[gpaw-users] mpi-problem

[Jussi Enkovaara]

On 2011-01-20 17:13, Jens Jørgen Mortensen wrote:
> On Thu, 2011-01-20 at 12:18 +0100, Torsten Hahn wrote:
>>
>> Am 20.01.2011 um 11:59 schrieb Jens Jørgen Mortensen:
>>
>>> On Thu, 2011-01-20 at 10:09 +0100, Torsten Hahn wrote:
>>>> Dear Jussi,
>>>>
>>>> i attached a minimum example which shows the problem. The error
>>>> occurs in most cases right after the first scf-cycle is finished
>>>> during structure optimization.
>>>
>>> On how many cores do you run this calculation?
>>>
>>
>>
>> 32 cores
>
> It also fails for me on 32 cores.  I haven't found the bug, but I have
> discovered that the code crashes while it is calculating the forces.  I
> also found that if I comment the line "setups={None:'hgh'}" it seems to
> work.  Could you check that this works for you also?

Hi,
I saw also the same failure. If the script is run with parallelization over 
k-points (which is significantly faster in this case), it seems to work.

Best regards,
Jussi