[lammps-users] Nose/Hoover drag in LAMMPS


i’m a new user of LAMMPS and to test whether i’m running LAMMPS appropriately, i’m melting a 380-atoms Ni nanoparticle
with an EAM potential. Unfortunately, during an Nose/Hoover NVT run, T oscillates considerable. This is not desirable, as
i’m looking for the melting point, which requires increasing T in small increments, i.e. 25K, nearby the melting point.

I’m using the following commands:

fix 1 all nvt 300 300 0.5 drag 2.0

Still T oscillates very much.

Is there any way to avoid the large oscillations.


Did you start with your system at 300K (via the velocity command).
If not, you'll get bigger oscillations. You could try another thermostat,
e.g. Langevin, or run a bigger system, or run longer.