[lammps-users] An error command with fix press/berendsen

Hi there,

I’ve tested NPT simulation using fix temp/berendsen and fix press/berendsen.
My simulation implements NVT simulation first using fix temp/berendsen followed by NPT simulation with adding fix press/berendsen.
During the NVT simulation, it works well.
But when fix press/berendsen is added, then following error occurs
" Computed temperature for fix temp/berendsen cannot be 0.0 "
The same error also occured when fix temp/rescale was used with fix press/berendsen command to control the temperature and pressure.

Does anyone know the mistake of my script?

Following is my input script.

Regards.

If the temperature goes to 0, then it is an error. Temp/berendsen
can’t use such a T. So you need to figure out why it went to 0.
Printing out thermo every step should help you see what the
temp is doing.

Steve

2009/12/6 Seunghwa <[email protected]…1440…>