I know we may get the stress value of the system by calculation of pressure which can be get by thermo_style command. But when we do the simulation of shear example. I notice the initial pressure value is too high when the strain is 0. The value of stress is 6GPa. Why?
So I wonder whether we should divide the stress value by some MD steps. For example, we should get the right pressure value which divided by 250 MD steps. I am wrong or right? How should we get this value in LAMMPS?
Thank you very much.
November 10, 2006