[CP2K-user] [CP2K:18288] Inconsistency between the energy calculated during MD simulation and the energy calculated statically

[yl z]

Dear developers and users,

Thank your for great job in cp2k.
I perform calssical MD simulations of liquid water including 32 H2O 
molecules in the presence of a periodic electric field using cp2k. However, 
the potential energy printed in nvt-0.7-1.ener was gradually decreasing. So 
I extracted the two configurations from the trajectory and performed static 
calculations (the first one and 842th, which are located in the floder 1 
and 2), the atomic forces are very consistent with each other and the 
energies of the initial steps are the same. However, as the simulation 
progresses, the energy difference between the static calculation and 
calculated during the MD simulation gradually increases.
                    energy calculated by MD   static calculated 
initial step    -1103.84369 a.u.                -1103.84369 a.u.
842th step    -1105.06139 a.u.               -1103.78355 a.u.
For reference, I have attached the input files of the MD simulation and the 
static calculation.
Any help is appreciated!
 



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