Hi, I am a newbie, in my simulation project I should keep the temperture that fluctuate around 300K. But when i ran the simulation, the temperture ontinuously from room temp up to 1000K or more in spite of i used the NVT, NPT code
I agree with Zhe's response. I would like to add that this issue may also be due to not using the correct damping parameters, i.e., Tdamp and Pdamp. You may want to read the information given in the blue boxes of LAMMPS manual regarding Nose-Hoover thermostat and barostat: https://lammps.sandia.gov/doc/fix_nh.html
For instance, if you are using the "metal" units and a timestep of 0.002 ps, you should use a value of Tdamp close to 0.2.