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

[Aleksander Dawid]

Thanks for your suggestion Marcin
I will try to save configuration every 5th step

Best regards
Aleksander Dawid


Cytowanie Marcin Dulak <Marcin.Dulak at fysik.dtu.dk>:

> 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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>
> -- 
> ***********************************
>
> 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
>
> ***********************************
>
>



======================================================
Aleksander Dawid
University of Silesia, Devision Of Computational Physics And Electronics
email: aleksander.dawid at us.edu.pl
======================================================


----------------------------------------------------
Uniwersytet Śląski w Katowicach http://www.us.edu.pl