Dear Ray,
Thank you for your suggestion. I did remove fix heat command and only use all nve to test my model. I found that the water temperature and energy rised continuously as the same, the dE/dt is around 0.125eV/ps. Maybe sth wrong with my structure or model?
Best,
Qun
Ray Shan <rshan@…1795…>
2018年10月5日 下午8:52 (2天前)
发送至 我、 lammps-users@…48…eforge.net
Sorry – minor correction: fix heat does add heat (kinetic energy) to the system so it alters dynamics. Remove fix heat and see if you can conserve energy. If yes, add fix heat and examine your fix heat command.
Ray