Pressure output difference between vasp and lammps

[wankiwi]

Hello everyone, I have trained a model, which has a good performance on energy, force, and virial test. But I found there is a difference in the pressure output for NVT simulation of the same system.

============VASP============
external pressure = 6.34 kB #virial Pullay stress = 0.00 kB

kinetic pressure (ideal gas correction) = 4.02 kB #kinetic
total pressure = 10.36 kbar
volume of cell : 2803.08

1 T= 300. E= -.11895420E+04 F= -.12000897E+04 E0= -.12000897E+04 EK= 0.10548E+02 SP= 0.00E+00 SK= 0.00E+00

============LAMMPS============
Step Temp PotEng KinEng TotEng Press Density Volume
0 300 -1199.4297 10.547628 -1188.8821 3936.9543 0.97116729 2803.08

Here, the pressure of VASP is 10.36 kbar, while is 3.9369543 kbar in LAMMPS. What's the reason? If the two software have different methods for calculating pressure, how can they convert each other?

Thanks in advance for your kindly reply.

[wankiwi]

Sorry, I just found out that I made a mistake where the accuracy of computing AIMD is not consistent with the accuracy of training dp, it has a very large effect on virial tensor which cause a big difference in output pressure.