[gpaw-users] calculation with UnitCellFilter

[Vladislav Ivanistsev]

Dear Marcin,
you might be right.
Recently I've started to mention that a lot of calculations won't converge
or run properly on available supercomputer using 12CPU per core. Is it
somehow systematic that GPAW requires 8x cores to run a job?
Thank you very much
Vladilsav


On Fri, Dec 7, 2012 at 9:19 AM, Marcin Dulak <Marcin.Dulak at fysik.dtu.dk>wrote:

>  Hi,
>
>
> On 12/05/12 15:33, Vladislav Ivanistsev wrote:
>
> Dear Marcin,
>
> my input file and output are attached.
> The small t.py example worked.
>
> your example works on our cluster (4 cores,  16 cores).
> Could it be something external terminating your job?
> Have you run all parallel tests on this machine?
> mpiexec -np 8 gpaw-python `which gpaw-test` 2>&1 | tee test.log
>
> Marcin
>
>
>  Thankfully,
> Vladislav Ivanistsev
>
>
> On Wed, Dec 5, 2012 at 11:27 AM, Vladislav Ivanistsev <olunet at gmail.com>wrote:
>
>> Hi,
>> the small example works. In my crystal the internal structure must be
>> also optimized. Might it be the reason?
>>
>>
>>
>> On Wed, Dec 5, 2012 at 9:19 AM, Marcin Dulak <Marcin.Dulak at fysik.dtu.dk>wrote:
>>
>>>  Hi,
>>>
>>> does the small example (t.py) i attached in my first answer work?
>>>
>>> Marcin
>>>
>>>
>>> On 12/04/12 23:08, Vladislav Ivanistsev wrote:
>>>
>>> Dear Marcin,
>>> with and without saving to traj, the calculation ends with the same
>>> notification:
>>> mpirun noticed that process rank 2 with PID 24466 on node
>>> mts-Precision-T5600 exited on signal 9 (Killed).
>>>  No other errors. Calculation converged. I was using 4 and 24 CPU for
>>> testing.
>>> Could you please look for the possible source of the error.
>>> Many thanks,
>>> Vladislav ivanistsev
>>>
>>>
>>> On Mon, Dec 3, 2012 at 5:53 PM, Marcin Dulak <Marcin.Dulak at fysik.dtu.dk>wrote:
>>>
>>>>  On 12/03/12 15:43, Ask Hjorth Larsen wrote:
>>>> > Hi
>>>> >
>>>> > 2012/12/3 Marcin Dulak <Marcin.Dulak at fysik.dtu.dk>:
>>>> >> Hi,
>>>> >>
>>>> >> the problem is one cannot use trajectory directly with
>>>> UnitCellFilter (and
>>>> >> similar),
>>>> >> as with "standard" positions optimizer. See a workaround example
>>>> attached
>>>> >> (
>>>> https://wiki.fysik.dtu.dk/ase/tutorials/lattice_constant.html#using-the-stress-tensor
>>>> ).
>>>> >>
>>>> >> Anybody knows how to implement an error message in such cases?
>>>>  i mean the cases which do not support trajectory keyword when creating
>>>> an optimizer instance.
>>>>
>>>> Marcin
>>>>
>>>>
>>>> >>
>>>> >> Marcin
>>>> > Which cases?
>>>> >
>>>> > Regards
>>>> > Ask
>>>> >
>>>> >
>>>>
>>>>
>>>>  --
>>>> ***********************************
>>>>
>>>> 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
>>>>
>>>> ***********************************
>>>>
>>>>  _______________________________________________
>>>> gpaw-users mailing list
>>>> gpaw-users at listserv.fysik.dtu.dk
>>>> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>>>>
>>>
>>>
>>>
>>> --
>>> ***********************************
>>>
>>> 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
>>>
>>> ***********************************
>>>
>>>
>>
>
>
> --
> ***********************************
>
> 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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