forked from lijiext/lammps
135 lines
4.6 KiB
Groff
135 lines
4.6 KiB
Groff
LAMMPS (15 Jan 2010)
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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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4 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 36 atoms, new total = 804
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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 = 769
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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 id type x y z vx vy
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run 25000
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Memory usage per processor = 1.6747 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 1.0004177 0 0 0.68689281 0.46218884 1142.8674
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1000 1 -0.31542378 0 0.3711822 1.175277 1269.5736
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2000 1 -0.41219854 0 0.27440745 1.1491113 1299.751
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3000 1 -0.47091627 0 0.21568971 1.5138977 1319.4646
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4000 1 -0.53350497 0 0.15310101 1.4944821 1368.5881
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5000 1 -0.46292485 0 0.22368114 1.2007151 1416.2864
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6000 1 -0.4840293 0 0.20257668 1.1994107 1436.0523
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7000 1 -0.45403921 0 0.23256677 1.1708541 1437.7219
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8000 1 -0.41159332 0 0.27501266 1.1550046 1443.6922
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9000 1 -0.41547978 0 0.2711262 1.0869774 1444.7435
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10000 1 -0.38872511 0 0.29788087 1.0859399 1448.9027
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11000 1 -0.39658436 0 0.29002162 1.0406362 1447.3119
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12000 1 -0.39586595 0 0.29074003 1.0949165 1449.8724
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13000 1 -0.39435825 0 0.29224774 1.0817864 1452.2757
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14000 1 -0.36990161 0 0.31670437 1.1476876 1452.7226
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15000 1 -0.38474219 0 0.30186379 0.98095711 1451.4975
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16000 1 -0.41415615 0 0.27244983 0.95880772 1453.0613
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17000 1 -0.39042525 0 0.29618073 1.1420924 1454.0452
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18000 1 -0.36705814 0 0.31954784 0.93081775 1467.6296
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19000 1 -0.37593163 0 0.31067436 0.93215485 1460.1912
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20000 1 -0.4112996 0 0.27530639 1.0969385 1455.308
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21000 1 -0.36306488 0 0.3235411 0.98121028 1466.6771
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22000 1 -0.35841364 0 0.32819234 1.0494923 1460.8771
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23000 1 -0.37487432 0 0.31173166 1.0663397 1458.2961
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24000 1 -0.3709832 0 0.31562279 0.98706703 1461.0666
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25000 1 -0.35861879 0 0.3279872 0.98212968 1456.9008
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Loop time of 7.98535 on 4 procs for 25000 steps with 769 atoms
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Pair time (%) = 0.271931 (3.40537)
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Neigh time (%) = 0.0604256 (0.756706)
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Comm time (%) = 3.47832 (43.5588)
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Outpt time (%) = 0.329306 (4.12387)
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Other time (%) = 3.84537 (48.1553)
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Nlocal: 192.25 ave 240 max 160 min
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Histogram: 2 0 0 0 0 1 0 0 0 1
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Nghost: 43.75 ave 49 max 35 min
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Histogram: 1 0 0 0 0 0 1 0 1 1
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Neighs: 402.25 ave 566 max 284 min
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Histogram: 2 0 0 0 0 0 1 0 0 1
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Total # of neighbors = 1609
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Ave neighs/atom = 2.09233
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Neighbor list builds = 1629
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Dangerous builds = 0
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