Dear lammps users,

I have some questions concerning energy minimization. I know that unlike “fix nve” which do time integration, “minimize” find the nearest pe-minimum geometry. They both let the system transform to a lower potential energy configuration, so could I fix nve and do minimize in loops at the same time? After “minimize”, force calculated will be zero? If I want to get strain-stress property of the system, I should not use “minimize” in the loading procedure, right?

Thank you so much.

Best regards,

Michelle

Dear lammps users,

I have some questions concerning energy minimization. I know that unlike

"fix nve" which do time integration, "minimize" find the nearest pe-minimum

geometry. They both let the system transform to a lower potential energy

configuration, so could I fix nve and do minimize in loops at the same time?

no. allso, fix nve does not remove energy from the system, so potential

energy is converted to kinetic energy or vice versa. to get to a minimum

from this, you have to remove (kinetic) energy.

After "minimize", force calculated will be zero?

sometimes.

If I want to get strain-stress property of the system, I should not use

"minimize" in the loading procedure, right?

have you had a look at some papers where people describe how they computed

such properties?

axel.

Thank you for your advice.