[CP2K-user] [CP2K:19849] Re: AIMD; Massive thermostats with constraints are impossible!

[Léon Luntadila Lufungula]

Dear Marcella,

Say you want to use a MASSIVE thermostat for quick early equilibration but 
you have frozen some atoms inside your system. Would it be 
possible/feasible to circumvent the incompatibility between MASSIVE 
thermostats and constraints by making use of DEFINE_REGION 
<https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/MD/THERMOSTAT/DEFINE_REGION.html> to 
only select the atoms which are not constrained? Or would this also be 
impossible or unwanted?

Kind regards,
Léon

On Friday 27 August 2021 at 08:56:05 UTC+2 Marcella Iannuzzi wrote:

>
> Dear Dongfei
> To solve the problem just avoid using massive thermostats
> by changing REGION 
> <https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/MOTION/MD/THERMOSTAT.html#list_REGION>
>  in CP2K_INPUT <https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT.html>
>  / MOTION <https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/MOTION.html>
>  / MD <https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/MOTION/MD.html>
>  / THERMOSTAT 
> <https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/MOTION/MD/THERMOSTAT.html>
> Regards
> Marcella
>
>
> On Friday, August 27, 2021 at 3:32:41 AM UTC+2 liud... at gmail.com wrote:
>
>> Dear cp2k users and experts,
>> Recently, I performed AIMD using CP2K. The simulation system is 
>> CNT(carbon nanotube) and water. Specifically, there are 168 C atoms and 400 
>> water molecules, for a total of 1368 atoms. The ensemble is NVT (T=300 K) 
>> using GLE thermostat. In the simulation, I want to fix the CNT, that is to 
>> say all the C atoms. However, maybe due to the big system, an error occured 
>> in the simulation: *Massive thermostats with constraints are 
>> impossible! *
>> I don't know how to fix this. I have attached the related files. Can 
>> anyone offer suggestions?
>>
>> Thanks in advance
>> Dongfei
>> [image: output-error.png]
>>
>

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