[CP2K-user] [CP2K:12893] How to use ANNEALING

Thomas Kühne tku... at gmail.com
Sun Feb 16 13:20:38 UTC 2020

Dear Stacey, 

your MD section is correct, and yes if the scaling factor is 1 then indeed 
a NVE simulation is conducted. The dissipation you observe is most likely 
due to the fact that kinetic energy is converted into potential energy, which 
is expected when you start from a non-equilibrated and/or energetically low 
initial configuration. Let me also comment that the scaling is conducted on 
the atomic velocities and not on the temperature and that 0.99 is generally 
a rather low leading to a rapid quench, not annealing. 


> Am 16.02.2020 um 13:07 schrieb MD Simulation <mdsimula... at gmail.com>:
> Hello,
> I would like to run simulated annealing to attempt an optimization but I'm not certain if this is the correct way to setup the run.  My temperature starts high but quickly dissipates, even if I set the ANNEALING scaling factor to 1.0:
> 	&MD
> 		TIMESTEP [fs] 1.0
> 		STEPS 1000
> 		TEMPERATURE [K] 773.15
> 		ANNEALING 0.990
> 	&END MD
> Any help would be appreciated.
> Thanks,
> Stacey  
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Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
tdku... at mail.upb.de

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