[gpaw-users] Problems with calculating all electron wave functions in parallel mode

[Jens Jørgen Mortensen]

On 09/10/2017 02:26 PM, Varadharajan Srinivasan via gpaw-users wrote:
> Dear all,
>
> I am trying to obtain all electron wave functions from a ground-state 
> calculation on guanine. Having performed the GS calculation in domain 
> parallel mode, I wrote a script to get the all electron wave function 
> using the ps2ae utility. The code used is attached below. However, I 
> get the following error. I have seen some similar posts in the forum 
> but there was no response. I would greatly appreciate some advice on 
> this issue.

Does the script work OK when you run it in serial?

Jens Jørgen

>
> Vardha.
> IISER Bhopal
> India
>
> Number of Atomic Orbitals: 49
>
> Number of Bands in Calculation: 50
>
> Bands to Converge: 40 Lowest Bands
>
> Number of Valence Electrons: 56
>
> rank=0 L00: Traceback (most recent call last):
>
> rank=0 L01:   File "trial.py", line 19, in <module>
>
> rank=0 L02:     wf = twf_gs.get_wave_function(band, ae=False)
>
> rank=0 L03:   File 
> "/opt/gpaw-intelmpi/lib/python2.7/site-packages/gpaw/utilities/ps2ae.py", 
> line 97, in get_wave_function
>
> rank=0 L04:     pad=True, periodic=True)
>
> rank=0 L05:   File 
> "/opt/gpaw-intelmpi/lib/python2.7/site-packages/gpaw/aseinterface.py", 
> line 458, in get_pseudo_wave_function
>
> rank=0 L06:     periodic=periodic)
>
> rank=0 L07:   File 
> "/opt/gpaw-intelmpi/lib/python2.7/site-packages/gpaw/aseinterface.py", 
> line 465, in get_pseudo_wave_function
>
> rank=0 L08:     periodic=periodic)
>
> rank=0 L09:   File 
> "/opt/gpaw-intelmpi/lib/python2.7/site-packages/gpaw/wavefunctions/base.py", 
> line 404, in get_wave_function_array
>
> rank=0 L10:     psit_G = self.gd.collect(psit_G)
>
> rank=0 L11:   File 
> "/opt/gpaw-intelmpi/lib/python2.7/site-packages/gpaw/grid_descriptor.py", 
> line 502, in collect
>
> rank=0 L12:     A_xg[..., b0:e0, b1:e1, b2:e2] = a_xg
>
> rank=0 L13: ValueError: could not broadcast input array from shape 
> (115,107,83) into shape (23,53,83)
>
> GPAW CLEANUP (node 0): <type 'exceptions.ValueError'> occurred.  
> Calling MPI_Abort!
>
> application called MPI_Abort(MPI_COMM_WORLD, 42) - process 0
>
>
>
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