[gpaw-users] [ase-users] MPI crush in my ASE script

[Marcin Dulak]

Hi,

i don't have access to any installation that uses mpich2, maybe someone has?
Do you get any errors from python (*err file), any suspicious behavior 
in other output files?
Make sure that this is not the queuing system itself that terminates the 
job,
and attach /home/ccadawid/scratch-lustre/DFT/ArCluster/Ar13MDnew.traj
As I said generating setups in every run it's not a good idea - you may get
slightly different setups generated on different machines and such 
errors tend to accumulate during long optimizer runs.

Best regards,

Marcin

Aleksander Dawid wrote:
> Hi all ase-users
>
> I have run MD simulation of Ar13 cluster using MPICH2 library, after 
> 314 steps
> I have obtained following error
>
> cli_0]: aborting job:
> Fatal error in MPI_Reduce: Internal MPI error!, error stack:
> MPI_Reduce(850)...: MPI_Reduce(sbuf=0x44e0ea60, rbuf=(nil), 
> count=2129920, MPI_DOUBLE, MPI_SUM, root=9, MPI_COMM_WORLD) failed
> MPIR_Reduce(297)..:
> MPIC_Sendrecv(119):
> (unknown)(): Internal MPI error!
>
> The python script file and PBS script are enclosed as the attachment
>
> Please help me figured out on which side is the problem, in my script 
> or in MPI library
>
> With the best regards
> Aleksander Dawid
>
>
> ======================================================
> Aleksander Dawid
> University of Silesia, Devision Of Computational Physics And Electronics
> email: aleksander.dawid at us.edu.pl
> ======================================================
>
> ?
> ----------------------------------------------------
> Uniwersytet S'la;ski w Katowicach http://www.us.edu.pl
> ------------------------------------------------------------------------
>
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-- 
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Marcin Dulak
Technical University of Denmark
Department of Physics
Building 307, Room 229
DK-2800 Kongens Lyngby
Denmark
Tel.: (+45) 4525 3157
Fax.: (+45) 4593 2399
email: Marcin.Dulak at fysik.dtu.dk

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