NVT Cons Qty increases after pre-equilibration with NVE

[Jerry Tanoury]

Thank you Marcella.  I'll remove TEMP_TOL and continue the NVE run.

Jerry

On Monday, September 10, 2018 at 9:00:08 AM UTC-4, Marcella Iannuzzi wrote:
>
>  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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