[CP2K-user] [CP2K:17176] DFT(M062X)-MD energy conservation problem

[Бранислав Миловановић]

Dear cp2k users/developers,

I want to perform NVT dynamics of the compound from the picture in the 
attachment.

However, when I try to run M062X DFT-MD calculation under present setup 
(input files in the attachment) I get a constant shift of the Cons Qty 
during my run for NVT runs (graph from my last attempt is in the attachment 
- last 2ps).

I've tested the DFT (M062X) part of the input file with the different 
geometry optimization protocols to match Gaussian09 results. I found 
excelent aggrement between the geometries so I think that M062X setup 
should not be a problem.
Could CSVR thermostat be a problem? Or something else in the MD section?

Also, I used this kind of input file earlier and encountered no problems.
Now I'm using cp2k 9.1 version.

Can anybody help me with this?

Best,
Branislav

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