1# 2d SRD test: big + small particles 2 3units lj 4atom_style sphere 5atom_modify first big 6dimension 2 7 8# create big particles with sigma 1.0 9 10lattice sq 0.4 11region box block 0 10 0 10 -0.5 0.5 12create_box 2 box 13create_atoms 1 region box 14set type 1 mass 1.0 15set type 1 diameter 1.0 16 17group big type 1 18velocity big create 1.44 87287 loop geom 19 20# equilibrate big particles 21 22pair_style lj/cut 2.5 23pair_coeff 1 1 1.0 1.0 24pair_coeff 2 2 0.0 1.0 0.0 25pair_coeff 1 2 0.0 1.0 0.0 26 27neighbor 0.3 bin 28neigh_modify delay 0 every 1 check yes 29 30fix 1 big nve 31fix 2 all enforce2d 32 33run 1000 34 35unfix 1 36unfix 2 37 38# add small particles as hi density lattice 39 40lattice sq 0.4 41region plane block 0 10 0 10 -0.001 0.001 42lattice sq 85.0 43create_atoms 2 region plane 44set type 2 mass 0.01 45set type 2 diameter 0.0 46 47group small type 2 48 49velocity small create 1.0 593849 loop geom 50 51# delete overlaps 52# must set 1-2 cutoff to non-zero value 53 54pair_style lj/cut 2.5 55pair_coeff 1 1 1.0 1.0 56pair_coeff 2 2 0.0 1.0 0.0 57pair_coeff 1 2 0.0 1.0 0.5 58 59delete_atoms overlap 0.5 small big 60 61# SRD run 62 63reset_timestep 0 64 65neighbor 0.3 multi 66neigh_modify delay 0 every 1 check yes 67 68comm_modify mode multi group big vel yes 69neigh_modify include big 70 71# no pairwise interactions with small particles 72 73pair_style lj/cut 2.5 74pair_coeff 1 1 1.0 1.0 75pair_coeff 2 2 0.0 1.0 0.0 76pair_coeff 1 2 0.0 1.0 0.0 77 78# use fix SRD to push small particles out from inside big ones 79 80timestep 0.001 81 82fix 1 big nve 83fix 2 small srd 20 big 1.0 0.25 49894 & 84 radius 0.88 search 0.2 collision slip 85fix 3 all enforce2d 86 87# diagnostics 88 89compute tbig big temp 90variable pebig equal pe*atoms/count(big) 91variable ebig equal etotal*atoms/count(big) 92thermo_style custom step temp f_2[7] etotal v_pebig v_ebig press & 93 f_2[1] f_2[2] f_2[3] f_2[4] f_2[5] & 94 f_2[6] f_2[8] f_2[9] f_2[10] 95 96thermo_modify temp tbig 97thermo 100 98 99#dump 1 all atom 250 dump.srd.mixture 100 101#dump 2 all image 250 image.*.jpg type type zoom 1.6 102#dump_modify 2 pad 4 adiam 1 1 adiam 2 0.2 103 104#dump 3 all movie 250 movie.mpg type type zoom 1.6 105#dump_modify 3 pad 4 adiam 1 1 adiam 2 0.2 106 107run 5000 108