[CP2K-user] Total energy increases continuously at 300K water-cluster ab-initio simulation

[Vladimir Rybkin]

Dear Golokesh,

looks like the flying ice cube effect:
https://en.wikipedia.org/wiki/Flying_ice_cube

Yours,

Vladimir

вторник, 13 ноября 2018 г., 10:06:40 UTC+1 пользователь Golokesh Santra 
написал:
>
> Hello,
>  I was trying water cluster BOMD simulation taking NVT ensemble into 
> consideration at 300K. I have used MT Poisson Solver and 'Periodic None' 
> in both POISSON and  CELL section. In the period of simulation(10ps with 
> 0.5fs time step) I can see that total energy increases continuously after 
> some initial step. I can also see the cluster has adopted some 
> translational motion too. Is this the reason for this total energy 
> increase?  If so please help me to stop this. 
> Or, if not please explain why I am seeing this and how can I solve the 
> problem.
>
> Note: For low-temperature case, I did not encounter such problem.
>
> Thank you.
>
> With regards,
> Golokeh Santra
> Ph.D. student
> Weizmann Institute of Science
> 76100 Rehovot, Israel
>
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