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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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 50 dump.flow
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run 10000
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Memory usage per processor = 1.67714 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 1.0951876 -0.33403931 0 0.44562996 3.2508527 571.43371
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1000 1 -0.3731019 0 0.33880286 2.856717 571.43371
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1500 1.0366879 -0.36031105 0 0.37771198 3.0202123 571.43371
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2000 1 -0.41052951 0 0.30137525 2.8657415 571.43371
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2500 1.1228466 -0.37043294 0 0.42892693 2.9450302 571.43371
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3000 1 -0.37926849 0 0.33263627 2.5756937 571.43371
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3500 1.0426371 -0.46446342 0 0.27779493 2.6309178 571.43371
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4000 1 -0.43996746 0 0.2719373 2.7108953 571.43371
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4500 0.97471021 -0.43234275 0 0.26155809 2.4118441 571.43371
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5000 1 -0.38709789 0 0.32480687 2.6100243 571.43371
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5500 1.0551901 -0.42334943 0 0.32784545 2.4333785 571.43371
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6000 1 -0.45014484 0 0.26175993 2.5188073 571.43371
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6500 1.0439428 -0.46442749 0 0.27876034 2.2352899 571.43371
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7000 1 -0.42616126 0 0.2857435 2.4560563 571.43371
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7500 1.0680429 -0.41282904 0 0.34751579 2.5532595 571.43371
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8000 1 -0.44461273 0 0.26729203 2.1838508 571.43371
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8500 1.0212571 -0.43065547 0 0.29638229 2.2193889 571.43371
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9000 1 -0.43364252 0 0.27826224 2.4244927 571.43371
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9500 1.1269004 -0.48721451 0 0.31503125 2.3601218 571.43371
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10000 1 -0.50814904 0 0.20375572 2.3234126 571.43371
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Loop time of 3.45458 on 4 procs for 10000 steps with 420 atoms
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Pair time (%) = 0.0726623 (2.10336)
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Neigh time (%) = 0.0228513 (0.661479)
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Comm time (%) = 2.63741 (76.3452)
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Outpt time (%) = 0.164288 (4.75566)
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Other time (%) = 0.55737 (16.1343)
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Nlocal: 105 ave 116 max 93 min
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Histogram: 1 1 0 0 0 0 0 0 0 2
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Nghost: 40.25 ave 43 max 36 min
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Histogram: 1 0 0 0 1 0 0 0 0 2
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Neighs: 238.75 ave 307 max 175 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 955
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Ave neighs/atom = 2.27381
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Neighbor list builds = 967
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Dangerous builds = 0
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