forked from lijiext/lammps
123 lines
4.1 KiB
Groff
123 lines
4.1 KiB
Groff
LAMMPS (5 Oct 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 orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089)
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2 by 2 by 1 processor grid
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create_atoms 1 box
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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 group lower type 2
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60 settings made for type
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set group upper type 3
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60 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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# 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 = 1.33382 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 1 0 0 0.71071429 0.5223703 571.43371
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500 1.0778761 -0.35048279 0 0.41557918 2.7734524 574.92238
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1000 1 -0.38740705 0 0.32330724 2.1851606 585.40362
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1500 1.2052679 -0.37768559 0 0.47891551 1.5598219 585.77368
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2000 1 -0.38060118 0 0.33011311 1.4422178 578.14206
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2500 1.2211447 -0.39689947 0 0.47098548 1.5039485 566.96926
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3000 1 -0.46632695 0 0.24438733 1.5055761 554.63863
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3500 1.2338306 -0.57219064 0 0.30471041 1.750976 537.18508
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4000 1 -0.70062676 0 0.01008753 2.2214089 518.64479
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4500 1.2113785 -0.71432757 0 0.14661646 2.924362 503.68263
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5000 1 -0.75295272 0 -0.042238438 3.0703778 500.62274
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5500 1.2231978 -0.7326692 0 0.13667498 2.4722796 507.17803
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6000 1 -0.69221877 0 0.018495519 2.1186078 514.07585
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6500 1.2130182 -0.64829278 0 0.21381659 2.025108 517.78662
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7000 1 -0.65011103 0 0.06060326 1.9907035 517.57821
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7500 1.2244611 -0.68871579 0 0.1815262 2.1613555 512.52321
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8000 1 -0.70033438 0 0.010379908 2.1994922 511.09769
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8500 1.2325381 -0.73996991 0 0.13601255 2.2631942 507.50923
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9000 1 -0.72281872 0 -0.012104437 2.4807895 504.20901
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9500 1.2301783 -0.74960296 0 0.1247023 2.4156775 505.4057
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10000 1 -0.76295913 0 -0.05224484 2.3054863 506.85774
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Loop time of 4.92595 on 4 procs for 10000 steps with 420 atoms
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Pair time (%) = 0.0711665 (1.44473)
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Neigh time (%) = 0.0116335 (0.236168)
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Comm time (%) = 3.0335 (61.582)
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Outpt time (%) = 0.295245 (5.99366)
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Other time (%) = 1.51441 (30.7435)
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Nlocal: 105 ave 106 max 104 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Nghost: 44.5 ave 46 max 43 min
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Histogram: 1 0 0 1 0 0 1 0 0 1
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Neighs: 277.25 ave 292 max 254 min
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Histogram: 1 0 0 0 1 0 0 0 0 2
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Total # of neighbors = 1109
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Ave neighs/atom = 2.64048
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Neighbor list builds = 558
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Dangerous builds = 0
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