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

[John Kitchin]

> 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
>


I am a little confused by your reply. The first line "yes, it freezes before
the first SCF step" suggests there is a Fortran problem in both serial and
parallel (they are almost the same codes in most places).

The second line "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)." sounds like the serial
job ran fine and finished with symmetry=True using dacapo.py

and the third line says that in parallel on 6 cores it freezes with
dacapo.py

the python modules don't do anything but setup an nc file that is read by a
fortran code that runs the calculations. you could easily see the difference
between a jacapo created ncfile and dacapo.py created ncfile with ncdump.
but as long as the UseSymmetry variable has the same value, it is a fortran
problem that cannot be fixed from python.

I guess that someone may have to do some fortran debugging to figure out
precisely where the freezing occurs.

j
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