[lammps-users] Shear stress tensor and periodic boundaries in a triclinic box

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1

Hi Steve,

Happy Holidays!

I have a cubic simulation box and I use fix deform xy to tilt the
simulation box. I then unfix the fix deform and run a simple nvt with
langevin thermostat. I did thermo_style custom to get Pxx,PYY,Pzz,Pxy,Pxz
and Pyx. How is the shear tensor computed for triclinic boxes? Is it equal
to Pxy?

Furthermore,how does lammps handle periodic boundary conditions in a
triclinic box because I want to check bond lengths from dump files.

Thanks.

Jan-Michael

2

A tilted tricilinic box is just a periodic box. Image
flags are handled the same. The Pij values
are still the pressure or stress tensor. I don't
know what you mean by a shear tensor, other
than the shape of the box, which you already know.

Steve