[CP2K-user] [CP2K:20559] Re: Manual missing BAROSTAT references?

[Michela Benazzi]

Hi Thomas,

I forgot part of my question! I was also wondering why for BAROSTAT > MASS 
the value is a series of reals, and not just one mass value. I use GLOBAL, 
so I thought you could only use one barostat mass.

Thank you very much, 

Michela

On Tuesday, August 13, 2024 at 12:25:28 PM UTC-4 Michela Benazzi wrote:

> Thank you so much, Thomas!! I really appreciate your help! 
>
> On Monday, August 12, 2024 at 10:38:16 AM UTC-4 tkuehne wrote:
>
>> Dear Michela, 
>>
>> AFAIK the MTTK barostat as described in 
>> https://aiichironakano.github.io/phys516/Martyna-Integrator-MolPhys96.pdf
>>  
>> is implemented. As such it is independent of TYPE within the thermostat 
>> section. The masses of the particle thermostat, 
>> the cell parameter thermostat the and barostat itself are all derived 
>> from the TIMCON values of the corresponding sections, 
>> i.e. within the THERMOSTAT section, the THERMOSTAT section inside the 
>> BAROSTAT section and the BAROSTAT section. 
>>
>> Greetings, 
>> Thomas Kühne
>>
>> On Friday, August 9, 2024 at 7:53:57 PM UTC+2 Michela Benazzi wrote:
>>
>>> Hello everyone,
>>>
>>> I hope you're doing well. Happy Friday :)
>>>
>>> I have been trying to troubleshoot an NPT issue, and I have been reading 
>>> more about thermostats and barostats to diagnose it better. I tried to find 
>>> out what type of barostat CP2K uses by default since it is not mentioned in 
>>> the manual. I also checked the list of references for barostat/isobaric 
>>> system/etc and nothing came up.
>>>
>>> I was just wondering:
>>> - What type of barostat is used in CP2K?
>>> - Is it just going to be the same type as the thermostat specification? 
>>> (e.g. if I have the following lines, I am using a Nose-Hoover thermostat *and 
>>> *a Nose-Hoover barostat:
>>> &BAROSTAT
>>> PRESSURE 1.0100000000000000E+000
>>> TIMECON 50
>>>       &THERMOSTAT
>>>       TYPE NOSE
>>>        &END THERMOSTAT
>>> &END BAROSTAT
>>>
>>> Thank you so much!
>>>
>>

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