[gmx-users] install gromacs on ia64 system

Yang Ye leafyoung81-group at yahoo.com
Wed Mar 30 13:59:33 CEST 2005

Just to add my experience that for Compaq alpha 64bit, float does not work.

Yang Ye

-----Original Message-----
From: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org]
On Behalf Of Michel Cuendet
Sent: Wednesday, March 30, 2005 7:13 PM
To: gmx-users at gromacs.org
Subject: Re: [gmx-users] install gromacs on ia64 system

>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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