Is there anyway to define a variable that takes unwrapped coordinates?

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1

Dear lammps users,

I want to find the minimum and maximum values of coordinates of a group of atoms. Since the atoms cross periodic boundary, I need to access the unwrapped coordinates. One way which came to my mind was to use “compute property/atom xu” which defines a compute that produces per/atom vector of unwrapped x-coordinate. However, I can’t use this per/atom vector in special function of min(), since this function takes computes which produce global vectors. Is there any way to find minimum of unwrapped coordinates?

Regards,

Farshad

2

Dear lammps users,

I want to find the minimum and maximum values of coordinates of a group of
atoms. Since the atoms cross periodic boundary, I need to access the
unwrapped coordinates. One way which came to my mind was to use "compute
property/atom xu" which defines a compute that produces per/atom vector of
unwrapped x-coordinate. However, I can't use this per/atom vector in special
function of min(), since this function takes computes which produce global
vectors. Is there any way to find minimum of unwrapped coordinates?

compute reduce?

axel.