[CP2K-user] Gentle Heating

ASSIDUO Network lenardc... at gmail.com
Mon Mar 29 13:03:22 UTC 2021

Good day, I trust you are doing well.

I'm in the process of getting my hands dirty with AIMD using CP2K. I am 
familiar with MD simulations from AMBER, but not quite yet CP2K.

I would like set up a gentle heating in my AIMD simulation, gently heating 
the box up from 0 K to 800 K. I have read on this group that annealing 
should be used for this, but my issues here are the following:
- The heating phase has the volume and number of molecules constant, but 
allows the energy, the temperature and the pressure to change. None of the 
ensembles seem to fit this. So, I decided to go with NVT since that is what 
I have used with the heating simulation with AMBER (many tutorials 
available on it), but there you could specify the initial and reference 
- How do I properly use annealing to heat the temperature up from 0 K to 
800 K over 2 ps? Annealing just scales the velocities of the particles, so 
I'm not sure how to best choose this scaling factor.
- How do I print the temperature throughout the AIMD run?

I have included my input file. I would appreciate if you could go through 
the &MOTION section and tell me if it all makes sense.

Kind regards,
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