Need help for NPT problem

That is a very bad idea. To learn MD properly, you need proper in-person guidance (at least for the initial time) from an experienced practitioner. Otherwise, you are going to make lots of trivial mistakes and not all of them will manifest in LAMMPS stopping or crashing. An online forum cannot replace that kind of tutoring and there is no proper textbook that contains all the little practical pieces of advice that you can only get from a practitioner. Doing MD simulations is as much a craft as it is a science.

Please don’t just take my word for it, but read from a person that has been there: How to calculate the amount of absorbed gas - #5 by srtee