[gmx-users] Gromacs benchmarking results
David van der Spoel
spoel at xray.bmc.uu.se
Mon Oct 11 12:29:11 CEST 2010
On 2010-10-11 12.20, Mark Abraham wrote:
> g_tune_pme in 4.5.2 is your friend here. Otherwise, stay at 48 or below,
And try it with 4.5! Much better performance.
> ----- Original Message -----
> From: vivek sharma <viveksharma.iitb at gmail.com>
> Date: Monday, October 11, 2010 21:10
> Subject: [gmx-users] Gromacs benchmarking results
> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> > Hi all,
> > I have some gromacs benchmarking results to share.
> > I have tried the lysozyme example distributed in the benchmarking
> > suite "gmxbench-3.0.tar.gz". I have used the case provided in d.lzm/
> > with pme.mdp parameter file.
> > Following is the performance (in ns/day) I got with gromacs-
> > 4.0.5 on
> > my cluster with different number of processors. I have tried different
> > npme for each run and reporting here the best one.
> > #processors
> > #npme Performance ( ns/day)
> > 1 2.898
> > 24 8 44.698
> > 48 16 75.262
> > 72 24 86.835
> > 84 20 102.249
> > 96 16 97.079
> > 120 40 97.738
> > 144 64 93.204
> > 156 76 89.534
> > I am looking for some more benchmarks on the same example set, to
> > compare these results. Please, share if somebody has tried it.
> > Expecting some helpful comments and suggestions to improve the
> > performance further.
> > Thanks,
> > Vivek Sharma
> > --
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David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
spoel at xray.bmc.uu.se http://folding.bmc.uu.se
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