Equilibration in NVT MD run

[M. Brehm]

Dear Raghav,

I could imagine that this effect is due to the "TEMP_TOL   100" line. 
Please try to comment out this line.

Apart from that, a thermostat time constant of 100 fs is relatively weak 
for an early equilibration. If there is much change in the structure of the 
system, the coupling of the thermostat might simply be too weak. I 
recommend to use a lower value (e.g. "TIMECON 20") in the early 
equilibration stages. The value of 100 fs is fine for production runs or 
late equilibration.

One more comment: Your time step of 1.0 fs is fairly large for a system 
which contains hydrogen atoms. This is always a matter of taste, but I 
would go for 0.5 fs if hydrogens are involved. Otherwise, the integration 
error might become significant, leading to a drifting conserved quantity.

Best regards,
Martin


Am Samstag, 4. August 2018 20:13:51 UTC+2 schrieb Raghav:
>
> Dear cp2k users,
>
>                         I am trying to equilibrate my system. I am doing 
> NVT simulation but the mean temperature of my system is not reaching the 
> target Temperature (310K) as can be seen in the figure attached. I am using 
> Nose Hoover Thermostat, Is there some problem with the parameters of the 
> thermostat or something else is the problem.
>
> Input file is attached.
>
> Regards
> Raghav
>

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