# Example simulations
label startloop1
variable imax equal 20 # number of independent simulations
variable i1 loop ${imax}

clear

atom_style      atomic
units           metal
boundary        p p s
neighbor        3.0 nsq
neigh_modify    check  yes

variable        N equal 1
variable        T equal 500
variable        F equal 0.010000     # normal driving force
variable        S equal 0     # shear driving force
variable        alpha equal  1.007076  #thermal expansion at $T K
variable        L equal 4.05*${alpha}
variable        R equal ceil(random(1,1000000000,$N)/100000.0)

read_data       rstruct_S3_fcc_N11_8_5_Al_M99_201228.432.data

# define two ends
group		left type 4
group		right type 5

#pair potential
pair_style      eam/alloy
pair_coeff      * * Al99.eam.alloy Al Al Al Al Al

timestep     0.001
thermo       1000

# initial velocity
velocity     all create $T $R mom yes rot yes dist gaussian

fix          NVE all nve

#change cutoff and orientation file at certain temperature
fix          eco all orient/eco $F 0.25 $L S3_fcc_N11_8_5_Al_M99_201228_500K.eco

variable   t   equal step/1000

#compute completeness of GB migration
compute avefgb all reduce ave f_eco[2]
variable complete equal abs(c_avefgb)

#output
fix extra all print 1000 "$t $T" file ${i1}.output screen no

thermo_style custom step temp etotal press vol v_complete

#run simulation - run in 10000 step increments until numSteps=400000 is reached
label startloop2
variable i2 loop 40
  run 10000
  if "${complete} > 0.95" then "jump SELF break"
next i2
jump Random_walk.in startloop2
label break
variable i2 delete

next i1
jump SELF startloop1

print "ALL DONE"