[gpaw-users] "Failed to orthogonalize" when domain size changed.

[Chris Willmore]

Hi All,

I was given a script to run on some spare hardware, which had a hard coded domain of 2. I had 8 cpu's so, I modified the script to use the variable gpaw.mpi.world.size. When the script runs with only 2 nodes it works fine (albeit slower than desired), but when I run with 8 nodes, it crashes with a "Failed to orthogonalize" error. Attached is the script. Any suggestions?

Thanks,
Chris
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