LAMMPS Minimization

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1

Dear All

I use LAMMPS minimize command for minimising my binary system (50:50 mixture) of LJ particles. The command I use is

minimize 1.0e-4 1.0e-6 1000 1000

When I take the minimized configuration from LAMMPS and minimize it again using my self written code, I find that the system minimizes itself again. I tried to change the etol, ftol etc and did the same steps but found that the system again goes for minimisation. Could anyone tell me what can be the reason for this?

2

Does it minimize further if you run “minimize” twice with LAMMPS?

After the first minimize are the reported energy/forces within the
tolerance you specified? Are those energy/forces duplicated in
your code? If so, why does it continue to minimize further if
the initial energy/forces are already within tolerance?

Steve