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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2 by 2 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 = 2.06205 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 0.44989866 1.4547395 570.04942
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3000 1 -0.49143403 0 0.22047073 1.5348969 554.87718
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3500 1.2444908 -0.597618 0 0.2883409 1.8757604 536.90691
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4000 1 -0.70133089 0 0.010573874 2.1399937 521.35928
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4500 1.2212572 -0.74525028 0 0.12416857 2.7605953 507.52559
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5000 1 -0.77887442 0 -0.066969662 2.9849792 501.10169
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5500 1.2118683 -0.76479769 0 0.097937148 2.7555194 505.25255
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6000 1 -0.64166654 0 0.070238224 2.4653816 510.17292
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6500 1.2230732 -0.66072614 0 0.20998549 2.0855543 517.97007
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7000 1 -0.61750407 0 0.094400687 1.9316563 520.97755
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7500 1.2289276 -0.68159213 0 0.19328728 2.0003789 520.18556
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8000 1 -0.69786226 0 0.014042499 2.1485637 517.24977
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8500 1.2206044 -0.75028089 0 0.11867321 2.3924356 513.28362
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9000 1 -0.75191705 0 -0.040012285 2.521768 509.91505
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9500 1.2149548 -0.71491732 0 0.15001477 2.3827722 508.86228
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10000 1 -0.71239141 0 -0.00048664424 2.3193862 508.75244
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Loop time of 0.334578 on 4 procs for 10000 steps with 420 atoms
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Pair time (%) = 0.034201 (10.2221)
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Neigh time (%) = 0.00749511 (2.24017)
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Comm time (%) = 0.0808396 (24.1616)
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Outpt time (%) = 0.0899565 (26.8865)
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Other time (%) = 0.122086 (36.4895)
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Nlocal: 105 ave 107 max 104 min
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Histogram: 2 0 0 1 0 0 0 0 0 1
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Nghost: 43.5 ave 45 max 42 min
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Histogram: 1 0 0 1 0 0 1 0 0 1
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Neighs: 279.5 ave 296 max 265 min
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Histogram: 2 0 0 0 0 0 0 1 0 1
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Total # of neighbors = 1118
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Ave neighs/atom = 2.6619
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Neighbor list builds = 565
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Dangerous builds = 0
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