Problems in minimizing a polymer in Lammps

Hello, how are you? I’m trying to simulate a polymer with a polymerization degree equal to 8500. Basically I use python files to create a .sh input and run the moltemplate to create the chain. So far so good… An .in file is created and used as input to lammps, however I can’t get satisfactory results in the minization, I get the error: ERROR on proc 0: Neighbor list overflow, boost neigh_modify one (src /npair_half_bin_newton.cpp:157). I tried to follow lammps suggestion to use the neigh_modify command but I also got the same error. I believe my system has many atoms, would anyone know how to get around this?


Unless you have a very high density or use an extremely large cutoff, the default settings for the neighbor lists are comfortably sufficient for typical molecular or atomic systems.

Thus the error reported is more likely a symptom of some other problems, e.g. incorrect box dimensions, bogus coordinate data that can trigger this error message as well, since LAMMPS cannot tell whether the input data it gets is intentional or not.

I suggest you save a dump and examine the output graphically. As Axel pointed out, this kind of errors is usually due to some weird problem with the initial guess of your sample.
Good luck!