[lammps-users] Pressure units

I am doing simulations in both the nve essemble and the npt essemble and both runs fine. Seeing the log output i have a doubt about the units of the pressure.

My units system is ‘metal’ so the pressure is calculated in bars but the values in the output are so high.

is possible that this pressure units I am talking about are milibars instead bars?


Diego Delgado

Dear Diego,

Are you talking about fluctuations in pressure or average value of pressure (in output)?, the fluctuation is often quite higher than the average value of pressure in MD simulations.


Pressures are big, especially for solids. That's just MD.