[gpaw-users] UnitCellFilter calculation crashes

[Honkala Karoliina]

Thanks ! I will try BFGS or LBFGS.

Best regards,
                       Karoliina
________________________________
Lähettäjä: Jens Jørgen Mortensen [jensj at fysik.dtu.dk]
Lähetetty: 27. kesäkuuta 2013 13:53
Vastaanottaja: Honkala Karoliina
Kopio: gpaw-users at listserv.fysik.dtu.dk
Aihe: Re: VS: [gpaw-users] UnitCellFilter calculation crashes

Den 27-06-2013 12:35, Honkala Karoliina skrev:
Hi !

Attached is the error file and the python script.

This is a bug in BFGSLineSearch (also called QuasiNewton).  Try BFGS or LBFGS - they should not have this bug.

Jens Jørgen


best,
             Karoliina
________________________________
Lähettäjä: Jens Jørgen Mortensen [jensj at fysik.dtu.dk<mailto:jensj at fysik.dtu.dk>]
Lähetetty: 27. kesäkuuta 2013 13:25
Vastaanottaja: Honkala Karoliina
Kopio: gpaw-users at listserv.fysik.dtu.dk<mailto:gpaw-users at listserv.fysik.dtu.dk>
Aihe: Re: [gpaw-users] UnitCellFilter calculation crashes

Den 27-06-2013 11:52, Honkala Karoliina skrev:
Dear all,

I'm running a UnitCellFilter calculation for bulk CuO in plane wave basis
with gpaw version 0.9.1.10452 downloaded yesterday from trunk together with
ASE 3.7.0.
The calculation crashes after converging electronic structure for the first
time. The key information in the error message is

Can you show us your Python script and the complete error message?

Jens Jørgen


File "/common/usrlocal/gpaw/gpaw-0.91rev10452-ase3.7.1-intel/lib64/python2.6/site-packages/gpaw/paw.py", line 360, in initialize
    self.initialize(atoms)
File "/common/usrlocal/gpaw/gpaw-0.91rev10452-ase3.7.1-intel/lib64/python2.6/site-packages/gpaw/paw.py", line 360, in initialize
    magmom_av[:, 2] = magmom_a
ValueError:     magmom_av[:, 2] = magmom_a
operands could not be broadcast together with shapes (10) (8)
ValueError: operands could not be broadcast together with shapes (10) (8)
GPAW CLEANUP (node 0): <type 'exceptions.ValueError'> occurred.  Calling MPI_Abort!
GPAW CLEANUP (node 3): <type 'exceptions.ValueError'> occurred.  Calling MPI_Abort!

During electronic structure interations  Open MPI also complains that
"An MPI process has executed an operation involving a call to the
"fork()" ..." but my understanding is (I might be wrong as I'm not so familiar with this)
that this has not anything to do with the error that crashes my calculation.

I use 4 cores in the calculation and the number of k-points is 4, this is spin parallel calculation and
the number of bands is 52, which is divisible by 4.

Any ideas what I could do to get this job to run ?

Best regards,
                   Karoliina



_______________________________________________
gpaw-users mailing list
gpaw-users at listserv.fysik.dtu.dk<mailto:gpaw-users at listserv.fysik.dtu.dk>
https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users


-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://listserv.fysik.dtu.dk/pipermail/gpaw-users/attachments/20130627/7ae8ae66/attachment-0001.html