Format of the structure file (to be read by read_data command)

Dear Lammps users,

I’m using LAMMPS to do energy minimization of some ionic compounds. I choose charge as the atom_style and file containing the positions of atoms in my simulation box looks like this:

1 1 2.4 0.00000 2.49402 1.51225

2 1 2.4 0.00000 4.86298 4.53675

3 1 -1.2 3.88300 6.17252 1.51225

4 1 0.6 3.88300 1.18448 4.53675

The calculation runs smoothly to completion. However, when I output the positions of atoms in the relaxed structure (using the command write_data), I have 3 additional columns:

32 3 -1.20000e+00 1.410332e+00 3.926667e+00 4.549558e+00 0 0 0

19 2 5.999999e-01 1.079250e+00 5.45735e+00 1.499441e+00 0 0 0

5 2 5.99999e-01 1.19116e+00 7.38815e+00 -2.561792e-02 0 -1 0

22 3 -1.20000e+00 -3.28895e-02 5.80840e+00 5.96199e+00 0 0 0

I would really appreciate if someone can tell me what these 3 new columns correspond to.

Thank you in advance for your help.

Seiha.

Dear Lammps users,

I'm using LAMMPS to do energy minimization of some ionic compounds. I choose
charge as the atom_style and file containing the positions of atoms in my
simulation box looks like this:

1 1 2.4 0.00000 2.49402 1.51225

2 1 2.4 0.00000 4.86298 4.53675

3 1 -1.2 3.88300 6.17252 1.51225

4 1 0.6 3.88300 1.18448 4.53675

The calculation runs smoothly to completion. However, when I output the
positions of atoms in the relaxed structure (using the command write_data),
I have 3 additional columns:

32 3 -1.20000e+00 1.410332e+00 3.926667e+00 4.549558e+00 0 0 0

19 2 5.999999e-01 1.079250e+00 5.45735e+00 1.499441e+00 0 0 0

5 2 5.99999e-01 1.19116e+00 7.38815e+00 -2.561792e-02 0 -1 0

22 3 -1.20000e+00 -3.28895e-02 5.80840e+00 5.96199e+00 0 0 0

I would really appreciate if someone can tell me what these 3 new columns
correspond to.

those are image flags. the format of the data file is explained in
great detail in the documentation of the read_data command. you'll
find more details there.

axel.