# Aspherical shear demo - 3d triangle boxes, solvated by SRD particles

units		lj
atom_style	tri
atom_modify	first big

read_data	data.tri.srd

# add small particles as hi density lattice

lattice		sc 0.4
region		box block INF INF INF INF INF INF
lattice		sc 20.0
create_atoms	2 region box

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

communicate	multi group big vel yes
neigh_modify	include big

# no pairwise interactions with small particles

pair_style	tri/lj 3.5
pair_coeff	1 1 0.1 1.0
pair_coeff	2 2 0.0 1.0 0.0
pair_coeff	1 2 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 #langevin 1.0 1.0 0.1 12398 
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 0.6 y scale 0.6 z scale 0.6

# 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 f_1 c_tsmall f_2[9] temp press
thermo_modify	temp tbig

compute		10 all property/atom corner1x corner1y corner1z &
		corner2x corner2y corner2z corner3x corner3y corner3z

#dump		1 all custom 500 dump1.atom.srd id type x y z ix iy iz
#dump		2 all custom 500 dump1.tri.srd id type &
#		c_10[1] c_10[2] c_10[3] c_10[4] c_10[5] c_10[6] &
#		c_10[7] c_10[8] c_10[9]

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.tri.srd id type &
#		c_10[1] c_10[2] c_10[3] c_10[4] c_10[5] c_10[6] &
#		c_10[7] c_10[8] c_10[9]

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

run		40000
