forked from lijiext/lammps
123 lines
4.1 KiB
Groff
123 lines
4.1 KiB
Groff
LAMMPS (7 Jul 2009)
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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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1 by 1 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 = 1.68525 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 1 0 0 0.71190476 0.5232453 571.43371
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500 1.0990751 -0.36396768 0 0.41846911 2.5229954 575.44891
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1000 1 -0.34609791 0 0.36580685 1.9739861 584.56264
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1500 1.2112861 -0.39062708 0 0.47169327 1.5221639 587.13863
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2000 1 -0.39956949 0 0.31233527 1.2499009 582.89761
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2500 1.2236323 -0.40128446 0 0.46982521 1.4279626 569.92814
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3000 1 -0.48849341 0 0.22341135 1.5094342 553.53722
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3500 1.2404529 -0.63017441 0 0.25290988 1.7684925 535.11692
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4000 1 -0.71550459 0 -0.0035998233 2.2080667 516.62241
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4500 1.2252925 -0.76523375 0 0.10705778 2.6150526 503.09392
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5000 1 -0.79183795 0 -0.079933193 3.0396463 499.00782
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5500 1.2154662 -0.76641284 0 0.098883321 2.5749248 501.79835
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6000 1 -0.64579024 0 0.066114526 2.1632023 511.927
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6500 1.2040094 -0.67569325 0 0.18144675 1.988296 515.52367
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7000 1 -0.67495483 0 0.036949936 1.8145292 515.56679
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7500 1.224424 -0.70211643 0 0.16955688 1.9563915 513.39341
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8000 1 -0.68750419 0 0.024400573 2.2133264 508.15889
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8500 1.1991285 -0.81030024 0 0.04336508 2.5391079 501.58914
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9000 1 -0.79950245 0 -0.087597685 2.5700917 498.68874
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9500 1.2060053 -0.68460543 0 0.17395548 2.4774286 501.9809
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10000 1 -0.7187822 0 -0.0068774412 2.1346851 507.66533
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Loop time of 0.767843 on 1 procs for 10000 steps with 420 atoms
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Pair time (%) = 0.240073 (31.266)
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Neigh time (%) = 0.0380447 (4.95475)
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Comm time (%) = 0.0155265 (2.0221)
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Outpt time (%) = 0.258772 (33.7012)
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Other time (%) = 0.215426 (28.056)
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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: 50 ave 50 max 50 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 1126 ave 1126 max 1126 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1126
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Ave neighs/atom = 2.68095
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Neighbor list builds = 560
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Dangerous builds = 0
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