[gmx-users] mpich job hangs on exit

[David van der Spoel]

On Wed, 4 Aug 2004, Anton Feenstra wrote:

>David van der Spoel wrote:
>> Maybe time to make a short test problem...
>> It could also be due to a combination of MPI and queueing system, but if 
>> you can reproduce it in a ten step simulation you can try running with 
>> -debug,
>
>OK, did that. I now have a 40k atom system (protein + water) that runs for
>10 steps on 8 CPU's and than hangs during exit, as I described previously.
>Turning on -debug eliminates the problem. What is the next step?
>
>
See where it hangs in the mdrunXX.log files.
The question is whether the nodes ever reach the mpi_finalize call, or 
whether they are killed by the queue system.

Maybe you have to put in extra debug statements.  
>

-- 
David.
________________________________________________________________________
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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