[gmx-users] errors depending on (lack of) solvent

gianluca santarossa gianluca.santarossa at unimib.it
Wed Jan 28 13:41:02 CET 2004

On Tue, 2004-01-27 at 18:24, Anton Feenstra wrote:

> No, communication between CPU's is done via MPI, always. But, the limitation
> is in solving (distance) constraints (e.g., for constant bondlengths).
But I don't have constraints at all. If this is the only limitation, I
don't understand why it should stop in my case. Moreover, why does it
run with just two processors.

And finally, it seems a Gromacs implementation matter. I wasn't able to
find informations about MPI limitations on Gromacs manual. How can I
learn something about it?

> If it is in vacuum, you can get to 100's of ns's in a week or so on a
> single CPU. I don't see what you might gain by adding a few factors
Thank you. 


Gianluca Santarossa
Molecular Modelling Laboratory
Dept. of Biothecnology and Biosciences
University of Milano Bicocca
P.zza della Scienza 2
20126 Milan, Italy
Tel: +39-02-6448-3475
gianluca.santarossa at unimib.it

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