[gmx-users] Gromacs slow and crashes on Leopard.
David van der Spoel
spoel at xray.bmc.uu.se
Wed Nov 28 14:11:20 CET 2007
Hadas Leonov wrote:
> On Wed, 2007-11-28 at 09:20 +0100, Carsten Kutzner wrote:
>> Hadas Leonov wrote:
>>> After installing with openmpi - I ran some benchmarks for 4 processors
>>> on Mac-Pro:
>>> Leopard performance: 13714 ps/day
>>> old OS performance: 41143 ps/day.
>>> gmx-benchmark : 48000 ps/day.
>>> Leopard performance: 8640 ps/day
>>> old OS performance: 18000 ps/day
>>> gmx-benchmark: 20571 ps/day
>>> old OS refers to OSX 10.4.9.
>>> The slow speed also happens when running only on one CPU. d.villin took
>>> 6 times slower than usual. So it can't just be open-mpi fault, can it?
>>> Can it be due to compiling gromacs while disabling ia32 optimization?
>> Hi Hadas,
>> probably you are running the C inner loops now. You will want to not
>> only disable the Itanium inner loops, but at the same time enable the
>> x86 inner loops.
> Thanks Carsten,
> I tried recompliing with "--enable-x86-64-sse", but it's still slow as
Did you try the beta version I put on the ftp site?
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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