[CP2K:1591] Warning when using thermostat for only QM in QM/MM

Teodoro Laino teodor... at gmail.com
Tue Dec 2 11:47:11 CET 2008


You're using an NVT. Therefore all atoms have to be in a thermostat.
That warning means that, since you didn't explicitly put those atoms in 
a thermostat all
of them will be collected in a common thermostat. For your specific case 
you will have
then 2 thermostats: 1 acting on the QM part and the other on the MM.

Since you ask specifically for an NVT it is not possible (by definition) 
to have only
few atoms under the control of a thermostat and the rest left free to do 
what they want.

Teo

yimanu wrote:
> Hello everyone
>
> I get the following warning when I use a Nosé thermostat for only the
> QM atoms in a QM/MM simulation
> because its temperature is lower than the the total average
> temperature. My question is what does it mean that a further unique
> thermostat will be used on the other atoms and how does this affect my
> simulation ?
>
> I am using cp2k compiled from 2008-07-17 CVS.
>
> WARNING| No thermostats defined for the following atoms:
>  WARNING|      77      78      79      80      81      82      83
> 84      85
>  WARNING|      86      87      88      89      90      91      92
> 93      94
> .  . ........................................................................................................
>
> WARNING| They will be included in a further unique thermostat!
>
> Many thanks in advance.
>
>
> >
>   




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