in.ge.vdos

# tensile deformation
#1 general
units		metal
dimension	3
atom_style      atomic
neighbor        0.3 bin

#2 structure
boundary	p p p
read_data	lammps.dat
mass		1 72.64


#4 potentials
pair_style      sw
pair_coeff      * * germanene.sw Ge

velocity  all  create  300 458127641 mom yes  rot yes dist gaussian
neighbor 2.0 bin
neigh_modify delay 3
fix getEqu  all  nvt temp 300 300 .5e-1
thermo 10000
timestep .5e-3
run 100000
unfix getEqu


reset_timestep    0
# -------------- Flux calculation in nve ---------------
fix nve all nve
#compute     myKE all ke/atom
#compute     myPE all pe/atom
#compute     myStress all stress/atom virial
#compute      jflux all heat/flux myKE myPE myStress
#fix ss all ave/correlate 5 20000 100000 vx vy vz type auto file j0jt.txt
dump lala all custom 1 v1.txt id type vx vy vz
run             100000