[gmx-users] Regarding g_tune_pme optimization

[Venkat Reddy]

Dear all Gromacs users,

I have *two *questions:

1) I have been doing my simulation on a computer having 24
     processors. I issued *g_tune_pme -s *.tpr ........ -launch *command to
directly launch my *mdrun *with the optimized settings. At the end of
optimization, g_tune_pme has given -npme as *'0'*. My doubt is, how could
it be possible to get best performance without dedicated PME nodes?

2) What could be the optimum value for *-rcom *to get the best performance
on a super cluster (*i.e., 256 nodes*)?

Thanks in advance


With Best Wishes
Venkat Reddy Chirasani
PhD student
Laboratory of Computational Biophysics
Department of Biotechnology
IIT Madras
Chennai
INDIA-600036