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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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 50 dump.flow
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run 10000
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Memory usage per processor = 1.34193 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 1.0604224 -0.31549525 0 0.4381621 3.006258 571.43371
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1000 1 -0.34356865 0 0.36714563 2.9191962 571.43371
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1500 1.1738082 -0.382026 0 0.45221625 2.8125373 571.43371
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2000 1 -0.42682429 0 0.28389 2.7423533 571.43371
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2500 1.0249762 -0.41630229 0 0.31216293 2.8311931 571.43371
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3000 1 -0.415763 0 0.29495128 2.6837339 571.43371
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3500 1.1483583 -0.44275044 0 0.37340417 2.5003955 571.43371
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4000 1 -0.45903245 0 0.25168184 2.5138215 571.43371
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4500 1.044392 -0.37885141 0 0.3634129 2.7980973 571.43371
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5000 1 -0.45198477 0 0.25872952 2.3725427 571.43371
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5500 1.1128857 -0.45615742 0 0.33478637 2.5476457 571.43371
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6000 1 -0.44232084 0 0.26839344 2.6421628 571.43371
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6500 1.1004439 -0.44788873 0 0.33421246 2.4753882 571.43371
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7000 1 -0.44594794 0 0.26476635 2.1411957 571.43371
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7500 0.96700164 -0.4037758 0 0.28348608 2.500408 571.43371
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8000 1 -0.44011344 0 0.27060085 2.3472773 571.43371
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8500 1.0317945 -0.42782829 0 0.30548278 2.6086809 571.43371
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9000 1 -0.42662876 0 0.28408553 2.5753183 571.43371
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9500 1.0439722 -0.43196226 0 0.3100037 2.4421759 571.43371
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10000 1 -0.42551472 0 0.28519957 2.4293664 571.43371
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Loop time of 0.579347 on 1 procs for 10000 steps with 420 atoms
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Pair time (%) = 0.214588 (37.0396)
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Neigh time (%) = 0.066819 (11.5335)
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Comm time (%) = 0.0185862 (3.20812)
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Outpt time (%) = 0.117843 (20.3407)
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Other time (%) = 0.161511 (27.8781)
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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: 47 ave 47 max 47 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 958 ave 958 max 958 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 958
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Ave neighs/atom = 2.28095
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Neighbor list builds = 986
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Dangerous builds = 0
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