Question about total energy

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1

Hi,

I calculated the total energy of a n-atom system by adding all pair potential together, which equals to n(n-1)/2 pairs. The result from LAMMPS is twice as much as what I got. I wonder if the total energy equals to the summation of pairs of i-j (i unequal to j) instead of the summation of pairs of i-j (i<j)

Thank,
Larry

2

LAMMPS does not double count energy.

Steve