Hi,
On Nov 1, 2012, at 4:13 PM, Venkat Reddy venkat...@gmail.com wrote:
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?
This is normal, it just means that 24 PME nodes are optimal and thus no
*separate* PME nodes are needed.
Carsten
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
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Dr. Carsten Kutzner
Max Planck Institute for Biophysical Chemistry
Theoretical and Computational Biophysics
Am Fassberg 11, 37077 Goettingen, Germany
Tel. +49-551-2012313, Fax: +49-551-2012302
http://www.mpibpc.mpg.de/grubmueller/kutzner
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