[lammps-users] 回复: ERROR: Did not assign all atoms correctly

Hi,Andres:
Thank you for answering my questions! And I learn a new way of solving my problems.But I check my boundaries, whcih is 0 300 -60 150 -120 120, and my 164952 atom’s coodinates is 145.36700 69.30580 82.64090, which is within the boundaries. But when I change my boundary to ppp(sss originally), the error disappeared. I wonder what on earth happened, Can you help me find it out?
Thank you very much!
Best,
Susie

Susie,

Hi,Andres:
   Thank you for answering my questions! And I learn a new way of solving my problems.But I check my boundaries, whcih is 0 300 -60 150 -120 120, and my 164952 atom's coodinates is 145.36700 69.30580 82.64090, which is within the boundaries. But when I change my boundary to ppp(sss originally), the error disappeared.

I'm a bit confused. What are you trying to do? are you interested in bulk calculations, or is your system supposed to be finite (f, s or m)?
Setting you boundary to ppp does not really "fix" your problem, if your system is meant to be finite, because atoms in an infinitely periodic system will simply be mapped into the unit cell.
If your system is meant to be non-periodic, scan your atom coordinates in the data file to make sure all of them are within the specified boundaries.

AJB