[gpaw-users] calculation with UnitCellFilter

[Marcin Dulak]

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 <mailto: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 <mailto: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
>>         <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>
>>
>>             ***********************************
>>
>>             _______________________________________________
>>             gpaw-users mailing list
>>             gpaw-users at listserv.fysik.dtu.dk
>>             <mailto: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  <mailto: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

***********************************

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://listserv.fysik.dtu.dk/pipermail/gpaw-users/attachments/20121207/f83a1fd4/attachment.html