[gmx-developers] mdrun not working with VERSION 3.3_beta_20050202

Erik Lindahl lindahl at sbc.su.se
Tue Feb 15 17:32:56 CET 2005


Raw performance (ps/day or hour) is fine, and include both the clock 
frequency and the amount of cache (cat /proc/cpuinfo). If it seems to 
be significantly slower than it should for the CPU I might get back and 
ask about more details :-)

On Feb 15, 2005, at 4:13 PM, Florian Haberl wrote:

> Hi,
>> 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.
> 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

We're still working on improving the parallelization together with some 
people from the Garchingen supercomputing center, but it's looking 
promising - it should start to show up in CVS as soon as 3.3 is forked 



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