[gmx-developers] Using graphics coprocessors for MD

Lieven Buts lieven at ultr.vub.ac.be
Mon Apr 26 09:06:58 CEST 2004

On Friday 23 April 2004 11:15, Erik Lindahl wrote:
> 4. The theoretical performance is incredibly (200Gflop), but it drops
> very fast when you start to use more registers (complicated to explain,
> but confirmed by ATI/NVidia). Our current performance is about 50% of
> what you get from SSE on a recent P4.

While on the subject of speed: I noticed that the molecular modelling program 
YASARA offers a 100 dollar prize for code that runs a specified simulation 
faster than their code (benchmark 2):


Surely GROMACS cannot let such a challenge go unanswered ;-) ?

Lieven Buts
Department of Ultrastructure
Vrije Universiteit Brussel

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