Regarding Temperature of atoms

Hi all,

During equilibration of atoms, temperature of the atoms should be constant or fluctuate through a small value about the given temperature. However, in my case, it is drastically coming down for initial 100 timesteps and then slowly coming to a constant value after few thousands of steps. What could be the reason?

##Equilibration of cu

#material: Cu

#Pot.: EAM

velocity all create 300 58142275 temp new

fix 1 all npt temp 300 300 0.1 iso 0.0 0.0 1

#output

0 300
20 286

40 209

100 80

300 203

1000 230

1500 270

2000 302

then fluctuating about 300K.

Hi all,

During equilibration of atoms, temperature of the atoms should be constant
or fluctuate through a small value about the given temperature. However, in
my case, it is drastically coming down for initial 100 timesteps and then
slowly coming to a constant value after few thousands of steps. What could
be the reason?

your system is equilibrating.

axel.