[CP2K-user] [CP2K:15013] Re: The temperature I get is different from what I set when do massive and global thermostat.

汤羽 tangshua... at gmail.com
Sat Mar 27 02:15:04 UTC 2021

Hello Julian,
     Thanks for your suggestion. I will do geometry optimization
immediately. However, I'm a little confused about the last sentence  in
your reply, whether I should use the structure gotten by geometry
optimization to run massive and global thermostat firstly and than run
others processing? I hope i have expressed my question clearly.

Julian Heske <jjh... at gmail.com> 于2021年3月26日周五 下午11:03写道:

> Hello,
> in order to run a MD calculation at a specific tempertare, you have to
> equilibrate the system first to reach your target temperature. The time you
> need to equilibrate your system is dependent on your initial configuration.
> Since you are starting with a structure which has a very high potential
> energy (-157,5 vs. ~ -168 a. u. of the others, see out.txt), this energy
> remains as kinetic energy in the system and the thermostat will need a long
> time to remove the energy from the system. You can first do a geometry
> optimization ( CP2K_INPUT <https://manual.cp2k.org/trunk/CP2K_INPUT.html>
> / MOTION <https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION.html> / GEO_OPT
> <https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/GEO_OPT.html> ), which
> leads to an optimized structure. Then start your MD run with your obtained
> structure as initial configuration. However, you should then still take a
> look at the temperature and not use the equilibration steps for your
> analysis.
> Kind regards,
> Julian
> tang... at gmail.com schrieb am Freitag, 26. März 2021 um 15:16:33 UTC+1:
>> Dears cp2k's users,
>>       I'm doing a vibration analysis exercise.When I did massive and
>> global thermostat, the temperature I get is different from what I set.
>> Could you tell me what causes this error? I would appreciate you generous
>> help. The input and output file are listed as follow.
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