Hi Steve,
I made some tests on an Altix 4700 some time ago because I ran into
the same problem. If you use the fortran loops (--enable-fortran, which
is the default on sgi) you do not loose much performance. Here are
my benchmark results with a 80000 atom protein+bilayer+water
simulation on a single core:
inner loops ns/day
C 0.12
fortran 0.29
assembly 0.32
This was with gromacs 3.3, where the assembly kernels still worked on
that machine.
Carsten
On Sep 17, 2009, at 5:19 PM, Steve Cousins wrote:
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,
Steve
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--
Dr. Carsten Kutzner
Max Planck Institute for Biophysical Chemistry
Theoretical and Computational Biophysics
Am Fassberg 11, 37077 Goettingen, Germany
Tel. +49-551-2012313, Fax: +49-551-2012302
http://www.mpibpc.mpg.de/home/grubmueller/ihp/ckutzne
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