Issue with fix rigid

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1

Dear Lammps Developers and Users:

I use Lammps (7Jnu13) to simulate 4 Silicon nanoparticles in a box, as rigid bodies. I executed 2ns MD run: 1ns using “fix rigid/nvt” and 1ns “fix rigid/nve”.
While visualizing resulted trajectory using VMD, I observe that particles move for 1ns (for “fix rigid/nvt”) and next 1ns, it remains (almost) stationary, running with “fix rigid/nve” and Langevin thermostat.
Does anyone tell what is the issue with my i/p deck or “fix rigid/nve”?
Please find attached input and data file.

(Please remove “.txt” from file names before running Lammps job esp from data file.)

Warm Regards
Amit N Harode
CR Labs

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in.lmp.txt (1.38 KB)

data.SiNPpass6A.txt (129 KB)

2

Dear Lammps Developers and Users:

I use Lammps (7Jnu13) to simulate 4 Silicon nanoparticles in a box, as
rigid bodies. I executed 2ns MD run: 1ns using "fix rigid/nvt" and 1ns "fix
rigid/nve".
While visualizing resulted trajectory using VMD, I observe that particles
move for 1ns (for "fix rigid/nvt") and next 1ns, it remains (almost)
stationary, running with "fix rigid/nve" and Langevin thermostat.
Does anyone tell what is the issue with my i/p deck or "fix rigid/nve"?

i think the problem is not in LAMMPS, but in your expectations. a
nose-hoover thermostat and a langevin thermostat model something different.
i see nothing unexpected when i run each variant for a few 1000 steps.

axel.