[gmx-users] install gromacs on ia64 system

[Erik Lindahl]

Hi Michel,


> Any news from the itanium assembly loops ?? Last time I tested the CVS 
> version, I reported strong kinetic energy oscillations in double 
> precision, and explosions in single precision... The performance gain 
> was about 40% on my system, so it is really worth trying.
>

There was a bug in the detection a bit after the first version was 
added (fixed about a week later), but I don't know of any direct bugs 
in the current version(s).

Please try the latest version, and if the bug is still there send us a 
mail with:

1. The exact version (i.e. date when you did "cvs update" if it was 
from CVS)
2. A tpr file (or input files to create it) that reproduces it 
(preferrably at step 0 or after a couple of steps).


> Publishing a list of optimal compilation flags for the itanium2 would 
> be a good idea, too.
>

I _think_ it should be autodetected, but it might depend on your 
compiler - Intel have been changing the output we use to detect theirs. 
In any case, -O3 should do most of it.

Cheers,

Erik


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