Basics of MD

Dear LAMMPS users,

I am new to Molecular Dynamics simulation. Many processes are unrealistic in MD simulations. For e.g. I have observed that during heating or cooling of a specimen, large heating/cooling rates are applied (10^12 K/s) and still considered as slow cooling. Why?

Kindly explain.

Typically b/c the MD timsteps is short, e.g. 1 fs,

and it takes too long to run simulations with smaller

heating/cooling rates.

You can estimate this yourself as a back-of-the-envelope

calculation. Use 1 us of CPU time per atom per timestep

as a good single-CPU estimate for the cost of a LJ simulation.