in.balance.bond.fast
db73eca29f59master

in.balance.bond.fast
View Options

			# 2d circle of particles inside a box with LJ walls

			variable b index 0

			variable x index 50
			variable y index 20
			variable d index 20
			variable v index 5
			variable w index 2

			units lj
			dimension 2
			atom_style bond
			boundary f f p

			lattice hex 0.85
			region box block 0 $x 0 $y -0.5 0.5
			create_box 1 box bond/types 1 extra/bond/per/atom 6
			region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
			create_atoms 1 region circle
			mass 1 1.0

			velocity all create 0.5 87287 loop geom
			velocity all set $v $w 0 sum yes

			pair_style lj/cut 2.5
			pair_coeff 1 1 10.0 1.0 2.5

			bond_style harmonic
			bond_coeff 1 10.0 1.2

			# need to preserve 1-3, 1-4 pairwise interactions during hard collisions

			special_bonds lj/coul 0 1 1
			create_bonds many all all 1 1.0 1.5

			neighbor 0.3 bin
			neigh_modify delay 0 every 1 check yes

			fix 1 all nve

			fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
			fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5

			comm_style tiled
			comm_modify cutoff 10.0 # because bonds stretch a long ways
			fix 10 all balance 50 0.9 rcb

			#compute 1 all property/atom proc
			#variable p atom (c_1%10)+1
			#dump 2 all custom 50 tmp.dump id v_p x y z

			#dump 3 all image 50 image.*.jpg v_p type bond atom 0.25 &
			# adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
			#variable colors string &
			# "red green blue yellow white &
			# purple pink orange lime gray"
			#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}

			thermo_style custom step temp epair press f_10[3] f_10
			thermo 100

			run 10000