80 lines
2.1 KiB
Plaintext
80 lines
2.1 KiB
Plaintext
variable nrun equal 10000
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variable dump_count equal 10
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variable nwall equal 4
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variable w1 equal 67
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variable w2 equal 71
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variable w3 equal 75
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variable w4 equal 79
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variable x_cylinder equal 20
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variable y_cylinder equal 17
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variable r_cylinder equal 4
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variable MASS equal 1
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variable TEMP equal 0.4
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variable VFLOW equal 0.5
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units lj
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atom_style atomic
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lattice fcc 0.3
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region sim_box block 0 84 0 34 0 10
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boundary p p p
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create_box 2 sim_box
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region reg_cylinder cylinder z ${x_cylinder} ${y_cylinder} ${r_cylinder} EDGE EDGE
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create_atoms 1 box
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## setup obstacle ##
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group g_obst region reg_cylinder
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group g_flow subtract all g_obst
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set group g_obst type 2
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mass 1 ${MASS}
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mass 2 ${MASS}
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velocity g_flow create ${TEMP} 4928459 rot yes dist gaussian
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velocity g_obst set 0.0 0.0 0.0
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pair_style lj/cut 1.122462
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pair_coeff 1 1 1.0 1.0
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pair_coeff 1 2 1.0 1.0
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pair_coeff 2 2 1.0 1.0
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pair_modify shift yes
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neighbor 0.3 bin
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neigh_modify delay 0 every 20 check no
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fix 1 g_flow nve
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fix 2 g_flow wall/flow x ${VFLOW} ${TEMP} 123 ${nwall} ${w1} ${w2} ${w3} ${w4}
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variable dump_every equal ${nrun}/${dump_count}
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variable thermo_every equal ${dump_every}
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variable restart_every equal ${nrun}/10
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##### uncomment for grid aggregation #####
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#variable gr_Nx equal 42
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#variable gr_Ny equal 17
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#variable gr_Nz equal 1
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#variable gr_Nevery equal ${dump_every}
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#variable gr_Nrepeat equal 1
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#variable gr_Nfreq equal ${dump_every}
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#fix 3 g_flow ave/grid ${gr_Nevery} ${gr_Nrepeat} ${gr_Nfreq} ${gr_Nx} ${gr_Ny} ${gr_Nz} vx vy vz density/mass norm all ave one
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#compute ct_gridId g_flow property/grid ${gr_Nx} ${gr_Ny} ${gr_Nz} id
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#dump dmp_grid g_flow grid ${dump_every} grid.lammpstrj c_ct_gridId:grid:data f_3:grid:data[*]
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##########################################
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#dump dmp_coord all atom ${dump_every} dump.lammpstrj
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#compute ct_Temp g_flow temp/com
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#thermo_style custom step temp epair emol etotal press c_ct_Temp
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#restart ${restart_every} flow.restart
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timestep 0.005
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thermo ${thermo_every}
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run ${nrun}
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