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

[Varadharajan Srinivasan]

Ok I will try and report.

Vardha.

On Tue, Sep 12, 2017 at 3:02 PM, Jens Jørgen Mortensen <jjmo at dtu.dk> wrote:

> 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/utiliti
>> es/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/aseinte
>> rface.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/aseinte
>> rface.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/wavefun
>> ctions/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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>>
>>
>>
>>
>
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