in

units           metal

boundary s s p 

#######################################

variable cylR equal 300 ##Radius of the cylinder sample

variable cylH equal 100 ## Height of the cylinder

variable initialWallR equal ${cylR}+10 ## Initial radius of the potential surface

variable vshrink equal 6 

######################################

lattice bcc 3.008 

region  SimBox block -400 400 -400 400 0 ${cylH} units box

create_box 2 SimBox

#Define sample

region myCyl  cylinder z 0 0 ${cylR}  0 ${cylH} units box  

create_atoms 1 region myCyl basis 1 2 basis 2 1

region myCyl_del  cylinder z 0 0 100  0 ${cylH} units box

delete_atoms region myCyl_del 

mass 1 58.6934    #Ni

mass 2 47.867      #Ti

set type 2 type/fraction 1 0.04 1000000

write_data NiTi.xyz

#Choose potential

pair_style eam/fs

pair_coeff    * * NiTipotential2.eam.fs Ti Ni

# Setup output

thermo           100 

thermo_style      custom step temp press pxx pyy pzz vol fmax

thermo_modify     norm no

#compute local atom state

compute         virialStress    all stress/atom  NULL virial   ###Not include ke part

compute         k all ke/atom

compute         p all pe/atom

#minimize

min_style cg

minimize 1.0e-15 1.0e-15 10000 10000