[CP2K-user] [CP2K:17406] Same script run on 2 machines - one results in zero spin density , other does not

James Moller mollerjc at miamioh.edu
Thu Jul 28 01:43:33 UTC 2022

As the subject line implies, the attached script was run on two different 

UKS is selected.

When run on one machine, the reported integrated absolute spin density is 
consistently zero while in the other case it is not. 

I infer the cause lies in the ways the code was installed. 

I was not the one who installed CP2K on these. 

Here is what I know :

Both machines are HPE SGI 8600
Both CP2K builds were done in Jan 2019
Same number of processors requested in each instance

Any tips on how to diagnose? 

Thank you,
Jim Moller
Miami University
Oxford OH USA

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