[CP2K-user] How to use ANNEALING

MD Simulation mdsimula... at gmail.com
Sun Feb 16 12:07:48 UTC 2020


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
ENSEMBLE NVE
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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