spall_in.in

# Nuwan Dewapriya (2021/05/17)

# ------------------------ INITIALIZATION ----------------------------
units 		real
boundary	p p p
atom_style	full

# ----------------- Interaction potential definition-----------------

processors 	1 * *
read_data 	"polyurethane_60nm.data"
include         "polyurethane_60nm.params"
kspace_style	pppm 1e-06

# ----------------- Minimize Section -----------------

min_style          cg
min_modify         dmax 0.1
minimize           1e-8 1e-10 20000 50000
reset_timestep     0


variable tstp equal 0.1
timestep ${tstp}
variable tdamp equal "v_tstp * 100"


fix  	1 all nve
fix  	2 all langevin 300 300 ${tdamp} 90429997

thermo 1000

run 100000

unfix 2


#--------------------COMPUTE CHUNK-----------------------

compute		ch_id all chunk/atom bin/1d x lower 10 units box

fix 	    	ave_ch all ave/chunk 1 100 200 ch_id density/mass file density.out

dump      	1 all atom 100000 shock_movie.lammpstrj


#--------------------define piston-----------------------

region 		piston block INF -580 INF INF INF INF units box
group          piston region piston


#-------------- Shock -------------------------------------------

fix move_pist piston move linear 0.02 0 0 units box

run            100000

unfix move_pist

run            400000