Dear LAMMPS users simulation goal: In LAMMPS, I’m studying the stability of a model under high temperatures (1000 K-2000 K) ; raising the temperature and observing the system reaction after relaxation. Once some certain number of bonds break, the assigned temperature is considered as the critical temperature of thermal stability. ecnountered issue: At some points, it was observ…

I use “mpirun -np 4 lmp -sf gpu -pk gpu 1 -in run0.txt” to simulate a long polymer chain(negative charge -60) and Na+ ions in Vacuum, NVT conditions. There are 1616 atoms in total. In the middle of the run, I got error: Too many neighbors on GPU. Use neigh_modify one to increase limit. As I check the trajectory in VMD, before the errors, the Na+ ions fly away from the polymer and…

Hi all, When I was trying to use the following code to extract variables in LAMMPS in PyLammps, running with multiple core using mpirun -np 4 python3 extract_variables.py: from lammps import PyLammps L = PyLammps() L.variable("a equal 1") a = L.variables["a"] I receive complain from python on my screen output TypeError: 'NoneType' object is not subscriptable (please see the att…