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

[Alex Brown]

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

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/895dc4b0-361c-4698-8125-391c78a3000cn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220319/7185b9be/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: NVT.inp
Type: chemical/x-gamess-input
Size: 3202 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220319/7185b9be/attachment-0001.inp>