[gpaw-users] Scalapack problem

[Jussi Enkovaara]

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 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?

Best regards,
Jussi