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

[Jens Jørgen Mortensen]

On 09/11/2017 07:44 PM, Varadharajan Srinivasan wrote:
> Yes it does. I am sorry I had forgotten to add that. It only fails 
> when run in parallel.

It should work Ok in parallel also.  Can you try the latest development 
version of ASE+GPAW?

Jens Jørgen

>
> Vardha.
>
> On Mon, Sep 11, 2017 at 3:02 PM, Jens Jørgen Mortensen <jjmo at dtu.dk 
> <mailto:jjmo at dtu.dk>> wrote:
>
>     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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>