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 /
MOTION /
GEO_OPT ), 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.