[gpaw-users] "Failed to orthogonalize" when domain size changed.

[Marcin Dulak]

Hi,

i'm unable to reproduce the problem on 8 cores on our cluster 
(https://wiki.fysik.dtu.dk/niflheim/Hardware), gpaw/0.7.2.6974, 
ase/3.4.1.1765.
Which of the jobs fail? Can you present the output, especially the part 
that concerns the parallelization,
for example for Bi111k-2.txt I get:
------------------------
Total number of cores used: 8
Domain Decomposition: 1 x 2 x 4
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK

Symmetries present: 2
2 k-points in the Irreducible Part of the Brillouin Zone (total: 4)
------------------------
Please also run tests in parallel (see 
https://wiki.fysik.dtu.dk/gpaw/install/installationguide.html#run-the-tests), 
assuming bash:

mpirun -np 8 gpaw-python `which gpaw-test`  2>&1 | tee test.log

Best regards,

Marcin

Chris Willmore wrote:
> Hi All,
>
> I was given a script to run on some spare hardware, which had a hard 
> coded domain of 2. I had 8 cpu's so, I modified the script to use the 
> variable gpaw.mpi.world.size. When the script runs with only 2 nodes 
> it works fine (albeit slower than desired), but when I run with 8 
> nodes, it crashes with a "Failed to orthogonalize" error. Attached is 
> the script. Any suggestions?
>
> Thanks,
> Chris
> ------------------------------------------------------------------------
>
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-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

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