barostat problem NPT

Matt W mattwa... at
Fri Jul 6 19:06:21 UTC 2018

I don't really see a problem.

I'd suggest running a classical simulation (should be water setups in the 
tests) to get an idea of equilibriation of an NPT system, and what the 
fluctuations would look like.


On Friday, July 6, 2018 at 3:51:37 PM UTC+1, simin pahlavi wrote:
> Dear Cp2k usrs,
> I am new in CP2K and I am trying to simulate 190 water molecule in T=800 k 
> and P=4500 bar by the means of AIMD.
> I have a question about the barostat in CP2k. According the previous 
> articles I have used CSVR barostat with timecon 2000 fs.
> As I have attached the plot of instantaneous pressure, the fluctuation in 
> pressure are about -4500 to 4500.
> I have tried to change the timecon to the smaller value after 4000 fs 
> relaxation to 1000 but the fluctuation did not change that much.
> I appreciate it if you recommend me a convenient barostat and thermostat 
> for the system in hand.
> Thanks in advance 
> simin
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