[ase-users] Mismatch of Atoms objects performing MinimaHopping

[Sascha Thinius]

Dear all,

I am performing MinimaHopping with GPAW calculator.
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 first and the last steps is trucated 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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