Hi，
Thank you for your help!
The input script and corresponding data file are shown in the attachments.
Jia Wang
------------------ Original ------------------
in.NaCl0502 (1.71 KB)
systemNaCl.data (5.81 KB)
216 atoms is tiny - things will fluctuate. I would build
a system that you can run with NVE in a stable manner
near a prescribed temperature, before worrying about
NVT or NPT.
Steve