forked from lijiext/lammps
123 lines
4.0 KiB
Groff
123 lines
4.0 KiB
Groff
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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 25 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 1.0758737 -0.36090417 0 0.40501541 2.782759 574.95676
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1000 1 -0.35701441 0 0.35489035 2.0579148 585.60492
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1500 1.2368663 -0.37709732 0 0.50343367 1.4868643 587.08385
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2000 1 -0.39362939 0 0.31827537 1.4238684 578.83266
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2500 1.2272957 -0.423819 0 0.44989865 1.4547395 570.04942
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3000 1 -0.49143404 0 0.22047072 1.5348968 554.87718
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3500 1.2444907 -0.59761795 0 0.28834088 1.8757604 536.90691
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4000 1 -0.70134359 0 0.010561171 2.1398674 521.35908
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4500 1.2204821 -0.74251795 0 0.1263491 2.7628995 507.52799
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5000 1 -0.77812124 0 -0.066216477 2.9593453 500.99765
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5500 1.2036047 -0.76286922 0 0.093982666 2.6929974 506.25167
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6000 1 -0.77204718 0 -0.060142418 2.4240012 509.91665
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6500 1.2142987 -0.71937137 0 0.14509369 2.2503511 517.34969
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7000 1 -0.65416249 0 0.057742269 2.147319 518.76914
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7500 1.2280812 -0.68399882 0 0.19027806 2.0299907 517.0026
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8000 1 -0.71589339 0 -0.0039886296 2.2415408 513.76983
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8500 1.2274811 -0.70229467 0 0.17155497 2.1849604 512.25569
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9000 1 -0.75920668 0 -0.047301917 2.4592389 508.74337
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9500 1.2470681 -0.69158384 0 0.1962099 2.1530665 508.86868
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10000 1 -0.74646656 0 -0.034561799 2.3332271 509.78267
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Loop time of 4.41382 on 4 procs for 10000 steps with 420 atoms
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Pair time (%) = 0.0798401 (1.80886)
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Neigh time (%) = 0.013763 (0.311815)
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Comm time (%) = 2.65315 (60.11)
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Outpt time (%) = 0.310198 (7.02788)
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Other time (%) = 1.35687 (30.7415)
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Nlocal: 105 ave 107 max 103 min
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Histogram: 1 0 1 0 0 0 0 1 0 1
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Nghost: 44.75 ave 49 max 41 min
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Histogram: 1 1 0 0 0 0 0 1 0 1
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Neighs: 278 ave 296 max 259 min
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Histogram: 1 0 0 0 1 0 1 0 0 1
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Total # of neighbors = 1112
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Ave neighs/atom = 2.64762
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Neighbor list builds = 565
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Dangerous builds = 0
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