[ase-users] problem with jacapo: symmetry=True

[Marcin Dulak]

Hi,

John Kitchin wrote:
> I guess this is a problem in the Fortran code.
>
> 1.  does the serial executable have a problem with the symmetry=True flag?
yes, it freezes before the first SCF step.
I have just tested that there is no energy jump with 
https://svn.fysik.dtu.dk/projects/ase/trunk/ase/calculators/dacapo.py 
(using equivalent parameters to jacapo and usesymm=True).
Still even with dacapo.py the job freezes when run on 6 cores.

Marcin
>
> 2. is the geometry all messed up after the big energy jump?
>
> 3. did BFGS break the symmetry?
>
> do you have any problems running other parallel jobs with dacapo?
>
> John
>
> -----------------------------------
> John Kitchin
> Assistant Professor
> Doherty Hall A207F
> Department of Chemical Engineering
> Carnegie Mellon University
> Pittsburgh, PA 15213
> 412-268-7803
> http://kitchingroup.cheme.cmu.edu
>
>
>
>
> On Fri, Oct 15, 2010 at 4:13 AM, Marcin Dulak 
> <Marcin.Dulak at fysik.dtu.dk <mailto:Marcin.Dulak at fysik.dtu.dk>> wrote:
>
>     Hi,
>
>     there appears a strange energy jump during optimization (input
>     attached):
>     BFGS:   0  14:44:41   -43554.720192       0.1815
>     BFGS:   1  18:38:48   -41948.804063     578.2067
>     Moreover, dacapo finds "k-points in the irriducible Brillouin zone
>     (nkprun) :    6",
>     but the job fails (freezes at 1 SCF iteration) when run on 6 cores.
>     The attached input with symmetry=False does not show these problems.
>     I run it with ase 1845.
>
>     Marcin
>
>     -- 
>     ***********************************
>
>     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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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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