When I changed to run NVE, the temperature increased from 6e-28 at the beginning to 9e-24 at last, and the pressure was keep constant as -906.21739.
In fact, I just want to relax a cubic sample to achieve required temperature of 300 K and required pressure of 0. According to the comments about fix npt on the lammps website, it should work when I use “fix 1 all npt 300 300 1 xyz 0 0 1 drag 2.2”. Is there any problem with other parameters in my input script file?
2008-11-25