[gmx-developers] max cpu scale-up

andrea spitaleri spitaleri.andrea at hsr.it
Fri Sep 19 16:57:43 CEST 2008

Hi there,
I am using the latest cvs on hector cluster (http://www.hector.ac.uk/) and normally I set the 
simulation to 64 cpus and -dd 4 4 4. This gives to me a good performance for a simulation with ca. 
200,000 atoms (6ns/day with dt=2fs).
How many cpus the new gromacs may scale-up? do you have any optimised parameters? Do you think that 
128 cpus can perform better in speed?

thanks in advance



Andrea Spitaleri PhD
Dulbecco Telethon Institute
c/o DIBIT Scientific Institute
Biomolecular NMR, 1B4
Via Olgettina 58
20132 Milano (Italy)
Tel: 0039-0226434348/5622/3497/4922
Fax: 0039-0226434153

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