Bug? Weird behaviour for FIXED_ATOMS in GEO_OPT (recent CP2K versions)

flo fsch... at pci.uzh.ch
Fri Oct 26 13:36:17 UTC 2012

Hi Raphael,

> - Fixed atoms move slightly

You are right. There was a bug concerning the fixed atoms bit in parallel 
which wasn't triggered in my tests. This is fixed now. 

>  - In one of my systems, some of the fixed atoms move slightly, while 
other fixed atoms experience large and totally "senseless" deplacements 
which causes the geometry optimization to fail.

With the fixed atoms done, I tested your system for that part. There is a 
jump in the middle of the optimization. Nevertheless, it directly recovers 
and is finishes in 28 steps (old BFGS >50). Doesn't look to nice in the 
trajectory but isn't wrong. To make it a bit smoother I changed the angular 
force constant in the model Hessian and now it is better behaved. 

Please keep me updated in case you experience any further problems.


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