[CP2K-user] [CP2K:17025] Faster Equilibration?

[ASSIDUO Network]

Hi there everyone, so I am trying to run some AIMD simulations. Originally 
I used the NVT ensemble alongside the Nose-Hoover thermostat, but I was 
getting only 50 fs of simulation time done every day. I thus decided to 
experiment with different combinations of ensembles and thermostats, 
changing parameters for each where necessary. I ultimately found that the 
Langevin ensemble and adaptive-Langevin thermostat worked the best for me 
in my test runs. It got 562 fs of simulation time done every day, which is 
10 times the speed improvement from my previous runs. This made me very 
excited.

I then decided to continue the simulation with this ensemble-thermostat 
combination. From the first restart (over 24 hours), I only got 52 fs of 
simulation time and now for the second restart (over 24 hours), I got less 
than 30 fs of simulation time. I am not sure why such a massive decrease 
happened when the memory and CPU usage has stayed similar.

Is there any way you know of that works to get a fast equilibration? 

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