mirror of https://github.com/lammps/lammps.git
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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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 = 1.44615 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 1.0967867 -0.3465085 0 0.43299345 3.3754137 366.96236
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1000 1 -0.36129869 0 0.3494156 3.254923 366.96236
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1500 1.1299217 -0.37859354 0 0.42445794 3.0386512 366.96236
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2000 1 -0.34287549 0 0.3678388 3.1412475 366.96236
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2500 1.0894638 -0.38358068 0 0.3907168 2.9575357 366.96236
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3000 1 -0.38250431 0 0.32820997 2.9128345 366.96236
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3500 1.1577825 -0.41389292 0 0.40895962 3.0892503 366.96236
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4000 1 -0.42306155 0 0.28765273 2.5216835 366.96236
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4500 1.0340697 -0.39435146 0 0.34057665 2.5709158 366.96236
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5000 1 -0.43445662 0 0.27625767 2.7074512 366.96236
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5500 1.1091102 -0.45430683 0 0.33395366 2.451199 366.96236
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6000 1 -0.41166346 0 0.29905082 2.7464633 366.96236
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6500 1.0003563 -0.40533723 0 0.30563029 2.5834633 366.96236
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7000 1 -0.3904519 0 0.32026238 2.5201459 366.96236
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7500 1.1170747 -0.40190088 0 0.39202009 2.6487896 366.96236
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8000 1 -0.46477384 0 0.24594045 2.6442771 366.96236
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8500 1.1344912 -0.38276439 0 0.4235347 2.7888644 366.96236
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9000 1 -0.39709912 0 0.31361516 2.4730908 366.96236
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9500 0.99852413 -0.45682444 0 0.25284093 2.3290285 366.96236
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10000 1 -0.45069251 0 0.26002177 2.5361799 366.96236
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Loop time of 1.99299 on 4 procs for 10000 steps with 420 atoms
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Pair time (%) = 0.0893506 (4.48324)
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Neigh time (%) = 0.0427105 (2.14304)
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Comm time (%) = 1.34109 (67.2904)
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Outpt time (%) = 0.165156 (8.28685)
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Other time (%) = 0.354682 (17.7964)
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Nlocal: 105 ave 115 max 96 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Nghost: 40.25 ave 44 max 37 min
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Histogram: 1 0 1 0 0 1 0 0 0 1
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Neighs: 237.5 ave 296 max 179 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 950
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Ave neighs/atom = 2.2619
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Neighbor list builds = 984
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Dangerous builds = 0
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