# Name of the script - Example

units		metal
atom_style	atomic
boundary	p p p
pair_style	sw

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 3  &  
				0 4 


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

#read_restart   dump.90000.restart
#create_atoms 1 single 10 19 10
#create_atoms 1 single 10.87 11.16 10.87 units lattice
#fix 1 all deposit 1 1 500000 12345 region myreg global 10.875 11.16 10.875 vz 0 -11.7 units lattice

create_box      1 myreg
create_atoms    1 region myreg	
create_atoms    1 single 10.87 11.16 10.87 units box
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 <> 193 385


#----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        0.0001                           
neighbor        0.2 bin                             
neigh_modify    every 1 delay 10 check yes

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


fix 1 mobile nvt temp 300.0 300.0 5000.0    ##Thermo_style dumps only the temp pertaining to the mobile compute group.



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

dump        myDump2 all xyz 20 dump.movie.xyz


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


#min_style cg
#minimize 1e-25 1e-25 5000 10000
thermo_style	custom step temp press pe ke etotal 
thermo  100

run	350000