[gmx-developers] mdrun not working with VERSION 3.3_beta_20050202
David van der Spoel
spoel at xray.bmc.uu.se
Tue Feb 15 08:21:00 CET 2005
On Tue, 2005-02-15 at 16:13 +0100, Florian Haberl wrote:
> > David is currently running some tests on the Thunder system at LLNL,
> > but since both compilers and CPUs might differ a bit I'm certainly
> > interested in both single and double precision results to make sure
> > we're not having performance problems anywhere (e.g. due to different
> > cache latencies, the ia64 code is pretty sensitive to that).
> Do you want all output data or some special debug flag to run?
> Or are the benchmark results enough.
Just the best performance together with an explanation of the compiler
> Are there than soon any news about performance on supercluster as i asked
> here: http://www.gromacs.org/pipermail/gmx-users/2005-January/013903.html
If you mean PME performance, I'll try it today.
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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