[CP2K-user] [CP2K:11864] Restarting path integral MD simulation (PIGLET)

Christoph Schran lostphil... at gmail.com
Mon Dec 16 09:40:54 UTC 2019

Dear Unmesh,

which version of CP2K are you using? There has been a bug fix relatively 
recently (https://github.com/cp2k/cp2k/pull/359) for the computation of the 
conserved quantity and the primitive estimator in PINT runs. This fix will 
be in the upcoming new release v7.1.

How exactly are you restarting your runs? In the plots you attached, it 
looks like the thermostat would be reinitialized.

Best, Christoph

On Friday, June 7, 2019 at 2:47:02 PM UTC+2, Unmesh Mondal wrote:
> Dear Thomas, 
> Thank you for your reply. But,
> EPS_SCF 1.0E-7
> needs to be tightened to reduce drift in constant of motion which I will 
> certainly incorporate . Additionally, what bothers me is the sudden jump at 
> the 
> restart point which dies off in 20-30 steps. I am attaching the zoomed in 
> figure highlighting the area of concern. I don't experience the same with 
> classical nuclei AIMD. 
> Please do correct me if I have misunderstood the suggestion or any 
> concept. 
> Regards,
> Unmesh
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