Fe3O4 and reactive force field

Dear LAMMPS user

I have a question for the reactive force field. I want to do radiation damage on Fe3O4 using a reactive force field. My system size around 14nm (around 150000 atom). I use my desktop for simulation.

I just use LAMMPS input script (example for reax/c) for my system to run the simulation. I have observed my computer got hanged all the time then I tried a very small system around 500 atoms and it worked fine.

So for using the reactive force field, Do I need to use supercomputer?

Is there any other force field for Fe3O4 for observation of radiation damage?

From my experience, 4000 atoms is like the maximum number of atoms for

reactive system. It is quite slow.

Dear LAMMPS user

I have a question for the reactive force field. I want to do radiation damage on Fe3O4 using a reactive force field. My system size around 14nm (around 150000 atom). I use my desktop for simulation.

I just use LAMMPS input script (example for reax/c) for my system to run the simulation. I have observed my computer got hanged all the time then I tried a very small system around 500 atoms and it worked fine.

a simulation using pair style reax/c with this many atoms will allocate about 4GB of RAM. does your desktop have that much free RAM?

So for using the reactive force field, Do I need to use supercomputer?

not a supercompute, but a parallel HPC cluster, if you want to get a result in a reasonable amount of time. ReaxFF is a very complex force field and thus its computations are much more time consuming than for other force fields. about 100x more than a simple Lennard-Jones potentia, 50x more than an EAM model, and 33x more than a MEAM model.

Is there any other force field for Fe3O4 for observation of radiation damage?

that is a question that is best answered by doing a proper search of the published literature.

axel.