[gmx-users] Benchmarks, two questions
David
spoel at xray.bmc.uu.se
Wed May 19 23:34:15 CEST 2004
On Wed, 2004-05-19 at 17:24, Pim Schravendijk wrote:
> Dear List,
>
> I still have two questions concerning the opteron benchmarks.
>
> - How come the 32 bit gromacs binaries score relatively so well on the 64
> bit machines. Is there some special way in which the processor treats the
> 32 bit operations?
>
> - Does David or anybody else have the compiler options to get the highest
> performance out of a gromacs install on the opteron. The 386 rpm did ok
> but I use some additions to the mdrun code so I really want to be able to
> make that install as good as possible.
It could have been the Intel compiler. That does help for
neighboursearching etc.
>
> Greetings, Pim
>
> --
> Pim Schravendijk - PhD Student
> Max Planck Institute for Polymer Research
> http://www.mpip-mainz.mpg.de/~schraven/
>
> On Tue, 18 May 2004, Pim Schravendijk wrote:
>
> > And here are my results, I added the ones of David from November 2003
> >
> > System Mac(1) Xeon(2) Optn(3) Optn(4)
> > -------------------------------------------
> > Villin 11220 9267 8807 9340
> > lzm 3048 2878 1801 2541
> > lzmpme 1438 1529 1281 1600
> > dppc 143 151 173 185
> > polymer 3306 3945 3787 4192
> >
> > (1) With espresso running on other node during most runs.
> > (2) Using the intel compiler.
> > (3) With two runs at one 2-cpu node for most runs; using the 386 rpm
> > binary.
> > (4) Run with probably better compilation by David v.d. Spoel (gromacs
> > developer).
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--
David.
________________________________________________________________________
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://xray.bmc.uu.se/~spoel
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