[gpaw-users] [gpaw-developers] calculation with UnitCellFilter

[Marcin Dulak]

On 12/13/12 16:56, Jussi Enkovaara wrote:
> On 2012-12-11 10:59, Marcin Dulak wrote:
>> Your example runs OK (i run 10 steps) on 12 and 24 cores on our system.
> The example crashes on our system with 12 and 16 cores, and
> I traced the problem to the calculation of stress tensor in GPAW. At
> the moment I am suspecting that memory runs out due to creation of
> several temporary arrays within the function
> "_stress_tensor_contribution" in wavefunctions/pw.py, but I'll try
> investigate that in more detail.
thanks.

Marcin
>
> Best regards,
> Jussi
>
>
>> I want to add that it may be worth trying to fix the number of
>> planewaves during optimization of the cell
>> (see
>> https://listserv.fysik.dtu.dk/pipermail/gpaw-users/2012-November/001821.html).
>>
>> I just run you example with PW(400), and PW(400, cell=emimbf4.cell) and
>> while
>> both are far from convergence at 40 optimizer steps, the latter one
>> seems to be closer to converging
>> (at least the total energy seems decreasing with iterations).
>> Could other users of UnitCellFilter/StrainFilter experiment with this
>> cell=atoms.cell setting?
>>
>> Marcin
>>
>> On 12/07/12 14:36, Vladislav Ivanistsev wrote:
>>> Interesting, I can run my crystal script on 16 cores without a problem.
>>>
>>>
>>>      this should not be the case. Can you run one of your failing jobs
>>>      on 8 cores?
>>>
>>>
>>> If I find a light example i would start a new topic.
>>>
>>> Vladislav
>>
>>
>>
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>>
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-- 
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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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