Non-numeric atom coords - simulation unstable - Glass Simulations

Hello,

So I’m trying to do this simulation and I’ve retrieved the potentials from this paper:

B. Park and A. N. Cormack, “Molecular Dynamics Simulation of Alkali Borate Glass Using Coordination Dependent Potential,” MRS Proc. 455(September), 259 (1996) [doi:10.1557/PROC-455-259].

So I’m unsure on why this simulation is working if someone could give me a pointer I would really appreciate it. I’ve attached my files below.

in.B2O3 (1.09 KB)

data.B2O3 (86.3 KB)

Hello,

So I'm trying to do this simulation and I've retrieved the potentials from
this paper:

B. Park and A. N. Cormack, “Molecular Dynamics Simulation of Alkali Borate
Glass Using Coordination Dependent Potential,” MRS Proc. 455(September), 259
(1996) [doi:10.1557/PROC-455-259].

So I'm unsure on why this simulation is working if someone could give me a
pointer I would really appreciate it. I've attached my files below.

your time constant for the nose-hoover thermostat and barostat seem
very short (0.1 fs and 1fs), that can affect the stability of the
NH-integrator.
more typical are constants that are 4-5 orders of magnitude larger. if
you want to quickly transfer a lot of kinetic energy, you should use a
dissipative thermostat like one of the many langevin variants in
LAMMPS.

also, you are heating to a quite high temperatures. perhaps you need
to reduce the timestep to account for the faster motion of particles.

axel.

It ran fine without the “non-numeric atom coords” error with my 5Nov16 version.

What version of LAMMPS were you using?

Ray