[gmx-users] install gromacs on ia64 system

Michel Cuendet michel.cuendet at epfl.ch
Wed Mar 30 13:12:52 CEST 2005

>for 64-bit architectures, like ia64, gromacs could be installed as double 
>> precision version, is this correct?
Yes, but not necesssarily. Float will still be faster.

My tests on the itanium2 revelaed that single precision wouldn't go 
faster than double, but would produce supernovae out of my simulation 
box. This is for gromacs 3.2.1. Double precision seems OK.

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.

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

Anyway Jian, always double check your results first.


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