# General settings

variable casename index deform.4M
log log.${casename}                      #####CHECK

dimension 3
boundary s s p                           #####CHECK
units lj
atom_style atomic

lattice fcc 1.0

# Define interactions
pair_style lj/cut 2.5
read_data data.4M
pair_coeff 1 1 1.000000 1.000000  2.5
pair_coeff 2 2 0.500000 0.880000  2.2
pair_coeff 1 2 1.500000 0.800000  2.0
pair_modify shift yes

### Define BOUNDARY ends

region 1 block 300.00 INF INF INF INF INF units box
region 2 block INF -300 INF INF INF INF units box

region 3 block  INF   0.0  200.0 INF  INF INF units box
region 4 block  0.0   INF  200.0 INF  INF INF units box

group right region 1
group left  region 2
group boundary union right left
group mobile subtract all boundary
group  notch1 region 3
group  notch2 region 4
thermo 1


fix new all nve
#run 5000
neigh_modify exclude group notch1 notch2 
 
#compute kenrg mobile ke/atom
#compute str mobile stress/atom pair

dump ans all custom 6000 ${casename}.lammpstrj tag type x y z

fix bnd boundary setforce 0.0 0.0 0.0

velocity right set   0.0  +0.02  0.0 sum no units box
velocity left  set   0.0  -0.02  0.0 sum no units box


run   600000
#minimize 1.e-6 1.e-6 10000 10000

write_restart restart.${casename}.latest