[lammps-users] Silica Simulation (BKS)


I am trying to simulate silica with the BKS potential [PRL 64, 1955 (1990)]. The input file appears below. After I read a configuration I made (header below), the temperature goes from 300 K to ~2000 K in ~1 ps, and stays at that high temperature. Any ideas about why this is so? I've tried different pppm and ewald settings, and also tried both a cristobalite structure and an amorphous sample without success.

Any comments and suggestions are welcomed. Thanks in advance.



If your system is in a hi-energy config initially and you
run NVE then the temp will rise (until potential and kinetic
energy is equi-partitioned), then stay there. Use a thermostat
if you want to adjust the T.