[gpaw-users] Stress tensor calculations (optimizations) in PW mode fail if run with parallellization over states, "Atoms objects on different processors are not identical"

[Rasmus Karlsson]

Hi!

I have noticed that my stress tensor optimizations (using UnitCellFilter 
with PW mode) fail if I run them with parallelization over states. The 
first step of the optimization succeeds, but when the next step is going 
to start, GPAW fails with the message "Atoms objects on different 
processors are not identical".

I found some messages from this list that suggested that it might be 
related to the MKL library, which I am using. Does anyone have any 
suggestions for what I could do to prevent GPAW from failing in this 
situation?

I am using the trunk version of GPAW and ASE, and I'm running on Abisko 
( http://www.hpc2n.umu.se/resources/abisko).

Thanks,
Rasmus Karlsson
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