Dear all,
I compared energies calculation on lammps-14Oct12 and lammps-11Nov12.
There were large differences in pairwise energy and total energy.
I made two graphs:
figure (1)= pairwise energy "14Oct12" vs "11Nov12" .
http://twitpic.com/bc0gx3
figure (2)= total energy: "14Oct12" vs "11Nov12".
http://twitpic.com/bc0hb4
Do these show a bug in computations of energies?
I attach a lammps script and a data file for this calculations and results.
regards
chibaf (Fumihiro CHIBA)
in.fcc111 (1.04 KB)
data.fcc111 (79.3 KB)
log.14oct12 (6.89 KB)
log.11nov12 (6.89 KB)