NVT Cons Qty increases after pre-equilibration with NVE

[Marcella Iannuzzi]

 Dear Jerry, 

your NVE system is far from being equilibrated. You have set a TEMP_TOL to 
10 K, which keeps the temperature around 300 
by frequently rescaling the velocities. However, between two rescaling 
events, the total energy is not conserved.
Regards
Marcella
  

On Monday, September 10, 2018 at 12:52:42 PM UTC+2, Jerry Tanoury wrote:
>
> Dear Forum,
>
> I am running an NVT (Nose-Hoover thermostat) MD calculation starting from 
> a 30 ps NVE-equilibrated system.  The input file for the NVE calculation 
> and the corresponding .ener output (for the final 10 ps) are attached.  The 
> NVE system appears to be equilibrated.  However, when I use the NVE 
> .restart file to start my NVT calculation, I have a constant increase in 
> the Cons Qty (input and .ener files attached).  I am using the default 
> Nose-Hoover thermostat and settings for v 5.1 (THERMOSTAT - Nose, REGION - 
> global)  I’m not sure if this is a result of the thermostat type or 
> settings, or something else.  Any help is appreciated.
>
>  
>
> Best regards,
>
> Jerry
>
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