# sample LAMMPS input script for relaxation of SWCNT


units metal
atom_style atomic

boundary p p p
newton on

dimension 3

read_data 1tube.txt

pair_style      airebo 3.0 1 0
pair_coeff      * * CH.airebo C C C C C C C

neighbor 2.0 bin
neigh_modify delay 1

timestep 0.00001
thermo_style custom step pe etotal press temp time
thermo 500

#restart 50000 NICYCLESTAT.STA


dump SWCNT all xyz 1000 SWCNT.xyz


min_style cg
#minimize 1.0e-6 1.0e-6 1000 10000

velocity all create 100.0 49284121
fix all all nve 


run 100000

undump SWCNT
unfix all