[gmx-developers] Question

David van der Spoel spoel at xray.bmc.uu.se
Mon Dec 11 10:14:24 CET 2006

张倩 wrote:
> Dear gmx-developers:
>     Hello!
>     I am a user of GROMACS, and now I have a problem of using GROMACS in 
> paralled. Could you please help me to solve the problem?
>     I have compiled GROMACS with MPI support: set the option 
> --enable-mpi to the configure script and compile.  And I can use the 
> program called mpirun to run the GROMACS in paralled, but I can only run 
> with less than 5 computing-nodes. When using more than 5 computing-node 
> , some of the computing-node will run all the while ,and I have to kill 
> the processes by myself. I want to know why it works like this, and how 
> can I solve the problem?
>     Thank you  very much!
soudns like you're using MPICH. Is that correct?
Please give more details, software, versions etc.

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://folding.bmc.uu.se

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