To whom it may concern:
I'm trying to run lammps on a non-periodic system. The in the input file, I define:
# AIREBO diamond test
boundary s s s
I define a boundary in the input "data.xyz":
1 atom types
-100 2345.5368250000 xlo xhi
-100 140.0000000000 ylo yhi
-100 1206.4611480000 zlo zhi
I did CG relaxation on the system and output xyz in .bin format.
Then I checked the first output and found the xhi, yhi, and zhi are
2291.105300 4.291778 1146.45561 respectively. I understand these are the shrink-wrap box size found by lammps.
However, I found some atoms are shifted at the very first step. For example, in the input "data.xyz", I have an atom shown as below:
5079 1 2269.7992000000 0.0000000000 1.2301024836
and in the output file, the corresponding atom has xyz:
-19.8857 4.2917777947 1.2301024836
I don't understand how this will happen.
I thought the non-periodic option won't make the atoms shift over a box length. Anyone can give me a hint why this happens and point me to a way to avoid this?
Thanks a lot in advance.