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

[Marcin Dulak]

Hi,

it looks like this is an error that will be hard to diagnose without 
access to your computer system.
The only thing I changed in your script was to not to generate the setup 
- just use the one from the tarball.
It run for me OK on 8 opteron cores (I send traj in a separate mail).
Anyway you will probably consider some other cluster geometries,
so maybe the error won't reappear.

Best regards,

Marcin

Aleksander Dawid wrote:
> Hi Marcin
>
> I sent you the file you mentioned (Ar13MDnew.traj)
> I hope it helps
>
> Best
> Aleksander
>
> Quoting 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
>>> ------------------------------------------------------------------------ 
>>>
>>>
>>> _______________________________________________
>>> ase-users mailing list
>>> ase-users at listserv.fysik.dtu.dk
>>> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>>
>> -- 
>> ***********************************
>>
>> 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 S'la;ski w Katowicach http://www.us.edu.pl

-- 
***********************************
 
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

***********************************