# Name of the script - Example

units		metal
atom_style	atomic
boundary	p p f
pair_style	sw


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


read_data   StartingSi1.xyz
####read_restart dump.90000.restart
mass            1       28.06

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

pair_coeff      * * Si.sw Si

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

group fixed id <= 192
group mobile id <> 193 385
###group extra id <>384 385


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

#velocity mobile create 700.0 4928459 dist gaussian
#velocity mobile create 1000.0 4928459 dist gaussian
#velocity mobile create 1300.0 4928459 dist gaussian
velocity mobile create 700.0 4928459 dist gaussian

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

timestep        0.0005              ##Time in Pico-seconds for metal units
neighbor        0.2 bin                             					
##neigh_modify    every 1 check yes
neigh_modify every 1 delay 10 check yes

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

fix 1 mobile nvt temp 700.0 700.0 1000
 
#------making restart file-----------------------
restart 10000 dump.*.restart

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

dump myDump all custom 10 Starting.dump xu yu zu
dump    myDump2 all xyz 10 dump.Starting.xyz

thermo_style	custom step temp press pe ke etotal 
thermo  100

run	60000

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

unfix 1
timestep        0.005 
fix 1 mobile nvt temp 700.0 700.0 100.0
thermo 100
run     80000

unfix 1


timestep        0.009 
fix 1 mobile nvt temp 700.0 700.0 56.0
thermo 100
run 100000