[CP2K-user] [CP2K:11528] The temperature of an NVT simulation is decreasing from 673 K to approximately 350 K

[Torstein Fjermestad]

Dear Matthias,

Yes, that was exactly the problem.
Thanks a lot for your help :)

Regards,
Torstein


onsdag 3. april 2019 19.49.50 UTC+2 skrev Matthias Krack følgende:
>
> Hi Torstein
>
>  
>
> Did you select the thermostat TYPE CSVR? I do not see such a line in your 
> input file. The default TYPE is NOSE and thus your settings in the &CSVR 
> section are possibly not considered, but the default settings of the &NOSE 
> section, e.g. TIMECON 1000.
>
>  
>
> HTH
>
>  
>
> Matthias
>
>  
>
> *Von:* c... at googlegroups.com <javascript:> <c... at googlegroups.com 
> <javascript:>> * Im Auftrag von *Torstein Fjermestad
> *Gesendet:* Mittwoch, 3. April 2019 18:56
> *An:* cp2k <c... at googlegroups.com <javascript:>>
> *Betreff:* [CP2K:11528] The temperature of an NVT simulation is 
> decreasing from 673 K to approximately 350 K
>
>  
>
> Dear cp2k users,
>
>  
>
> I have done a NVT simulation with the temperature set to 673 K
>
> The idea was to keep the temperature around this value by the use of the 
> CSVR thermostat.
>
> However, the temperature quickly decreases to around 350 K as shown in the 
> attached figure.
>
>  
>
> The MD section of the input file is as follows:
>
>  
>
>  
>
>   &MD
>
>     ENSEMBLE NVT
>
>     TEMPERATURE [K] 673
>
>     TIMESTEP [fs] 0.30
>
>     &THERMOSTAT
>
>       &CSVR
>
>         TIMECON [fs] 10
>
>       &END CSVR
>
>     &END THERMOSTAT
>
>     STEPS 100000
>
>     &PRINT
>
>       &PROGRAM_RUN_INFO
>
>         &EACH
>
>           MD 20
>
>         &END EACH
>
>       &END PROGRAM_RUN_INFO
>
>     &END PRINT
>
>   &END MD
>
>  
>
> Why is the temperature decreasing?
>
> Shouldn't the thermostat be able to bring the temperature up again to the 
> initial value?
>
> Is there something I do incorrectly in the set-up of this simulation?
>
>  
>
> Thanks a lot for your help. 
>
>  
>
> Regards,
>
> Torstein
>
>  
>
>  
>
>  
>
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