[gmx-developers] CVS code on Opteron/Xeon EMT64/IT2/G5

Sherwin J. Singer singer at chemistry.ohio-state.edu
Fri Feb 18 20:50:10 CET 2005


Are you running serial on a single CPU, or parallel?

Students in my group are running Gromacs on an itanium cluster at the
Ohio Supercomputer Center (www.osc.edu/hpc/computing/ipf), and we are
having some strange problems with the Coulomb(LR) energy.

Basically, the Coulomb(LR) energy evaluates to different numerical
values depending on the number of nodes being used and the size of the
simulated system.  The difference is substantial, and is not a roundoff

We would appreciate if we could look for the same effect on your
itanium, if it is a cluster.  If the problem is reproduced, there could
be a bug in Gromacs.  If the problem is not reproduced, we would love to
transfer your knowledge of how to compile Gromacs to the system
administrator at the Ohio Supercomputer Center.

Are you able to help us out?

On Fri, 2005-02-18 at 09:53, Mike Sullivan wrote:
> I am  running the gmx bench cases under Suse Linux Enterprise 9.0 on
> Opteron, Xeon EMT64, Itanium2 and G5 using the CVS version of Gromacs.
> The hardware is available on line for anyone that wants to use it for 
> Gromacs
>  development.  The G5 will most likely have to go back to Apple at the 
> end of
> next week ( April 25/2005 ) so if you want to run some tests let me know 
> asap.
> Please send me an email if you would like an account.
>                                                          Regards
>                                                          Mike

Sherwin Singer
Department of Chemistry
Ohio State University
100 W. 18th Ave.
Columbus, OH 43210
614-292-1685 (fax)

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