[CP2K-user] Total energy increases continuously at 300K water-cluster ab-initio simulation

[Golokesh Santra]

Hello,
 I was trying water cluster BOMD simulation taking NVT ensemble into 
consideration at 300K. I have used MT Poisson Solver and 'Periodic None' in 
both POISSON and  CELL section. In the period of simulation(10ps with 0.5fs 
time step) I can see that total energy increases continuously after some 
initial step. I can also see the cluster has adopted some translational 
motion too. Is this the reason for this total energy increase?  If so 
please help me to stop this. 
Or, if not please explain why I am seeing this and how can I solve the 
problem.

Note: For low-temperature case, I did not encounter such problem.

Thank you.

With regards,
Golokeh Santra
Ph.D. student
Weizmann Institute of Science
76100 Rehovot, Israel
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