I was wondering if someone had any insight as to why a simulation would be stable during a box/relax minimization and NVT ensemble, but then immediately crash during an NPT ensemble. The errors I get during the NPT run are typical of an unstable simulation: segmentation fault, and non-numeric pressure. But the structure and simulation are completely stable during NVT.
My only guess is that it is due to the reaxFF potential used, however, I know that others have had no issue using the same reactive force field for npt simulations of alpha quartz. I have attached an input and output file. If you have any insight please let me know.