[gpaw-users] calculation with UnitCellFilter

[Marcin Dulak]

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 <mailto: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
>     <mailto: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 <mailto:Marcin.Dulak at fysik.dtu.dk>
>
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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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