[gmx-users] GMX 4.0.5 on Altix 3700 BX2: Assembly Optimizations fixed?

Steve Cousins cousins at umit.maine.edu
Thu Sep 17 17:19:25 CEST 2009

I have installed Gromacs 4.0.5 on a 64 CPU Altix 3700 BX2 and when running 
mdrun it just seems to spin there. It uses 100% of one CPU but doesn't finish. 
I scanned through the list and found that I should try setting the 
NOASSEMBLYLOOPS environment variable. By doing this it runs now and the 
gmxtest.pl script comes out with most tests passing.

Is there some way to compile gromacs to be able to use the assembly 
optimizations for the Itanium2 processor? I'm using the Intel 11.1 compilers 
(icc and ifort). Am I missing much performance by not being able to take 
advantage of the optimizations?

Thanks a lot,


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