GPU package using QUIP potential

Dear all,

I’m trying to use the GPU with a QUIP (GAP) potential. I know that the GPU package can’t use the Newton flag on, and that the QUIP potential demands Newton flag on. By saying that, I’m almost certain that I can’t use the GPU in this case. However, I need so bad to gain more computational power that I’m here to confirm that there’s really no way to make this works. Using the 29 Oct 2020 lammps version.

Best regards,

a) QUIP does not support GPU acceleration.
b) there is currently no clean way to work around the newton on/off issue when mixing GPU and non-GPU pair styles.

sorry for the bad news,