[ase-users] Mismatch of Atoms objects performing MinimaHopping

[Jens Jørgen Mortensen]

On 01/16/2017 04:41 PM, Sascha Thinius via ase-users wrote:
> Dear all,
>
> I am performing MinimaHopping with GPAW calculator.

I can't reproduce this error.  What version of ASE and GPAW are you 
using?  Could you try running your calculation with the latest 
development versions of both ASE and GPAW and then let us know how that 
goes?

Jens Jørgen

> The code works well for one node. If I use more than one node, I got 
> the following error:
>
> rank=27 L25: ValueError: ('Mismatch of Atoms objects.  In debug mode, 
> atoms will be dumped to files.', array([16, 17, 18, 19, 20, 21, 22, 
> 23, 24, 25, 26, 27, 28, 29, 30, 31, 32,
> rank=27 L26:        33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 
> 45, 46, 47, 48, 49,
> rank=27 L27:        50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 
> 62, 63]))
> GPAW CLEANUP (node 27): <type 'exceptions.ValueError'> occurred.  
> Calling MPI_Abort!
>
> See more in output. The output is trucated except the last step 
> because of file size. So far it looks like something goes wrong with MPI.
> This error ouccurs in the second MD-step (md00001.log and qn00001.log) 
> are looking good.
>
> I appreciate any advice.
> Thanks for help.
>
> Sascha.
>
>
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