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