mirror of https://github.com/lammps/lammps.git
135 lines
4.6 KiB
Groff
135 lines
4.6 KiB
Groff
LAMMPS (22 June 2007)
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# 2d LJ obstacle flow
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dimension 2
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boundary p s p
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atom_style atomic
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neighbor 0.3 bin
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neigh_modify delay 5
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# create geometry
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lattice hex 0.7
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Lattice spacing in x,y,z = 1.28436 2.22457 1.28436
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region box block 0 40 0 10 -0.25 0.25
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create_box 3 box
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Created orthogonal box = (0 0 -0.321089) to (51.3743 22.2457 0.321089)
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1 by 1 by 1 processor grid
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create_atoms 1 box
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Created 840 atoms
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mass 1 1.0
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mass 2 1.0
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mass 3 1.0
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# LJ potentials
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pair_style lj/cut 1.12246
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pair_coeff * * 1.0 1.0 1.12246
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# define groups
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region 1 block INF INF INF 1.25 INF INF
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group lower region 1
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120 atoms in group lower
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region 2 block INF INF 8.75 INF INF INF
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group upper region 2
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120 atoms in group upper
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group boundary union lower upper
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240 atoms in group boundary
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group flow subtract all boundary
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600 atoms in group flow
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set group lower type 2
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120 settings made for type
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set group upper type 3
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120 settings made for type
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# initial velocities
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compute mobile flow temp
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velocity flow create 1.0 482748 temp mobile
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fix 1 all nve
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fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0
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fix_modify 2 temp mobile
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# Poiselle flow
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velocity boundary set 0.0 0.0 0.0
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fix 3 lower setforce 0.0 0.0 0.0
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fix 4 upper setforce 0.0 NULL 0.0
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fix 5 upper aveforce 0.0 -0.5 0.0
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fix 6 flow addforce 1.0 0.0 0.0
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# 2 obstacles
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region void1 sphere 10 4 0 3
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delete_atoms region void1
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Deleted 35 atoms, new total = 805
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region void2 sphere 20 7 0 3
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delete_atoms region void2
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Deleted 35 atoms, new total = 770
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fix 7 flow indent 100 sphere 10 4 0 4
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fix 8 flow indent 100 sphere 20 7 0 4
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fix 9 all enforce2d
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# Run
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timestep 0.003
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thermo 1000
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thermo_modify temp mobile
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dump 1 all atom 100 dump.obstacle
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#dump 1 all custom 100 dump.custom tag type x y z vx vy
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run 25000
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Memory usage per processor = 1.4637 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 1.0087541 0 0 0.69237216 0.48426997 733.92473
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1000 1 -0.37498059 0 0.31138304 1.5619007 780.16609
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2000 1 -0.42018277 0 0.26618087 1.381975 813.7446
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3000 1 -0.49158436 0 0.19477928 1.4950838 846.60042
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4000 1 -0.50974647 0 0.17661717 1.6968335 877.90837
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5000 1 -0.48739676 0 0.19896688 1.372862 906.72222
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6000 1 -0.45489776 0 0.23146588 1.1850408 922.1588
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7000 1 -0.44298261 0 0.24338103 1.2353271 922.55214
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8000 1 -0.39106076 0 0.29530287 1.2129774 923.79013
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9000 1 -0.36894699 0 0.31741665 1.1022787 925.88908
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10000 1 -0.40366483 0 0.28269881 1.0425088 924.55991
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11000 1 -0.37662826 0 0.30973537 1.0605386 924.15634
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12000 1 -0.39748408 0 0.28887956 1.1069709 926.1591
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13000 1 -0.40533845 0 0.28102518 1.0999422 931.71451
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14000 1 -0.39364952 0 0.29271412 0.98434706 935.98322
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15000 1 -0.38545757 0 0.30090607 1.0288972 936.10741
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16000 1 -0.34970581 0 0.33665783 1.0686207 939.12879
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17000 1 -0.35935376 0 0.32700987 0.96188021 939.41127
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18000 1 -0.38218429 0 0.30417934 0.97219528 939.42804
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19000 1 -0.35002145 0 0.33634218 0.96884865 941.93045
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20000 1 -0.37936966 0 0.30699398 1.0604325 935.73258
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21000 1 -0.3797544 0 0.30660924 1.0525308 936.59648
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22000 1 -0.37015981 0 0.31620383 1.0908613 935.05927
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23000 1 -0.39940438 0 0.28695925 1.0860163 932.28118
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24000 1 -0.36738604 0 0.3189776 0.97212319 936.04359
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25000 1 -0.36023241 0 0.32613123 1.0971047 938.21817
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Loop time of 9.91214 on 1 procs for 25000 steps with 770 atoms
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Pair time (%) = 3.48576 (35.1666)
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Neigh time (%) = 0.841295 (8.48752)
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Comm time (%) = 0.288146 (2.907)
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Outpt time (%) = 0.994089 (10.029)
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Other time (%) = 4.30285 (43.4099)
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Nlocal: 770 ave 770 max 770 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 45 ave 45 max 45 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 1637 ave 1637 max 1637 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1637
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Ave neighs/atom = 2.12597
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Neighbor list builds = 1632
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Dangerous builds = 0
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