fix nve and minimize

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.