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

[Jens Jørgen Mortensen]

On 09/13/2017 08:16 PM, Varadharajan Srinivasan wrote:
> Hi Jens,
>
> I installed and tried out the development version and am getting it to 
> work in parallel mode as well.

Thanks for checking.  Note that the current implementation will not run 
any faster in parallel!

Jens Jørgen

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