[gmx-users] load problem

[Stephen Chan]

Hello all,

I'm running an NPT MD on 4 nodes and each contains 28 cores. I notice 
the performance is quite low:
vol 0.20! imb F  4% pme/F 0.17 step 7800, remaining wall clock time:   191 s

I tried a couple of numbers for -npme (12, 28, 32, 40). None of these 
improves the situation.

I also added 'optimize-fft = yes' in the mdp file and rerun without 
-npme option. The problem persists.

I wonder if anyone could offer some help.

Regards,

Stephen