(no subject)

LAMMPS LAMMPS Mailing List Mirror
1

I have two identical input files except one has more significant digits than the other in the ‘region’ commands to compute surface energy of {111} surface in Al. They report different energies and one is correct. I used lammps version ‘lammps-16Sep12’ on linux machine. Does anybody know what is wrong with the input files?

INPUT FILE I:

2

It appears you are creating your periodic simulation box and atoms
with slightly different parameters (due to hi/lo precision). That
can affect the mismatch of the lattice at the periodic boundaries.
Maybe you’re even getting different atom counts when you
create them due to round-off and the region boundaries.

Steve