I have been working with Lammps for over a month now, but I still have the frequent problem that LAMMPS seems to be unable to track all my atoms.
This results in either an “ERROR: Lost atoms” or “ERROR: Out of range atoms - cannot compute PPPM”.
Now I am starting out with a random glass composition (atoms I randomly place in a box, at a minimum distance of 1Angstrom) at 5000K and then cooling to 300K.
I have tried to use fix nve/limit 0.1 to restrict movement, but as soon as I leave that regime (after 20k timesteps or so) and switch to nvt or npt, I get the aforementioned error. Neither “minimize”, "neigh_modify or “fix mytime all dt/reset 10 1.0e-7 0.001 0.2 units box” commands fixed my problems
Bizzarrely, I could run simulations using an old datafile where I had basically placed atoms in a pseudo-crystal structure (Si-O cubic and then replaced atoms with Na to get my desired composition). This seems to be closer to equilibrium, as I get it to run (with some of the aforementioned commands) to completion.
I have attached one of the simulations I would like to run that crashes due to lost atoms.
Any help would be greatly appreciated!
30percentNaO2.data (334 KB)
30percentNaO2.input (12.1 KB)
OOpotentials.data (37.9 KB)
SiOpotentials.data (38.3 KB)