[gmx-users] Re: Strange statistics when running parallel Gromacs

Erik Lindahl lindahl at stanford.edu
Thu Sep 26 01:25:33 CEST 2002

Dallas Warren wrote:
> Paulo,
>>          Please, I would like to know if someone had a similar 
>> problem  and
>> appreciated any suggestion.
> If you look in the archives for this emailing list, last week I posted 
> some data on a system I am simulating.  It has about 42,000 atoms using 
> PME and it is not worthwhile going past 4 nodes.  Some extra performance 
> was achieved by increasing the PME order and the fourier grid spacing, 
> as noted in the manual.  Also, the larger the system, the better that is 
> parallelises.

That sounds about correct. It will get better, though; we're working on 
a rewrite of the entire parallelization...



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