Pair_style gauss with pair_modify shift

LAMMPS LAMMPS General Discussion
1

Hi all,

I think I found a weird thing in LAMMPS.
In document (pair_style gauss command — LAMMPS documentation),
it says “The gauss style does not support the pair_modify shift option.”

However, I found it still works with pair_modify shift.

I made an experiment with two-particle simulation to investigate whether the shift calculation is properly applied or not. Using compute pair command, it shows the half value of the manually calculated one.

Please let me know if there are any mistakes in my post.

p.s. I used negative A by necessity.

2

Your observation is correct and the documentation incorrect. The source code for pair style gauss does include the necessary computations for applying an energy shift.

The documentation will be updates ASAP.