[gpaw-users] Scalapack problem

[Nichols A. Romero]

Can you re-try these tests with ScaLAPACK 2.0? I will look at it when I get back from vacation.

Sent from my iPhone

On Dec 22, 2011, at 5:43 AM, Jussi Enkovaara <jussi.enkovaara at csc.fi> wrote:

> 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
>> 
>> 
>> 
> 
> <test_new_2432.txt>
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