[gpaw-users] Failing tests after parallel compilation

[Marcin Dulak]

On 10/05/2013 12:58 PM, Alexander Hupfer wrote:
> I have attached all the compilation and log files. I also had some 
> failing tests in the serial configuration (18 out of 200 or so) but 
> now the test crashes and aborts. It seems to be related to forking in 
> openmpi.intel, but I don't know what I can do about this. The example 
> test with mpirun -np 2 gpaw-python gpaw/test/spinpol.py however works 
> fine.
the problem with "too few bands" is explained here 
http://listserv.fysik.dtu.dk/pipermail/gpaw-users/2013-September/002328.html
Please move to the GPAW trunk version if you can.
Don't link with threading libraries, or at least export OMP_NUM_THREADS=1.
Please see an example of customize.py here: 
https://wiki.fysik.dtu.dk/gpaw/install/Linux/SUNCAT/SUNCAT.html
GPAW with threads will result in random crashes.
My experience with intel/mkl is that it will produce unstable GPAW - so 
use gcc/acml if you can.

Best regards,

Marcin
>
> Thank you for any help.
>
> - Alex


-- 
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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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