# ----------------------Initialize Simulation--------------------------
units		metal
atom_style	atomic
boundary	p p p

# -------------------------Define Variables----------------------------

variable	stemp equal 800.0
variable	myseed equal 747832
variable	time_step equal 0.001

variable	tdamp equal "v_time_step*100"        # DO NOT CHANGE
variable	pdamp equal "v_time_step*100"       # DO NOT CHANGE

timestep	${time_step}                         # DO NOT CHANGE

# ---------------------------Create Atoms------------------------------

read_data	bc.go.data

# ------------------Define Interatomic Potentials--------------------

pair_style	table linear 1000

pair_coeff	1 1 pair.table EN1
pair_coeff	1 2 pair.table EN2
pair_coeff	1 3 pair.table EN3
pair_coeff	1 4 pair.table EN4
pair_coeff	1 5 pair.table EN5
pair_coeff	1 6 pair.table EN6
pair_coeff	1 7 pair.table EN7
pair_coeff	2 2 pair.table EN8
pair_coeff	2 3 pair.table EN9
pair_coeff	2 4 pair.table EN10
pair_coeff	2 5 pair.table EN11
pair_coeff	2 6 pair.table EN12
pair_coeff	2 7 pair.table EN13
pair_coeff	3 3 pair.table EN14
pair_coeff	3 4 pair.table EN15
pair_coeff	3 5 pair.table EN16
pair_coeff	3 6 pair.table EN17
pair_coeff	3 7 pair.table EN18
pair_coeff	4 4 pair.table EN19
pair_coeff	4 5 pair.table EN20
pair_coeff	4 6 pair.table EN21
pair_coeff	4 7 pair.table EN22
pair_coeff	5 5 pair.table EN23
pair_coeff	5 6 pair.table EN24
pair_coeff	5 7 pair.table EN25
pair_coeff	6 6 pair.table EN26
pair_coeff	6 7 pair.table EN27
pair_coeff	7 7 pair.table EN28

run 	      0
variable	E equal pe
variable 	N equal atoms
print       "The number of atoms is $N and the system energy is $E."

group	O type 5 6 7
# -----------------------------Relax--------------------------------
neighbor	2 bin
neigh_modify	delay 5 check yes

minimize	1.0e-16 1.0e-16 1000 100
min_style	cg

# -------------------------Equilibration----------------------------

reset_timestep	0

velocity	all create ${stemp} ${myseed} mom yes rot no 
fix	NPT all npt temp ${stemp} ${stemp} ${tdamp} iso 0.0 0.0 ${pdamp} drag 1.0

thermo		1000

thermo_style		custom step temp etotal pxx pyy pzz lx ly lz

thermo_modify	lost ignore flush yes

dump	1 all atom 1000 bc_w1_dump.ybco

run	100000

variable	tmp equal "lx"
variable	L0 equal ${tmp}
#print	"Initial Length, L0:${L0}"


undump	1
unfix	NPT