etotal with bond style

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1

Hi,

when I use atom_style bond, what is etotal? The sum of kinetic, potential energy coming from the pair interaction and ebond?
Or only kinetic+ pair potential energy?

thanks

Stefano

2

Hi,

when I use atom_style bond, what is etotal? The sum of kinetic,
potential energy coming from the pair interaction and ebond?

Yes, and whatever energy is added elsewhere.

Or only kinetic+ pair potential energy?

No. Why?

3

Because I find that the total energy of my system is not conserved and I don’t know if it’s simply a numerical problem (I changed the time step, but the problem persists) or if there is some error in my script file.

Stefano

4

Because I find that the total energy of my system is not conserved and I don’t know if it’s simply a numerical problem (I changed the time step, but the problem persists) or if there is some error in my script file.

Time step is not the only possible reason. This is without a thermostat or other system manipulations, right?

5 
No, no thermostat or other system manipulations
6

No, no thermostat or other system manipulations

then there are still lack of equilibration, bad potentials or that you
have things enabled that do manipulate the system and thus generate or
destroy energy that you are not aware of.