Hi All,
I am trying to create two different regions ( lower, upper) inside of a larger simulation box. I want to have 250 atoms in each region and 500 atoms in total, but I am getting 363 atoms in each region and 665 atoms in total. I attached my input and log files. I do not know why I am getting more atoms than I expected/calculated ( 5x5x5x4 = 500 atoms) and why there are some atoms overlapping in region upper and lower. I could not find the answer and would appreciate if someone can help me with this issue?
Thanks,
Rose
in.region_temprescale_500 (2.12 KB)
log.lammps (37 KB)
Hi All,
I am trying to create two different regions ( lower, upper) inside of a larger simulation box. I want to have 250 atoms in each region and 500 atoms in total, but I am getting 363 atoms in each region and 665 atoms in total. I attached my input and log files. I do not know why I am getting more atoms than I expected/calculated ( 5x5x5x4 = 500 atoms) and why there are some atoms overlapping in region upper and lower. I could not find the answer and would appreciate if someone can help me with this issue?
there are three issues with your region definitions::
- you place region boundaries so they are exactly on lattice points
- you use the exact same boundary for two regions
- you disregard the fact that atom positions are defined by the
lattice points. thus if you shift a region the number of atoms can
change, even if the volume of the region remains the same.
please re-read the manual about the lattice and region commands. also,
this kind of topic comes up on the mailing list a lot, so please check
out the mailing list archives for previous discussions and
explanations.
axel.