[lammps-users] Question about simulating sublimation using Lammps

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1

Hi everyone:
I encountered one problem when I was using Lammps to simulate the sublimation of one solid material.
The problem is, due to the sublimations, the system losses some atoms, however, I am using ‘fix nvt’ command for the
temperature control and the number of atoms is supposed to be a constant number for nvt. Now I want to only control and calculate the temperature of
the steady atoms (not flying away). Could you give me some ideas?

Thanks

Xu

2

If you want to use Nose/Hoover and are losing
atoms, then live with the fact that it is slightly
non-rigorous. If you are losing a small number
out of a large set, then it likely doesn't matter.
Or use a different thermostat:
http://lammps.sandia.gov/doc/Section_howto.html#4_16

And be sure to set compute_modify dynamic yes, for
whatever temperature you compute in a thermostat
so that T does account for a changing number of atoms.

Steve

2009/12/3 huangxu <[email protected]...>: