[CP2K-user] Reproducing results cross-platform

Timo van Opstal tvano... at limebv.nl
Sat Sep 28 21:38:23 UTC 2019


I've downloaded precompiled binaries for Windows and Mac OS and run a 
simple geometry optimisation on a water molecule. However, the output 
differs significantlly, already the SCF iterations seem to behave better 
with the Windows binaries. I increased the verbose to inspect differences 
but can't find an apparent reason for the discrepancy between the two runs. 
Help is much appreciated!

CP2K version: 6.1, SVN revision 18464 
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