forked from lijiext/lammps
131 lines
4.3 KiB
Groff
131 lines
4.3 KiB
Groff
LAMMPS (1 Feb 2014)
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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:439)
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#dump 1 all atom 500 dump.flow
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#dump 2 all image 100 image.*.jpg type type # zoom 1.6 adiam 1.5
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#dump_modify 2 pad 5
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#dump 3 all movie 100 movie.mpg type type # zoom 1.6 adiam 1.5
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#dump_modify 3 pad 5
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run 10000
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Memory usage per processor = 2.06206 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 1.0758737 -0.36090417 0 0.40501541 2.7822308 575.0659
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1000 1 -0.35701441 0 0.35489035 2.0575313 585.71407
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1500 1.2368663 -0.37709732 0 0.50343367 1.4865879 587.193
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2000 1 -0.39362939 0 0.31827537 1.4236 578.9418
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2500 1.2272957 -0.423819 0 0.44989866 1.454461 570.15856
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3000 1 -0.49143403 0 0.22047073 1.5345951 554.98633
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3500 1.2444908 -0.59761803 0 0.28834092 1.875379 537.01606
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4000 1 -0.70133161 0 0.010573147 2.1395416 521.46845
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4500 1.2212352 -0.74763375 0 0.1217694 2.7598268 507.63512
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5000 1 -0.7889135 0 -0.077008742 2.9809426 501.21601
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5500 1.1965673 -0.78262115 0 0.069220825 2.8192028 505.3984
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6000 1 -0.71434201 0 -0.0024372499 2.346053 512.05291
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6500 1.203859 -0.67621716 0 0.18081576 2.1621043 518.624
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7000 1 -0.66493592 0 0.046968842 1.8459166 519.01312
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7500 1.2065975 -0.69903932 0 0.15994317 2.0439995 515.42888
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8000 1 -0.71320172 0 -0.0012969589 2.1303566 511.98833
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8500 1.2146567 -0.72062191 0 0.144098 2.4268382 504.80659
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9000 1 -0.74806158 0 -0.036156822 2.5758196 502.43487
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9500 1.1970932 -0.73220717 0 0.1200092 2.585169 504.06803
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10000 1 -0.71105178 0 0.00085297794 2.3528576 507.92052
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Loop time of 0.221735 on 4 procs for 10000 steps with 420 atoms
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Pair time (%) = 0.0346093 (15.6084)
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Neigh time (%) = 0.0078088 (3.52168)
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Comm time (%) = 0.0817159 (36.8529)
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Outpt time (%) = 0.000392079 (0.176823)
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Other time (%) = 0.097209 (43.8402)
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Nlocal: 105 ave 107 max 103 min
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Histogram: 1 0 0 0 0 2 0 0 0 1
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Nghost: 42.75 ave 46 max 37 min
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Histogram: 1 0 0 0 0 0 0 2 0 1
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Neighs: 276.5 ave 295 max 257 min
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Histogram: 1 0 1 0 0 0 0 0 1 1
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Total # of neighbors = 1106
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Ave neighs/atom = 2.63333
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Neighbor list builds = 564
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Dangerous builds = 0
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