[gmx-users] Gromacs 4 Scaling Benchmarks...

vivek sharma viveksharma.iitb at gmail.com
Tue Nov 11 14:28:59 CET 2008

HI MArtin,
I am using here the infiniband having speed more than 10 gbps..Can you
suggest some option to scale better in this case.

With Thanks,

2008/11/11 Martin Höfling <martin.hoefling at gmx.de>

> Am Dienstag 11 November 2008 12:06:06 schrieb vivek sharma:
> > I have also tried scaling gromacs for a number of nodes ....but was not
> > able to optimize it beyond 20 processor..on 20 nodes i.e. 1 processor per
> As mentioned before, performance strongly depends on the type of
> interconnect
> you're using between your processes. Shared Memory, Ethernet, Infiniband,
> NumaLink, whatever...
> I assume you're using ethernet (100/1000 MBit?), you can tune here to some
> extend as described in:
> Kutzner, C.; Spoel, D. V. D.; Fechner, M.; Lindahl, E.; Schmitt, U. W.;
> Groot,
> B. L. D. & Grubmüller, H. Speeding up parallel GROMACS on high-latency
> networks Journal of Computational Chemistry, 2007
> ...but be aware that principal limitations of ethernet remain. To come
> around
> this, you might consider to invest in the interconnect. If you can come out
> with <16 cores, shared memory nodes will give you the "biggest bang for the
> buck".
> Best
>           Martin
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