[CP2K-user] [CP2K:16743] AIMD simulation best practices? TEMP_TOL keyword?

Alex Brown alexbrowndude74 at gmail.com
Sat Mar 19 20:11:22 UTC 2022

Dear Cp2k users and developers,

I am a new to the code cp2k. I am trying to perform an AIMD & Metadynamics 
simulation and came across this keyword *TEMP_TOL* in the *MD* section. 

If I include it, I see error message in the output file saying "Keyword 
TEMP_TOL was used and jumps may appear in the conserved quantity". If I 
don't include it, I see temperature going way higher than the target 
temperature during initial the MD steps. 

Can anyone guide me on this? What is the best practice to perform a 
successful AIMD for equilibration? PFA my input file for reference.

Best Regards,
Alex Brown

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