lammps.org/Developer_parallel.html

We also recomment you to consider using larger memory GPU or decrease your system size if possible