From: Massimiliano Porrini (M.Porrini_at_ed.ac.uk)
Date: Wed May 04 2011 - 11:45:09 CDT
Dear Axel and Nicholas,
Thank you very much for your useful replies.
I tried with a slightly bigger system (36,230 atoms) and I could
see the expected performances.
Therefore, apparently, it was just matter of the size of the system.
All the best,
2011/5/3 Nicholas M Glykos <glykos_at_mbg.duth.gr>:
> Hi Massimiliano,
>> with a total number of atoms equal to 14038.
> With hardware much inferior to yours (an i7 + GTX295), we observe²
> significant improvement (for the CUDA-enabled runs) only for systems
> containing more than ~20K atoms.
> ² http://norma.mbg.duth.gr/index.php?id=about:benchmarks:namdv27cuda
> Dr Nicholas M. Glykos, Department of Molecular Biology
> and Genetics, Democritus University of Thrace, University Campus,
> Dragana, 68100 Alexandroupolis, Greece, Tel/Fax (office) +302551030620,
> Ext.77620, Tel (lab) +302551030615, http://utopia.duth.gr/~glykos/
-- Dr Massimiliano Porrini P. E. Barran Research Group Institute for Condensed Matter and Complex Systems School of Physics & Astronomy The University of Edinburgh James Clerk Maxwell Building The King's Buildings Mayfield Road Edinburgh EH9 3JZ Tel +44-(0)131-650-5229 E-mails : M.Porrini_at_ed.ac.uk mozz76_at_gmail.com maxp_at_iesl.forth.gr
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