[lammps-users] Can Lammps perform a shear-deformation of the rectangular cell?

Hi, Everybody

I just begin to use LAMMPS on dislocation mobility in BCC metal. In order to investigate the mobility, I need to induce strain on the whole cell with periodic boundary condition. That means the 3 basis vectors of the cell are not orthogonal anymore. That’s called “shear-deformation”. Can Lammps perform energy-minimization with this shear-deformed-cell with periodic boundary condition?

Thank you so much

Best Regards


LAMMPS should be able to perform a minimization for a particular
value of strain. I.e. if you input a problem (in a data file)
with a non-orthogonal box and atoms, it will relax the atoms.

But there is currently no option to shear the system (change the
box) dynamically. We plan to release a dynamic deformation fix
in the next month or so.