[lammps-users] Nose/Hoover drag in LAMMPS

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1

Hi,

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.

Thanks
Miguel

2

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.

Steve