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

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