forked from lijiext/lammps
128 lines
4.2 KiB
Groff
128 lines
4.2 KiB
Groff
LAMMPS (18 Feb 2013)
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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:436)
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#dump 1 all atom 500 dump.flow
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#dump 1 all image 100 image.*.jpg type type # zoom 1.6 adiam 1.5
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#dump_modify 1 pad 5
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run 10000
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Memory usage per processor = 2.06376 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 1 0 0 0.71190476 0.52314537 571.54286
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500 1.0990751 -0.36396768 0 0.41846911 2.522517 575.55806
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1000 1 -0.34609791 0 0.36580685 1.9736175 584.67179
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1500 1.2112861 -0.39062708 0 0.47169327 1.521881 587.24778
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2000 1 -0.39956949 0 0.31233527 1.2496669 583.00676
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2500 1.2236323 -0.40128446 0 0.46982521 1.4276891 570.03729
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3000 1 -0.48849341 0 0.22341135 1.5091366 553.64637
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3500 1.2404531 -0.63017461 0 0.25290984 1.7681313 535.22607
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4000 1 -0.71551407 0 -0.003609313 2.2075137 516.73151
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4500 1.2253143 -0.76279415 0 0.10951296 2.6154841 503.20466
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5000 1 -0.79031519 0 -0.078410425 3.0914492 499.10917
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5500 1.2025432 -0.74031121 0 0.115785 2.5889437 502.17138
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6000 1 -0.64454518 0 0.067359583 2.0907022 510.47702
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6500 1.2112733 -0.65703634 0 0.20527486 2.054449 515.41213
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7000 1 -0.61856581 0 0.093338954 1.9843361 516.79512
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7500 1.2212907 -0.67431193 0 0.19513077 1.9939559 517.17301
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8000 1 -0.69966668 0 0.012238083 2.1559293 510.52934
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8500 1.2245982 -0.73461969 0 0.13717758 2.4482542 506.2679
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9000 1 -0.697338 0 0.014566762 2.4757604 503.86953
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9500 1.1882 -0.66622491 0 0.17966032 2.3295348 505.67684
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10000 1 -0.70364194 0 0.008262826 2.218568 507.64681
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Loop time of 0.328633 on 1 procs for 10000 steps with 420 atoms
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Pair time (%) = 0.139281 (42.3819)
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Neigh time (%) = 0.028775 (8.75596)
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Comm time (%) = 0.00759435 (2.31089)
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Outpt time (%) = 0.000191689 (0.058329)
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Other time (%) = 0.152791 (46.493)
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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: 1116 ave 1116 max 1116 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1116
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Ave neighs/atom = 2.65714
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Neighbor list builds = 563
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Dangerous builds = 0
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