[gmx-users] Benchs on gcc and pgi

Erik Lindahl lindahl at sbc.su.se
Wed May 17 10:56:56 CEST 2006

> Anyone could tell me if this kind of behavior, of both PGI and acml  
> use as external blas and lapack, is correct?

Normal simulations aren't using any linear algebra stuff at all. BLAS  
& LAPACK are only useful when you do matrix stuff, for instance  
normal mode analysis.
> P.S.: I was looking in the web site of the Folding @ Home that they  
> are already trying AND getting some usefull results in making  
> gromacs run on certain GPUs. I was wondering, if it become a  
> reallity there, how long it would be expected to take to be  
> available as a patch or for the official gromacs to compile? Those  
> co-processors are like a dream for too much people in the field,  
> and a GPU-Gromacs like the one they are developing would be a real  
> jump in this subject! :D

GPUs aren't useful for general simulations yet, since  
neighborsearching isn't working. We have good hopes for the future  
though, and if/when it's working we'll of course include it.



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