[CP2K-user] [CP2K:19937] BAROSTAT / THERMOSTAT % TYPE SAME_AS_PARTICLE

[Léon Luntadila Lufungula]

Dear all,

I had a quick question regarding the settings connected to the thermostat 
of the barostat. I noticed that when BAROSTAT / THERMOSTAT % TYPE is set to 
SAME_AS_PARTICLE, it is impossible to print a seperate energy file for the 
barostat thermostat with the BAROSTAT / THERMOSTAT / PRINT / ENERGY 
statement. The only way I found to print seperate energy files for the 
thermostat and the thermostat connected to the barostat is to explicitly 
define a thermostat connected to the barostat, where I use the same 
settings as my regular thermostat. This, however initializes two separate 
thermostats as opposed to one when TYPE is set to SAME_AS_PARTICLE. 
Therefore, I was wondering if there is a difference/advantage/disadvantage 
to giving your barostat a completely separate thermostat as opposed to 
letting your system thermostat handle the thermostatting of the barostat? 
Will it slow down my calculation or perhaps impose problems with the 
equilibration of the extended system or possibly affect the conservation of 
the constant of motion? Any insights would be welcome!

Kind regards,
Léon

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