Dear Lammps users,

I have a question about energy contributions printed out to the output file. I have checked all the files (and routines) and recalculated different energy contributions. All the outputs are the same as what is calculated at each function except the long-rang coulombic interaction (I use ewald for longrange interactions). Is there any coefficient which is multiplying to the long-range energy contribution before printing.

Any help/suggestion is greatly appreciated

Emily

dear emily,

Dear Lammps users,

I have a question about energy contributions printed out to the output file.

I have checked all the files (and routines) and recalculated different

energy contributions. All the outputs are the same as what is calculated at

each function except the long-rang coulombic interaction (I use ewald for

longrange interactions). Is there any coefficient which is multiplying to

the long-range energy contribution before printing.

please state which version of lammps exactly you are using

and provide a more tangible example and description of how

you determine the discrepancy.

there should be none, but that requires that accounting and

checking is done correctly.

thanks,

axel.

It's possible that LAMMPS partitions the energy

between short-range Ecoul and long-range energy

differently than other codes. What should be

the same is if you sum the 2 Coulombic portions

and compare to the total Coulombic energy.

Steve