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

[Varadharajan Srinivasan]

Yes it does. I am sorry I had forgotten to add that. It only fails when run
in parallel.

Vardha.

On Mon, Sep 11, 2017 at 3:02 PM, Jens Jørgen Mortensen <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/python
>> 2.7/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/python
>> 2.7/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/python
>> 2.7/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/python
>> 2.7/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/python
>> 2.7/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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