Gromacs performance on GPU

[hackettr]

I would suggest you switch to the v-rescale thermostat. Maybe playing with -nstlist could give you some slight improvements too.
Have a look at this thread:

Reducing "Wait GPU state copy" for single GPU runs

GROMACS version: 2020.2-dev-20200430-5e78835-unkown GROMACS modification: GROMACS | NVIDIA NGC I’m performing protein-bilayer simulations of ~360k atoms on a cluster running a docker image of gromacs 2020.2 from nvcr.io Since GPUs are my most limited resource I’m running on a single NVIDIA Quadro RTX 6000 GPU with 16 Intel(R) Xeon(R) Gold 6248 CPU @ 2.50GHz CPUs. My performance is currently ~30.7ns/d (timed here over 500ps) This is the command I’m using: ‘gmx mdrun -ntmpi 1 -ntomp 16 -nb g…