[CP2K-user] [CP2K:17178] DFT(M062X)-MD energy conservation problem

[Krack Matthias (PSI)]

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: "cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of Бранислав Миловановић <dr.branislavm at gmail.com>
Reply to: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Date: Wednesday, 15 June 2022 at 20:19
To: "cp2k at googlegroups.com" <cp2k 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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