[lammps-users] Why the initial value of pressure of the system is too high?

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1

Dear everyone:

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.
Sincerely
Lin Yuan
November 10, 2006

2

All the thermo values are instantaneous (computed on the current shapshot),
except for the ave options in thermo custom. Whatever system
you are running, the 6GPa value should be correct for the
config you are stating from.

Steve