[CP2K-user] [CP2K:18411] Inconsistent energy calculated by MD simulation and static calculation

yl z yzolzhang at gmail.com
Sun Feb 5 21:14:57 UTC 2023

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), 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 
                    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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