[CP2K-user] [CP2K:17177] Re: DFT(M062X)-MD energy conservation problem

[Matt Watkins]

Not sure.
If it was me, I'd run NVE and see if that conserves energy. If that does 
then you can focus on the thermostat.

On Wednesday, 15 June 2022 at 19:19:19 UTC+1 dr.bra... at gmail.com wrote:

> 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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