Hi

My system I am trying to simulate has 600.000 atoms. I want to simulate for 1 us

I am using a supercomputer to run the simulation with tesla K80 GPUs. I am using 1 node and a total of 28 core but the performance is not good at all. only 10 ns/day

Core t (s) Wall t (s) (%) Time: 221835.265 7922.688 2800.0 2h12:02 (ns/day) (hour/ns) Performance: 10.905 2.201

I noticed this note in the log file

NOTE: GROMACS was configured without NVML support hence it can not exploit application clocks of the detected Tesla K80 GPU to improve performance. Recompile with the NVML library (compatible with the driver used) or set application clocks manually.

PME mesh takes 70% of the computation time according to the log file

What are the ways to optimize performance and speed up the simulation?

Thank you all