Hi,
I am running a polarizable water simulation with a NVE ensemble using tabulated potential. But I am observing total energy is not conserved, after the equilibration period total energy should remain in a certain fluctuation window. Total number of molecules in a box is 256. But it is not behaving in this way. If you want I can show my inputs.
Here is my CONTROL parameters
SIMULATION CONTROL PARAMETERS
velocity verlet integration selected
microcanonical ensemble
simulation temperature 2.9815E+02
selected number of timesteps 600000
equilibration period 100000
temperature scaling on
temperature scaling interval 1000
data printing interval 1000
data stacking interval 1000
statistics file interval 1000
trajectory file option on
trajectory file start 100001
trajectory file interval 1000
trajectory file info key 0
border width of Verlet shell 0.0000E+00
radial distribution functions on
g(r) collection interval 500
g(r) bin width 5.0000E-02
g(r) printing option on
data printing interval 1
simulation timestep 1.0000E-03
real space cut off 9.0000E+00
Ewald sum precision 1.0000E-06
Electrostatics : Ewald sum
Ewald convergence parameter 3.5818E-01
Ewald kmax1 kmax2 kmax3 7 7 7
Follow is the behavior of total energy
At 100000 step total energy was -2.2045E+03
and at 400000 step total energy is 3.0091E+02
Which shows it is completely inconsistent with NVE simulation.