[lammps-users] Change the box size when using "Minimize" command

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1

Hi Dear All,

I am now using “Minimize” command to minimize the potential energy of a box of atoms.

The box is a 3D cube with x, y, and z direction. The boundary style is: x - periodic, y and z - non-periodic and shrink−wrapping.

I wonder that if there is a command that can change the box size in x direction (the periodic direction) every “Minimize” step to keep the pressure (stress) in x direction to be zero?

Thanks a lot.

-Zhi

2

No - the LAMMPS minimizer does not yet have that option.
You can do a loop where you minimize, change box size, minimize,
change, etc.

Steve