in.line.srd
ba444a4c6bfflammm-master

in.line.srd
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			# 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

lammps/examples/ASPHERE/line/in.line.srdba444a4c6bfflammm-master

in.line.srdView Options

lammps/examples/ASPHERE/line/in.line.srd
ba444a4c6bfflammm-master

in.line.srd
View Options