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

[Varadharajan Srinivasan]

Hi Jens,

I installed and tried out the development version and am getting it to work
in parallel mode as well.

Thanks,
Vardha.

On Tue, Sep 12, 2017 at 7:32 PM, Varadharajan Srinivasan <
varadharajan.srinivasan at gmail.com> wrote:

> 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_de
>>> scriptor.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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>>>         <mailto:gpaw-users at listserv.fysik.dtu.dk>
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>>>
>>>
>>>
>>>
>>
>
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