[gmx-users] Re: latest benchmarks (Itanium/Xeon/Opteron)

David van der Spoel spoel at xray.bmc.uu.se
Mon Jan 19 15:08:00 CET 2004

On Mon, 2004-01-19 at 14:46, Michel Cuendet wrote:

>   The --disable-software-sqrt option doesn't help. I noted also that 
> gromacs single precision computes wrong results (box exploding 
> systematically), whereas double precision doesn't take more time and 
> gives more reasonable output.
This shouldn't be... What system is that? Is it reproducible, i.e. the
same tpr gives different results in single and double?

> IPO: performing multi-file optimizations
> ../mdlib/.libs/libmd.a: could not read symbols: Archive has no index; 
> run ranlib to add one
>    Is there any simple way to work this out ?
Hm, past experience with IPO on SGI machines taught me that there is
nothing much to gain there. In particular since we don't really call any
functions from one module that would gain from inlining into another

> P.S. :  If needed, I could run benchmarks for developpers on either 
> opteron+myrinet or itanium2.
Thanks, that will come in useful at some stage.

David van der Spoel, PhD, Assist. 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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