[gmx-users] [Fwd: Re: problem with gromacs on cluster]

David van der Spoel spoel at xray.bmc.uu.se
Wed Jul 26 17:00:29 CEST 2006

David van der Spoel wrote:

> Dear Sir,
> Thanx for the reply
> Sorry for to trouble u once more ....
> I have been using grompp & mpirn with -np [x] for my cluster. But there
> is no scale up in compute power happening

please give more details. what kind of system, how did you start the 
simulations etc...
maybe you should start by doing the gromacs benchmark.

> Our cluster has been checked & bechmarked with XHPL, and gives ~30 GFLOPS
this is not relevant for gromacs.

> I have been browsing thru the mailing list, but none gives a complete 
> answer
> Thats why I have mailed direct to support team
I'm sorry to say this but there is no support team... we're just a bunch 
of scientists...

David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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