I tried to simulate a silica nanoparticle with lammps but it appears the error: lost atoms: original # current #… What does it mean generally for a system of 300-400 atoms, particularly for a sphere with silicon and oxygen atoms???
I tried to simulate a silica nanoparticle with lammps but it appears
the error: lost atoms: original # current #… What does it mean
generally for a system of 300-400 atoms, particularly for a sphere
with silicon and oxygen atoms???
giannis,
it usually means that you made a mistake in your input.
this is a common error. check out the documentation and the
mailing list archive.
cheers,
axel.
It seems that in your case the initial configuration of atoms may not be proper. Excessive force applied to some atoms may let them fly out of the designated box.
I met the same error in a polycrystalline structure where atoms are too close in grain boundaries. I basically used the command line ‘thermal_modify lost ignore’ to let them go. But your structure may not work if you ignore those atoms.
I also met the ‘lost atom error’ when I used parallel computation in an amorphous structure but it disappeared when I submitted to job to only one CPU.
It would be great if Lammps can supply an option that we can constraint the maximum moving distance each step during energy minimization.
Yujie