[CP2K-user] [CP2K:17180] DFT(M062X)-MD energy conservation problem

[Sam Broderick]

Hi Everyone

Is there a library out there to extract this kind of information out of 
cp2k output? Or does everyone have to roll their own regex?

Thanks
Sam

On Thursday, June 16, 2022 at 7:14:54 AM UTC+2 Matthias Krack wrote:

> Hi Branislav
>
>  
>
> You are setting ANGVEL_TOL and COMVEL_TOL explicitly to zero and you 
> &CENTER_COORDINATES in each MD step. All these options impact the energy 
> conservation. Try to remove/comment all these options for an unbiased NVT 
> MD run.
>
>  
>
> Matthias
>
>  
>
> *From: *"cp... at googlegroups.com" <cp... at googlegroups.com> on behalf of 
> Бранислав Миловановић <dr.bra... at gmail.com>
> *Reply to: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Date: *Wednesday, 15 June 2022 at 20:19
> *To: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Subject: *[CP2K:17176] DFT(M062X)-MD energy conservation problem
>
>  
>
> 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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