[gpaw-users] calculation with UnitCellFilter

[Vladislav Ivanistsev]

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
>
> ***********************************
>
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