[gpaw-users] "Failed to orthogonalize" error when running on 4 processors

[Jakob Blomqvist]

Example of input that fails and error output.
I have noticed that it happens for 4 processors when it happens and that gridpoint parameter as well as kpoints and nbands seem to matter. E.g increasing nbands to equal number of valence electrons makes it work.

/Jakob


Dr. Jakob Blomquist
IMP, School of Technology
Malmo University
SWEDEN
+46(0)40 6657626
jakob.blomqvist at mah.se
>>> Marcin Dulak  03/11/11 5:52 PM >>>
Hi,

i think nobody answer yet: we need a full input file first.
If you use some special custom modules, please cut the example to the 
minimum single python script.

Marcin

Jakob Blomqvist wrote:
> I noticed others had brought up this as well, but why does it happen 
> for 4 processors and not 1, 2, 6, 8, 12 etc?
>
> /Jakob
>
> >>> "Jakob Blomqvist" 03/09/11 5:06 PM >>>
> It seems to be a problem for only 4 processors (as far as I can 
> interpret) and using h<=0.20 , and in this case kpts=(4,4,4) other 
> times for kpts=(6,6,6)
>
> Anyone?
>
> gpaw textfile for h=0.2, kpts(4,4,4) and 4 processors shows:
> *********************
> Unit Cell:
>            Periodic     X           Y           Z      Points  Spacing
>   --------------------------------------------------------------------
>   1. axis:    yes    4.600000    0.000000    0.000000    24     0.1917
>   2. axis:    yes    0.000000    4.600000    0.000000    24     0.1917
>   3. axis:    yes    0.000000    0.000000    4.970000    24     0.2071
> ...
> ...
> Total number of cores used: 4
> Parallelization over k-points: 4
> Diagonalizer layout: Serial LAPACK
> Orthonormalizer layout: Serial LAPACK
>
> Symmetries present: 8
> 12 k-points in the Irreducible Part of the Brillouin Zone (total: 64)
> **********************
>
> error-file shows:
> **********************
> Traceback (most recent call last):
>   File "convergenceTestGamma.py", line 39, in 
>     E[i][j]=gamma_Hydride.get_potential_energy()
>   File "/usr/lib/python2.6/dist-packages/ase/atoms.py", line 494, in 
> get_potential_energy
>     return self.calc.get_potential_energy(self)
>   File "/usr/lib/python2.6/dist-packages/gpaw/aseinterface.py", line 
> 32, in get_potential_energy
>     self.calculate(atoms, converge=True)
>   File "/usr/lib/python2.6/dist-packages/gpaw/paw.py", line 265, in 
> calculate
>     self.occupations):
>   File "/usr/lib/python2.6/dist-packages/gpaw/scf.py", line 46, in run
>     wfs.eigensolver.iterate(hamiltonian, wfs)
>   File 
> "/usr/lib/python2.6/dist-packages/gpaw/eigensolvers/eigensolver.py", 
> line 71, in iterate
>     wfs.orthonormalize()
>   File "/usr/lib/python2.6/dist-packages/gpaw/wavefunctions/fdpw.py", 
> line 190, in orthonormalize
>     self.overlap.orthonormalize(self, kpt)
>   File "/usr/lib/python2.6/dist-packages/gpaw/overlap.py", line 76, in 
> orthonormalize
>     self.ksl.inverse_cholesky(S_nn)
>   File "/usr/lib/python2.6/dist-packages/gpaw/blacs.py", line 620, in 
> inverse_cholesky
>     raise RuntimeError('Failed to orthogonalize: %d' % info)
> RuntimeError: Failed to orthogonalize: 1
> ***********************
>
> Dr. Jakob Blomquist
> IMP, School of Technology
> Malmo University
> SWEDEN
> +46(0)40 6657626
> jakob.blomqvist at mah.se
> ------------------------------------------------------------------------
>
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
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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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