[lammps-users] Equilibration problem

Are you saying the temperature slowly climbs to 6000K and
would continue climbing if you ran longer, or
that the system equilibrates to 6000K and then it stays there,
while running NVE?


Hi Steve,

If I run an NPT followed by an NVE, the simulation temperature keeps on fluctuating at around 6400K; but for the above code with a NVE alone, the temperature keeps on climbing. How is this possible when I create velocities for the system at 300K??Any idea what is going wrong with the equilibration?

Nandu Gopan

I don't know - too big a timestp? Badly parameterized force field?