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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1 by 1 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 25 dump.flow
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run 10000
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Memory usage per processor = 2.05834 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 1.0990751 -0.36396768 0 0.41846911 2.5229954 575.44891
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1000 1 -0.34609791 0 0.36580685 1.9739861 584.56264
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1500 1.2112861 -0.39062708 0 0.47169327 1.5221639 587.13863
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2000 1 -0.39956949 0 0.31233527 1.2499009 582.89761
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2500 1.2236323 -0.40128446 0 0.46982521 1.4279626 569.92814
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3000 1 -0.48849341 0 0.22341135 1.5094342 553.53722
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3500 1.2404531 -0.63017461 0 0.25290984 1.7684919 535.11692
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4000 1 -0.71551408 0 -0.0036093194 2.2079801 516.62236
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4500 1.2253142 -0.76279403 0 0.10951296 2.6160527 503.09551
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5000 1 -0.79031676 0 -0.078411998 3.0921313 499.00007
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5500 1.2025712 -0.74032174 0 0.11579442 2.5892112 502.06255
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6000 1 -0.6581062 0 0.053798563 2.0984473 510.32132
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6500 1.2126636 -0.65632165 0 0.20697931 2.0771501 515.46227
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7000 1 -0.68607157 0 0.02583319 1.9548014 518.03757
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7500 1.2318514 -0.64168507 0 0.23527579 1.8621166 515.41686
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8000 1 -0.69622159 0 0.015683171 2.1564483 508.61671
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8500 1.2204376 -0.74071986 0 0.12811549 2.3967887 501.80266
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9000 1 -0.79193368 0 -0.080028922 2.4413256 499.77059
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9500 1.2151255 -0.75195108 0 0.11310255 2.4315907 500.33116
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10000 1 -0.76066018 0 -0.048755416 2.4113886 502.50751
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Loop time of 0.440015 on 1 procs for 10000 steps with 420 atoms
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Pair time (%) = 0.136467 (31.0142)
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Neigh time (%) = 0.0267653 (6.08282)
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Comm time (%) = 0.00789261 (1.79371)
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Outpt time (%) = 0.128578 (29.2214)
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Other time (%) = 0.140311 (31.8879)
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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: 1124 ave 1124 max 1124 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1124
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Ave neighs/atom = 2.67619
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Neighbor list builds = 562
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Dangerous builds = 0
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