123 lines
4.1 KiB
Groff
123 lines
4.1 KiB
Groff
LAMMPS (22 June 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 = 1.45035 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 1.0604224 -0.31549525 0 0.4381621 3.1208962 366.96236
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1000 1 -0.34356865 0 0.36714563 3.0305145 366.96236
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1500 1.1738082 -0.382026 0 0.45221626 2.9197883 366.96236
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2000 1 -0.42682511 0 0.28388918 2.8469183 366.96236
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2500 1.0256109 -0.41905835 0 0.30985794 2.9371918 366.96236
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3000 1 -0.47521752 0 0.23549677 2.5062527 366.96236
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3500 1.1314909 -0.4206347 0 0.38353207 2.7478302 366.96236
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4000 1 -0.43576251 0 0.27495178 2.6141195 366.96236
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4500 1.0005992 -0.42588084 0 0.28525931 2.7421664 366.96236
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5000 1 -0.42282912 0 0.28788516 2.7688981 366.96236
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5500 1.0686835 -0.4761288 0 0.28339982 2.5689028 366.96236
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6000 1 -0.42978507 0 0.28092922 2.6551983 366.96236
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6500 1.0786904 -0.43713715 0 0.3295035 2.5141669 366.96236
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7000 1 -0.4121221 0 0.29859218 2.594973 366.96236
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7500 1.0939854 -0.40293252 0 0.37457856 2.6974983 366.96236
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8000 1 -0.45181425 0 0.25890004 2.6049049 366.96236
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8500 1.0257333 -0.400669 0 0.32833428 2.5577387 366.96236
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9000 1 -0.42858125 0 0.28213304 2.5725646 366.96236
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9500 1.0823613 -0.38920599 0 0.38004366 2.6543624 366.96236
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10000 1 -0.42341732 0 0.28729697 2.4806728 366.96236
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Loop time of 2.27165 on 1 procs for 10000 steps with 420 atoms
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Pair time (%) = 0.707011 (31.1232)
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Neigh time (%) = 0.278071 (12.2409)
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Comm time (%) = 0.108514 (4.77687)
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Outpt time (%) = 0.425657 (18.7377)
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Other time (%) = 0.752402 (33.1213)
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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: 955 ave 955 max 955 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 955
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Ave neighs/atom = 2.27381
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Neighbor list builds = 1003
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Dangerous builds = 0
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