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

[David van der Spoel]

On Fri, 2005-02-18 at 14:50 -0500, Sherwin J. Singer wrote:
> Mike:
> 
> 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
> effect.
> 
> 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?

Could you please be more specific, and maybe mail me the input files? I
have access to most platforms.

Please do also let me know which gromacs version you are using.
> 
> 
> 
> 
> 
> 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
> >                                                                          
> >                                 
-- 
David.
________________________________________________________________________
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://xray.bmc.uu.se/~spoel
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-- 
David.
________________________________________________________________________
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://xray.bmc.uu.se/~spoel
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