forked from lijiext/lammps
124 lines
4.1 KiB
Groff
124 lines
4.1 KiB
Groff
LAMMPS (10 Jan 2012)
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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 MPI 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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# Poiseuille 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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WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442)
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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 = 2.06205 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 -0.41052955 0 0.30137522 2.8657413 571.43371
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2500 1.1228407 -0.37042187 0 0.4289338 2.945087 571.43371
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3000 1 -0.38445437 0 0.32745039 2.5940132 571.43371
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3500 0.98347805 -0.45261096 0 0.24753175 2.7993099 571.43371
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4000 1 -0.4065517 0 0.30535307 2.6210066 571.43371
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4500 1.1209102 -0.40962998 0 0.38835132 2.4000886 571.43371
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5000 1 -0.41496008 0 0.29694469 2.4655161 571.43371
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5500 0.97933303 -0.39271136 0 0.30448049 2.7152128 571.43371
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6000 1 -0.3939977 0 0.31790706 2.4334363 571.43371
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6500 1.0519775 -0.50040975 0 0.24849803 2.5037073 571.43371
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7000 1 -0.42318431 0 0.28872046 2.467848 571.43371
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7500 1.1143879 -0.41498175 0 0.37835632 2.4540473 571.43371
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8000 1 -0.46010124 0 0.25180353 2.5558114 571.43371
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8500 1.0240867 -0.45394562 0 0.27510657 2.4271829 571.43371
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9000 1 -0.4381772 0 0.27372756 2.4112541 571.43371
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9500 1.0233668 -0.40460424 0 0.32393546 2.4071091 571.43371
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10000 1 -0.4130336 0 0.29887116 2.3859891 571.43371
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Loop time of 0.240091 on 4 procs for 10000 steps with 420 atoms
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Pair time (%) = 0.0312895 (13.0323)
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Neigh time (%) = 0.0124956 (5.20452)
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Comm time (%) = 0.0893214 (37.2031)
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Outpt time (%) = 0.0469025 (19.5353)
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Other time (%) = 0.0600821 (25.0247)
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Nlocal: 105 ave 113 max 93 min
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Histogram: 1 0 0 0 1 0 0 0 0 2
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Nghost: 41.5 ave 48 max 34 min
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Histogram: 1 0 0 0 0 1 1 0 0 1
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Neighs: 235.25 ave 295 max 177 min
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Histogram: 1 1 0 0 0 0 0 0 1 1
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Total # of neighbors = 941
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Ave neighs/atom = 2.24048
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Neighbor list builds = 964
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Dangerous builds = 0
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