On Tue, 24 Apr 2012 15:42:15 +0200 Albert <[email protected]> wrote:
> hello: > > I am running a 60,000 atom system with 128 core in a blue gene > cluster. and it is only 1ns/day.... here is the script I used for You don't give any information what exact system that is (L/P/Q?), if you run single or double precision and what force field you are using. But for a similar sized system using a united atom force field in single precision we find about 4 ns/day on a BlueGene/P (see our benchmarking reports on http://www.stfc.ac.uk/CSE/randd/cbg/Benchmark/25241.aspx). I would expect a run with the CHARMM 27 force field in double precision to be roughly 3 times slower. We found scaling to 128 cores to be reasonably good. Also, check our report for problems when compiling with higher optimisation. Hannes. -- Scanned by iCritical. -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
