forked from lijiext/lammps
123 lines
4.0 KiB
Groff
123 lines
4.0 KiB
Groff
LAMMPS (12 Feb 2007)
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# 2-d LJ flow simulation
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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 20 0 10 -0.25 0.25
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create_box 3 box
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Created box = (0 0 -0.321089) to (25.6871 22.2457 0.321089)
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1 by 1 by 1 processor grid
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create_atoms 1
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Created 420 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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60 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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60 atoms in group upper
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group boundary union lower upper
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120 atoms in group boundary
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group flow subtract all boundary
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300 atoms in group flow
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set lower atom 2
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60 settings made
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set upper atom 3
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60 settings made
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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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# Couette flow
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#velocity lower set 0.0 0.0 0.0
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#velocity upper set 3.0 0.0 0.0
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#fix 3 boundary setforce 0.0 0.0 0.0
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#fix 4 all enforce2d
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# Poisseuille 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 -1.0 0.0
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fix 6 flow addforce 0.5 0.0 0.0
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fix 7 all enforce2d
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# Run
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timestep 0.003
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thermo 500
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thermo_modify temp mobile
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dump 1 all atom 25 dump.flow
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run 10000
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Memory usage per processor = 1.45035 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 1 0 0 0.71071429 0.54228995 366.96236
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500 1.1036177 -0.37435595 0 0.4100009 2.6003586 369.52344
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1000 1 -0.40278179 0 0.30793249 2.0566706 375.56836
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1500 1.2346487 -0.41204291 0 0.46543956 1.6254791 376.55032
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2000 1 -0.40773469 0 0.3029796 1.5174808 374.73899
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2500 1.2225527 -0.43831258 0 0.43057311 1.538442 366.48806
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3000 1 -0.49535282 0 0.21536146 1.5818917 355.29347
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3500 1.2493993 -0.59973642 0 0.28822953 1.7491905 344.52279
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4000 1 -0.67338979 0 0.037324493 2.0787539 332.81149
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4500 1.1956948 -0.72693321 0 0.12286419 3.0234335 322.85596
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5000 1 -0.74958096 0 -0.038866674 3.2864093 320.05477
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5500 1.1735028 -0.73256028 0 0.10146491 2.7725647 321.70778
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6000 1 -0.68197653 0 0.028737759 2.4161345 328.01856
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6500 1.1989708 -0.63163198 0 0.2204937 2.0979387 331.80767
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7000 1 -0.65810386 0 0.052610422 2.1889649 331.12128
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7500 1.2335065 -0.65237655 0 0.22429412 2.1016554 330.36358
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8000 1 -0.68661166 0 0.024102628 2.1253504 327.99967
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8500 1.2297323 -0.72995326 0 0.14403503 2.4289517 324.51364
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9000 1 -0.72767623 0 -0.016961948 2.4354045 323.49316
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9500 1.2252226 -0.75893761 0 0.1118456 2.5476916 324.00783
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10000 1 -0.73637225 0 -0.025657963 2.3491973 324.64848
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Loop time of 2.7534 on 1 procs for 10000 steps with 420 atoms
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Pair time (%) = 0.762382 (27.6888)
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Neigh time (%) = 0.157095 (5.70549)
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Comm time (%) = 0.098925 (3.59283)
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Outpt time (%) = 0.84692 (30.7591)
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Other time (%) = 0.888077 (32.2538)
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Nlocal: 420 ave 420 max 420 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 53 ave 53 max 53 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 1128 ave 1128 max 1128 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1128
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Ave neighs/atom = 2.68571
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Neighbor list builds = 558
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Dangerous builds = 0
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