forked from lijiext/lammps
136 lines
4.7 KiB
Groff
136 lines
4.7 KiB
Groff
LAMMPS (10 Jan 2012)
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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 MPI 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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WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442)
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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 = 2.0558 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 -0.32494012 0 0.36166587 1.2242587 1282.3056
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2000 1 -0.37815616 0 0.30844982 1.0644647 1312.3508
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3000 1 -0.49062349 0 0.1959825 1.524186 1322.0444
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4000 1 -0.50104961 0 0.18555637 1.4608096 1367.4322
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5000 1 -0.46523216 0 0.22137383 1.3335657 1406.7051
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6000 1 -0.47059773 0 0.21600825 1.2548634 1423.0902
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7000 1 -0.44657953 0 0.24002645 1.106616 1436.7658
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8000 1 -0.43539162 0 0.25121437 1.0742654 1442.8753
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9000 1 -0.38186467 0 0.30474131 1.0117035 1447.3876
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10000 1 -0.39896866 0 0.28763732 1.0524893 1446.5995
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11000 1 -0.37849424 0 0.30811174 1.0893542 1442.4734
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12000 1 -0.39472467 0 0.29188132 1.0838529 1443.7807
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13000 1 -0.37490702 0 0.31169896 1.1173928 1457.8891
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14000 1 -0.36757971 0 0.31902627 1.027341 1463.8882
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15000 1 -0.40485222 0 0.28175376 1.0862575 1461.3309
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16000 1 -0.38136304 0 0.30524295 1.0094705 1460.0656
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17000 1 -0.37412919 0 0.3124768 0.99444621 1458.5668
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18000 1 -0.36780296 0 0.31880302 0.99102309 1454.7293
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19000 1 -0.36676642 0 0.31983956 0.98342341 1456.8015
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20000 1 -0.39037633 0 0.29622965 1.0065285 1458.0052
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21000 1 -0.37528404 0 0.31132195 0.93202146 1457.1218
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22000 1 -0.40600625 0 0.28059973 1.0458453 1457.5121
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23000 1 -0.37632791 0 0.31027808 0.91482419 1461.225
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24000 1 -0.37066269 0 0.31594329 0.97118976 1456.6596
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25000 1 -0.39711429 0 0.28949169 0.99340063 1456.4638
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Loop time of 0.985739 on 4 procs for 25000 steps with 769 atoms
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Pair time (%) = 0.12752 (12.9365)
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Neigh time (%) = 0.0371044 (3.76412)
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Comm time (%) = 0.235177 (23.858)
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Outpt time (%) = 0.113567 (11.521)
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Other time (%) = 0.47237 (47.9204)
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Nlocal: 192.25 ave 234 max 156 min
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Histogram: 1 1 0 0 0 0 0 1 0 1
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Nghost: 42 ave 50 max 38 min
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Histogram: 2 0 1 0 0 0 0 0 0 1
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Neighs: 405 ave 561 max 281 min
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Histogram: 2 0 0 0 0 0 0 1 0 1
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Total # of neighbors = 1620
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Ave neighs/atom = 2.10663
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Neighbor list builds = 1629
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Dangerous builds = 1
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