Some errors with comb3 calculation

Thank you all!

I have solved this problem and the code is running well now. I have a suggestion about this situation that when we use comb3 potential to calculate we should always be careful with the “fix qeq/comb” command. For example where should we insert this command line in script or how to set the parameters in this command line.

I just add this command line in the wrong position in my script and the calculation can`t go on. Also 1e-3 is the precision we usually use. Be careful to it.

I hope it will help

Ximeng