GPUs usage with cutoff-scheme = group

User discussions
1

GROMACS version: 2018
GROMACS modification: NA

Hi!

I am using a custom tabulated potential and a cutoff-scheme = group. Since I am using this option as the cutoff-scheme, it doesn’t allow me to use more GPUs in my simulation.

Is there a way to speed up my simulation using cutoff-scheme = group?

I can’t use cutoff-scheme = Verlet because I need to use the tabulated potential.

Thanks!

2

No, unfortunately this is not possible.

We still plan to add back the tabulated potentials, and then also support GPUs, but we need to find the resources for that.

3

got it! perfect! thank you hess!