mirror of https://github.com/lammps/lammps.git
135 lines
4.6 KiB
Groff
135 lines
4.6 KiB
Groff
LAMMPS (22 Jan 2008)
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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 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 tag type x y z vx vy
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run 25000
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Memory usage per processor = 1.70365 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 1.0028598 0 0 0.68791746 0.4628783 1142.8674
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1000 1 -0.37328511 0 0.31267068 1.3684627 1268.502
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2000 1 -0.37505949 0 0.3108963 1.1534403 1304.1442
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3000 1 -0.47919489 0 0.20676089 1.4549832 1322.0606
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4000 1 -0.48849092 0 0.19746486 1.4619445 1361.4653
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5000 1 -0.5158306 0 0.17012519 1.3415433 1399.8571
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6000 1 -0.46839183 0 0.21756396 1.1363632 1433.3799
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7000 1 -0.4934634 0 0.19249239 1.1974639 1438.8597
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8000 1 -0.43365481 0 0.25230098 1.1237932 1444.8858
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9000 1 -0.38250014 0 0.30345564 1.0808676 1445.4458
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10000 1 -0.41296265 0 0.27299313 1.0868711 1444.8934
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11000 1 -0.3906263 0 0.29532949 1.0008831 1443.6394
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12000 1 -0.41935827 0 0.26659752 1.0104839 1435.183
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13000 1 -0.35477192 0 0.33118387 0.94488941 1440.5498
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14000 1 -0.39497861 0 0.29097718 1.072787 1435.3595
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15000 1 -0.38656691 0 0.29938888 1.05116 1442.1287
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16000 1 -0.37132523 0 0.31463056 1.0827132 1450.8796
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17000 1 -0.37146616 0 0.31448963 1.1724883 1450.3808
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18000 1 -0.38747606 0 0.29847973 1.0753661 1455.6913
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19000 1 -0.37206204 0 0.31389375 1.0665364 1450.8326
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20000 1 -0.39878843 0 0.28716736 1.0958347 1453.0454
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21000 1 -0.36006462 0 0.32589117 0.92452983 1459.3281
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22000 1 -0.36787908 0 0.3180767 0.9659935 1465.6707
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23000 1 -0.36909747 0 0.31685831 0.9769748 1470.1647
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24000 1 -0.38163837 0 0.30431741 0.99582238 1458.5709
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25000 1 -0.38524202 0 0.30071376 0.96693615 1458.596
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Loop time of 2.95816 on 1 procs for 25000 steps with 769 atoms
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Pair time (%) = 0.863224 (29.1811)
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Neigh time (%) = 0.197628 (6.68078)
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Comm time (%) = 0.0466022 (1.57538)
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Outpt time (%) = 0.271423 (9.17539)
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Other time (%) = 1.57928 (53.3874)
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Nlocal: 769 ave 769 max 769 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 43 ave 43 max 43 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 1642 ave 1642 max 1642 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1642
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Ave neighs/atom = 2.13524
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Neighbor list builds = 1639
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Dangerous builds = 0
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