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.
for efficiency reasons, this remapping is only done when
the neighbor lists are updated. this has been discussed
regularly on the mailing list. you can search the list archives
in case you want to know more details.
it is only a matter of convenience in any case and can be
easily corrected after the fact.
cheers,
axel.