[gmx-users] mpich parallel system errors

David van der Spoel spoel at xray.bmc.uu.se
Sun Dec 18 10:39:14 CET 2005

Rongliang Wu wrote:
> Hello yangye,
>            i have 5 md.log files but just two of them gave data calculated. the other three stop just at the two "thanks"
> the job ended and don't know whether the results from just 2 nodes are trustable,for the atoms have been divided to seperate nodes, will the two normal nodes calculate the atoms divides to the other three atoms. 
It is the combination MPICH/gromacs that causes problems. Of course we'd 
like to blame MPICH since GROMACS works with LAM and other libraries, 
but on the other hand MPICH works with most software as well.

Usually LAM is slightly more efficient than MPICH, so that may be an 
extra incentive to try out LAM.

> Thanks!
> Regards!
> Sincerely,
> Rongliang Wu
> State Key Laboratory
> of Polymer Physics and Chemistry
> Center of Molecular Science
> Institute of Chemistry
> Chinese Academy of Sciences
>           wurl04 at iccas.ac.cn
>           2005-12-18
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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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