[lammps-users] misplaced Atoms

Dear LAMMPS Users,

in a recent simulation I 've created a 10x10x10 Cu-supercell which I relaxed using cg-minimization, followed by pressure compensation using a berendsen barostat. After several of these steps, I’ve heated the supercell to a certain temperature (e.g. 43 K) with NVE and the berendsen barostat aktivated (I know I could’ve used NPT instead…).

Now to my actual question: When looking at the atom coordinates, a colleague of mine found that some of them had normalized coordinates greater than 1. How is this possible, considering I’ve used periodic boundary conditions? I always thought atoms with x,y or z > 1 are remapped back into the simbox boundaries.

Thanks in advance for your help!

Best regards,


Patrick Armstrong, M.Sc.

Institute of Particle Technology (LFG)
Cauerstrasse 4
D-91058 Erlangen
Phone: +49-9131-85 29580
[email protected]…2221…