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

[James Moller]

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

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


-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/1ef3c3af-06cf-4fe8-8c23-40cc654d2d39n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220727/87a4b4a0/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: water_64_6000K_00010a_PROD.inp
Type: chemical/x-gamess-input
Size: 35939 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220727/87a4b4a0/attachment-0001.inp>