122 lines
4.0 KiB
Groff
122 lines
4.0 KiB
Groff
LAMMPS (1 Oct 2006)
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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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region box block 0 20 0 10 -0.25 0.25
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create_box 3 box
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Created 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
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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 lower atom 2
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60 settings made
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set upper atom 3
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60 settings made
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# initial velocities
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temperature mobile flow full
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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 0.42445795 3.0386513 366.96236
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2000 1 -0.34287377 0 0.36784052 3.1412593 366.96236
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2500 1.0899881 -0.38633626 0 0.38833382 2.9555542 366.96236
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3000 1 -0.39357685 0 0.31713744 2.9220544 366.96236
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3500 1.0725076 -0.43228066 0 0.32996578 3.0634077 366.96236
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4000 0.98425607 -0.50499218 0 0.19453267 2.6894642 366.96236
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4500 1.12295 -0.43026613 0 0.36783048 2.8383488 366.96236
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5000 1 -0.38936492 0 0.32134937 2.7396424 366.96236
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5500 1.0704014 -0.42922975 0 0.33151984 2.9491395 366.96236
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6000 1 -0.44518162 0 0.26553266 2.558761 366.96236
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6500 1.027497 -0.39375667 0 0.33650011 2.6024776 366.96236
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7000 1 -0.36769731 0 0.34301697 2.5197126 366.96236
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7500 1.0817191 -0.41108702 0 0.35770623 2.5206643 366.96236
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8000 1 -0.38737307 0 0.32334122 2.9522698 366.96236
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8500 1.1947509 -0.43799992 0 0.4111266 2.5630133 366.96236
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9000 1 -0.37870561 0 0.33200868 3.0568213 366.96236
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9500 1.1262643 -0.38699772 0 0.41345443 2.631997 366.96236
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10000 1 -0.39282605 0 0.31788823 2.7840067 366.96236
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Loop time of 1.95426 on 4 procs for 10000 steps with 420 atoms
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Pair time (%) = 0.093526 (4.78575)
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Neigh time (%) = 0.0450768 (2.30659)
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Comm time (%) = 1.28476 (65.7414)
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Outpt time (%) = 0.177726 (9.0943)
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Other time (%) = 0.353174 (18.072)
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Nlocal: 105 ave 113 max 98 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Nghost: 41.5 ave 44 max 39 min
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Histogram: 1 0 0 0 1 0 1 0 0 1
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Neighs: 239.25 ave 292 max 197 min
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Histogram: 2 0 0 0 0 0 0 1 0 1
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Total # of neighbors = 957
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Ave neighs/atom = 2.27857
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Neighbor list builds = 997
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Dangerous builds = 0
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