# Aspherical shear demo - 2d line boxes, solvated by SRD particles

units		lj
atom_style	line
atom_modify	first big
dimension	2

read_data	data.line.srd

# add small particles as hi density lattice

lattice		sq 0.4
region		plane block INF INF INF INF -0.001 0.001
lattice		sq 10.0
create_atoms	2 region plane

group		big type 1
group		small type 2
set		group small mass 0.01

# delete overlaps
# must set 1-2 cutoff to non-zero value

pair_style	lj/cut 1.5
pair_coeff	1 1 1.0 1.0
pair_coeff	2 2 0.0 1.0 0.0
pair_coeff	1 2 0.0 1.0

delete_atoms	overlap 1.5 small big

# SRD run

reset_timestep	0

velocity	small create 1.44 87287 loop geom

neighbor	0.3 bin
neigh_modify	delay 0 every 1 check yes
neigh_modify	exclude molecule big include big

comm_modify	mode multi group big vel yes
neigh_modify	include big

# no pairwise interactions with small particles

pair_style	line/lj 2.5
pair_coeff	1 1 1.0 1.0 1.0 1.0 2.5
pair_coeff	2 2 0.0 0.0 0.0 1.0 0.0
pair_coeff	1 2 1.0 0.0 0.0 1.0 0.0

# use fix SRD to push small particles out from inside big ones
# if comment out, big particles won't see SRD particles

timestep	0.001

fix		1 big rigid molecule
fix	        2 small srd 20 big 1.0 0.25 49894 &
		search 0.2 cubic warn 0.0001 shift yes 49829 &
		overlap yes collision noslip

fix		3 all deform 1 x scale 0.35 y scale 0.35
fix		4 all enforce2d

# diagnostics

compute		tsmall small temp/deform
compute		tbig big temp
variable	pebig equal pe*atoms/count(big)
variable	ebig equal etotal*atoms/count(big)

compute		1 big erotate/asphere
compute		2 all ke
compute		3 all pe
variable	toteng equal (c_1+c_2+c_3)/atoms

thermo		1000
thermo_style	custom step temp c_tsmall f_2[9] c_1 etotal &
		v_pebig v_ebig press
thermo_modify	temp tbig

compute		10 big property/atom end1x end1y end2x end2y

#dump		1 all custom 500 dump1.atom.srd id type x y z ix iy iz
#dump		2 all custom 500 dump1.line.srd id type &
#		c_10[1] c_10[2] c_10[3] c_10[4]

run		10000

#undump          1
#undump          2
unfix		3

change_box      all triclinic

fix	        2 small srd 20 big 1.0 0.25 49894 &
		search 0.2 cubic warn 0.0001 shift yes 49829 &
		overlap yes collision noslip tstat yes

#dump		1 all custom 500 dump2.atom.srd id type x y z ix iy iz
#dump		2 all custom 500 dump2.line.srd id type &
#		c_10[1] c_10[2] c_10[3] c_10[4]

fix		3 all deform 1 xy erate 0.05 units box remap v

run		40000