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

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1

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.

2

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 <fafa77@…1440…>