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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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 id 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 1.0027471 0 0 0.68849216 0.463265 1142.8674
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1000 1 -0.33974838 0 0.3468576 1.3038702 1270.08
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2000 1 -0.39015699 0 0.296449 1.3186607 1302.3377
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3000 1 -0.46396074 0 0.22264524 1.4481728 1319.6122
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4000 1 -0.55168245 0 0.13492354 1.4184455 1363.9273
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5000 1 -0.4779618 0 0.20864418 1.2502404 1406.5295
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6000 1 -0.47676997 0 0.20983601 1.2766303 1431.8586
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7000 1 -0.44544558 0 0.2411604 1.1288416 1446.72
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8000 1 -0.42622152 0 0.26038446 1.1899082 1445.0314
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9000 1 -0.39979278 0 0.2868132 1.0493833 1445.9286
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10000 1 -0.39956916 0 0.28703682 0.97028333 1446.191
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11000 1 -0.40361686 0 0.28298912 1.057903 1449.2472
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12000 1 -0.37544064 0 0.31116534 1.016674 1447.5937
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13000 1 -0.36653621 0 0.32006977 1.0630025 1449.401
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14000 1 -0.40246924 0 0.28413674 0.99129298 1452.1357
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15000 1 -0.37910159 0 0.30750439 1.0060487 1450.2039
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16000 1 -0.38445099 0 0.302155 1.0408416 1452.4736
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17000 1 -0.38494791 0 0.30165807 1.0526188 1457.2931
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18000 1 -0.41499692 0 0.27160906 1.025714 1457.7231
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19000 1 -0.38006405 0 0.30654193 1.0261829 1456.6155
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20000 1 -0.36822545 0 0.31838053 0.99877348 1458.3744
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21000 1 -0.36767353 0 0.31893245 1.0565706 1459.1233
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22000 1 -0.38042505 0 0.30618094 0.95242531 1460.1608
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23000 1 -0.35760367 0 0.32900231 0.96609857 1462.1329
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24000 1 -0.38579461 0 0.30081137 0.88542206 1456.1573
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25000 1 -0.37757028 0 0.3090357 1.0053932 1459.734
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Loop time of 3.20272 on 1 procs for 25000 steps with 769 atoms
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Pair time (%) = 0.862554 (26.9319)
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Neigh time (%) = 0.191959 (5.99364)
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Comm time (%) = 0.0474339 (1.48105)
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Outpt time (%) = 0.293291 (9.15756)
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Other time (%) = 1.80748 (56.4358)
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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: 42 ave 42 max 42 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 1622 ave 1622 max 1622 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1622
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Ave neighs/atom = 2.10923
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Neighbor list builds = 1631
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Dangerous builds = 0
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