# Name of the script - Example

units		metal
atom_style	atomic
boundary	p p f
pair_style	sw

###lattice diamond 5.4379
variable a equal 5.4379
lattice         custom $a               &
                a1 1.0 0.0 0.0          &
                a2 0.0 1.0 0.0          &
                a3 0.0 0.0 1.0          &
                basis 0.0 0.0 0.0       &
                basis 0.0 0.5 0.5       &
                basis 0.5 0.0 0.5       &
                basis 0.5 0.5 0.0       &
                basis 0.25 0.25 0.25    &
                basis 0.25 0.75 0.75    &
                basis 0.75 0.25 0.75    &
                basis 0.75 0.75 0.25

region 	myreg block		0 4 &  
				0 4 &  
				0 3

#--------Reading Configuration----------

create_box      1 myreg
create_atoms    1 region myreg
mass            1       28.06				


#------interaction coefficients e,sigma,cutouff----------

pair_style	sw
pair_coeff      * * Si.sw Si

#------defining groups of atoms for further processing----

group fixed id <= 192
group mobile id <> 193 384

#----initial velocity(changed from dist gaussian to units box or lattice since bulk Si)-----


velocity mobile create 300.0 4928459 dist gaussian


#-------neighbor list rebuild parameters----------

timestep        0.0005                          
neighbor        0.8 bin                             
neigh_modify    every 1 delay 10 check yes

#-------integration method(temp Tstart Tstop Tdamp)----------------


fix 1 mobile nvt temp 300.0 300.0 100.0   


#------output files-------------------------------

dump        myDump2 all xyz 20 dump.movie.xyz


#------making restart file-----------------------
restart 10000 dump.*.restart


#min_style cg
#minimize 1e-25 1e-25 5000 10000
thermo_style	custom step temp press pe ke etotal 
thermo  150

run	100000


unfix 1


timestep        0.0001                        
fix 1 mobile nvt temp 300.0 300.0 500.0
thermo 100
run 220000