[gpaw-users] Scalapack problem

[Jussi Enkovaara]

Hi,
I tried now the following script in Cray:
------------------------------------
from ase.io import read
from gpaw import GPAW
c8 = read('c8.traj-bulk-gpaw-d8s4216.txt')
c8.calc = GPAW(mode='lcao', basis='dzp', xc='PBE', nbands=651,
                kpts=(4,4,1),
       parallel={'domain': 8, 'sl_default': (2, 4, 32)},
           txt='test_new_2432.txt',
           )
c8.get_potential_energy()
------------------------------------

and obtained exactly the same result (in attachment) as in JJ's 4x4+16x16 case.
(My calculation seemed to be very slow)

Merry Christmas,
Jussi


On 2011-12-21 17:09, Jens Jørgen Mortensen wrote:
> On 21-12-2011 15:52, Jussi Enkovaara wrote:
>> On 2011-12-21 16:36, Jens Jørgen Mortensen wrote:
>>> On 21-12-2011 11:46, Jussi Enkovaara wrote:
>>>> On 2011-12-21 10:28, Jens Jørgen Mortensen wrote:
>>>>> Hi!
>>>>>
>>>>> The attached GPAW text output files show the results of two
>>>>> calculations.  One with a BLACS 4x2 grid and 16x16 blocksize and another
>>>>> one with 2x4 grid and 32x32 blocksize.  The first one converges nicely,
>>>>> but the second one does not.  Is this a bug or am I doing something wrong?
>>>> Hi,
>>>> you seem to have different number of bands in the two calculations (700 vs. 651),
>>>> could this explain the difference?
>>> No, 4x2+16x16 works for both 700 and 651 bands and 2x4+64x64 fails for
>>> both 700 and 651 bands.
>>>
>> OK, then it could very well be a bug...
>> Could you share your input script,
>
> I used GPAW's command line tool:
>
>     gpaw bulk -k 4,4,1 -p "mode=lcao,basis=dzp,xc=PBE,nbands=700" c8.traj
> --domain-decomposition=8 --sl_default=2,4,32
>
> You can just use one of the text files I attached to the first email
> instead of c8.traj.
>
> Or something like this (not tested):
>
> from ase.io import read
> from gpaw import GPAW
> c8 = read('c8.traj-bulk-gpaw-d8s4216.txt')
> c8.calc = GPAW(mode='lcao', basis='dzp', xc='PBE', nbands=700,
>       parallel={'domain': 8, 'sl_default': (2, 4, 32)})
> c8.get_potential_energy()
>
>>    I could check whether I can reproduce the error
>> with different ScaLAPACK implementation? (Even thought I might have time only in
>> January). Have you compared to serial LAPACK, does 4x2+16x16 give the same numbers
>> as LAPACK?
>
> Yes, and I got the same numbers.
>
> Jens Jørgen
>
>> Best regards,
>> Jussi
>
>
>

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