I have met with an error “Fix npt/nph has tilted box too far in one step - periodic cell is too far from equilibrium state”. I have tried to adjust the parameter in this command but is of no use. Can someone give me some ideas about solving this error?
Can you please explain a bit what kind of system you are simulating, why you chose the fix npt/nph settings you are using and provide a minimal/simple example input that reproduces this error quickly?
Thanks for the reply, I have solved the problem by adding a minimization command. However, I have another question about bond and potential. I am simulating the change of graphite. The potential I am using is Tersoff, and do I have to define the parameters of bonds, angle, and dihedral?
Please read the documentation of pair style tersoff carefully and post a suitable new question with a new subject if you still have questions after that.