【How to use GPU to accelerate PME calculation?】

GROMACS version: 2021.4
GROMACS modification: No

Hi, I am new to gromacs and recently want to try out Martini3 force field.
Therefore, I perform some tutorials on the Martini and gromacs website.
I found that running on CPU takes times. The GPU on my computer is nvidia 1660ti which can provide better performance than my 4800h CPU. I also have my server running RTX3070 and AMD 5950X.
I use the command:
gmx mdrun -v -nt 0 -nb gpu -pme gpu -bonded gpu -update gpu -deffnm 3-run
Try to perform all the calculation on the GPU, but it did not work…
The error is: Feature not implemented:
Cannot compute PME interactions on a GPU, because PME GPU does not support
systems that do not use PME for electrostatics.

But if I switch back to:
gmx mdrun -v -nt 0 -nb gpu -pme cpu -deffnm 3-run
The calculation can be done on both CPU and GPU.

My question is how to make the best use of both hardware?
How can I decide how to split the work between GPU and CPU? And, what will be the command to do so?

Additionally, could you suggest a tutorial for me to learn on the format of .top, .itp, .mdp and the md simulation and analysis with gromacs?
Since I am new to MD, I would like to learn and understand the meaning of parameters set in the input files.
Thank you very much for your great work and support!


Unless you use PME for electrostatics, there isn’t much else you can do to speed things up. Presumably you’re using reaction-field for long-range electrostatics, which may be required by MARTINI but offhand I’m not a CG person so I can’t say for sure.

Lots of them at GROMACS Tutorials (the first one covers the super basics like this), as well as From Proteins to Perturbed Hamiltonians: A Suite of Tutorials for the GROMACS-2018 Molecular Simulation Package [Article v1.0] | Living Journal of Computational Molecular Science

Thank you very much for your reply.
I will try to use PME in mdp file and I will also consult with Martini community of how to speed up the performance.
Thank you for your suggestion on the tutorial. I will check them out.