[CP2K-user] How to correctly define region of thermostat?

Nam Tran trann... at gmail.com
Tue Oct 13 12:02:06 UTC 2020


I need to run a simulation of a molecule adsorb on a slab and I would like 
to do two things. 
1) thermostat (CSVR) the slab
2) assign a specific velocity to the molecule.
I found that I can do that by using THERMOSTAT/DEFINE_REGION. However, the 
keyword MD/THERMOSTAT/REGION confuses me. I did the test using GLOBAL and 
DEFINED options. By using GLOBAL the output says nothing and I do not know 
whether the thermostat was applied to the surface or the whole system. By 
using DEFINED the output shows

 WARNING| No thermostats defined for the following atoms:
 WARNING|  ......................
 WARNING| They will be included in a further unique thermostat!

So I have three questions:
1) should I stick with the DEFINED option? 
2) how do I know the thermostat is applied on the slab?
3) what is the meaning of "further unique thermostat" in the warning?

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