Re: RE : RE : [gmx-users] segmentation fault in mdrun when using PME

[Erik Lindahl]

Hi Diane,

On May 3, 2006, at 5:45 PM, Diane Fournier wrote:

> It seems that in my case this is a bug (see Bugzilla, bug # 74)  
> related to using the Intel  Math Kernel Library (MKL) v. 8.0.1 for  
> Fourier transforms. The team managing the Altix are trying  
> different FFT libraries. Eric Lindahl says that using a FFT library  
> that is not optimized for Itanium 2 shouldn't hamper the perfomance  
> very much since FT doesn't represent a very big part of the  
> computation.

For reference, that bug probably isn't in Gromacs, but the ia64 (not  
i386 or x86-64) version of MKL. Still haven't been able to confirm  
it, though.

Cheers,

Erik