[gpaw-users] get_projections_error

[d.davelou at materials.uoc.gr]

Hi again.

I tried to run the job using only one node but 12 cores and I still  
get the same error.Would you suggest that I use only one core?Do you  
need more information about the program or the error that I get?

Best Regards
Davelou Daphne

Quoting Ask Hjorth Larsen <asklarsen at gmail.com>:

>> From the error it looks like you are running something in parallel
> over domains, but the function is only implemented in serial.
>
> It might be possible to run it in parallel over other quantities.  I
> cannot say much without much more context of course.
>
> Best regards
> Ask
>
> 2016-03-02 10:43 GMT+01:00  <d.davelou at materials.uoc.gr>:
>> Hi!I don't know if this is enough but this is the loop that I get the error:
>>
>> ---------------------
>> # first loop is nb
>> # second loop is atoms number
>> # third loop is the orbitals (s,p,d,f)
>>
>> c1 = []
>> for i in range (0,nb):
>>
>>     c = []
>>
>>     for j in range (0,at):
>>
>>         s = 0
>>
>>         for k in range (0,4):
>>
>>             u = calc.get_projections([[j,k,0.2]])[t][i]
>>             v = u.real*u.real + u.imag*u.imag
>>             s = s + sum(v)
>>
>>         c.append(s)
>>
>>
>>     c1.append(c)
>> -------------------------------------
>>
>> I am trying to calculate the maximum wavefunction probability in response to
>> the atoms number and the energy band.How could I check if there is any
>> overlaping?
>>
>> Thank you very much.
>> Davelou Daphne
>>
>>
>>
>>
>> Quoting Tristan Maxson <tgmaxson at gmail.com>:
>>
>>> Can you include an input?  If i had to guess i believe this is a possible
>>> error when you have an overlapping atom,  please check for that.
>>>
>>> Tristan Maxson
>>> On Mar 1, 2016 7:09 AM, <d.davelou at materials.uoc.gr> wrote:
>>>
>>>> Dear all,
>>>>
>>>> I try to calculate the probabilties of the wavefunctions of my structure
>>>> and I keep getting this error:
>>>>
>>>> --------------------------------------
>>>>  File
>>>>
>>>> "/gpfs/buildsets/eb150518/software/GPAW/0.10.0.11364-goolf-1.4.10-Python-2.7.3/lib/python2.7/site-packages/gpaw/aseinterface.py",
>>>> line 621, in get_projections
>>>> GPAW CLEANUP (node 11): <type 'exceptions.AssertionError'> occurred.
>>>> Calling MPI_Abort!
>>>>     assert wfs.gd.comm.size == 1
>>>> ---------------------------------------
>>>>
>>>> Best regards,
>>>> Davelou Daphne
>>>>
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>>
>>
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