Mariah Ha

Thank you for the reply. Yes I changed the simulation time but kept the autoshut off level the same 1e-05. When I set the simulation time to 2000 ps the autoshutoff is around 4e-05, so I increased the simulation time to 3000ps to see what is the exact time the simulation will terminate , and thought I could record something around 2400ps . However, this did not happen, and I noticed that the shutoff level showed that strange increase at some point of the simulation, after 2000ps. Does it mean that the simulation time I set is too long? But why it did not just shut when the simulation is around 2400ps or so ?