# Input file for uniaxial tensile loading of single crystal aluminum
# Mark Tschopp, November 2010

# ------------------------ INITIALIZATION ----------------------------
echo            both

variable        x_velocity equal 10.0
variable        tensile_velocity_run equal 1

variable        thermo     equal 200
variable        ftol       equal 1e-10
variable        etol       equal 1e-6
variable        fiter      equal 20000
variable        eiter      equal 20000
variable        Minidump   equal 500

variable        NumDeformloop equal 2000
variable        timestep   equal 0.001
variable        temperature equal 0.1
variable        TempWindow equal ${temperature}*0.05
variable        terun      equal 30000

variable        StepIncr   equal 1
variable        AvgSteps   equal 500
variable        LoopTerun  equal 1000
variable        DumpStep   equal ${LoopTerun}+1

variable        Num        equal 0

variable        latconst   equal 3.52
variable        cnacutoff  equal 2

variable        fu         atom  f_3[2]
variable        fl         atom  f_4[2]

variable        Nx         equal 5
variable        Ny         equal 3
variable        Nz         equal 2

variable        xdim       equal ${Nx}*${latconst}*sqrt(3)
variable        ydim       equal ${Ny}*${latconst}*sqrt(6)
variable        zdim       equal ${Nz}*${latconst}*sqrt(2)

variable        xspacing    equal ${xdim}/${Nx}/${latconst}
variable        yspacing    equal ${ydim}/${Ny}/${latconst}
variable        zspacing    equal ${zdim}/${Nz}/${latconst}

variable		u 			uloop 50

variable        ydimby2       equal ${ydim}/2


variable 	yfin	equal ${ydim}+5
variable u_x equal ${xdim}/2



units           metal
boundary        p p p
atom_modify     map array
atom_style      atomic
atom_modify	sort 0 0.0
read_restart		restart.initial remap



pair_style      eam/alloy
pair_coeff      * * ni1.set Ni Ni


neighbor        0.3 bin
neigh_modify    every 10 delay 0 check yes


compute         csp all centro/atom fcc
compute         cna all cna/atom    ${cnacutoff}
compute			eng all pe/atom 
compute 		eatoms all reduce sum c_eng

variable		temp equal lx
variable 		c equal ${temp}-4

reset_timestep 	0
timestep		 0.01

region          left_surface block INF 4 INF INF INF INF units box
region          right_surface block ${c} INF INF INF INF INF units box
group           left_surface region left_surface
group           right_surface region right_surface
group           nonnebatoms union left_surface right_surface
group           nebatoms subtract all nonnebatoms

fix 5			left_surface setforce 0.0 0.0 0.0
fix 6 			nebatoms neb 0.05


thermo		5000

thermo_style    custom step temp lx ly lz ke pe

dump		3 nebatoms atom 75000 dump.neb.$u
dump		4 nonnebatoms atom 25000 dump.nonneb.$u

min_style	quickmin

neb		0 0 60000 60000 4000 final final_d.426.dump