forked from lijiext/lammps
123 lines
4.0 KiB
Groff
123 lines
4.0 KiB
Groff
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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1 by 1 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 50 dump.flow
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run 10000
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Memory usage per processor = 1.68525 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 1.0644427 -0.31382888 0 0.44395296 3.0018809 571.43371
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1000 1 -0.42965445 0 0.28225032 2.9617821 571.43371
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1500 1.0739874 -0.41189772 0 0.35267901 2.5626845 571.43371
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2000 1 -0.40814277 0 0.30376199 2.9235162 571.43371
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2500 1.1929962 -0.38734818 0 0.4619515 2.8343165 571.43371
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3000 1 -0.44746792 0 0.26443684 2.6627188 571.43371
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3500 1.010095 -0.40989137 0 0.30920005 2.5630541 571.43371
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4000 1 -0.41152442 0 0.30038034 2.6280421 571.43371
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4500 1.0014311 -0.38736161 0 0.32556193 2.4644773 571.43371
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5000 1 -0.39407987 0 0.31782489 2.4614403 571.43371
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5500 1.1069931 -0.45231944 0 0.3357542 2.4643506 571.43371
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6000 1 -0.45436915 0 0.25753561 2.5746902 571.43371
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6500 1.0330238 -0.38921069 0 0.34620389 2.7826579 571.43371
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7000 1 -0.44431846 0 0.2675863 2.5673807 571.43371
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7500 1.0140984 -0.46901787 0 0.25292361 2.3961693 571.43371
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8000 1 -0.45965057 0 0.2522542 2.1341657 571.43371
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8500 0.99284806 -0.43949501 0 0.26731825 2.3634229 571.43371
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9000 1 -0.46508823 0 0.24681654 2.3230725 571.43371
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9500 1.1114345 -0.4020811 0 0.3891544 2.559154 571.43371
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10000 1.0176833 -0.42582303 0 0.29867054 2.5282372 571.43371
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Loop time of 0.59033 on 1 procs for 10000 steps with 420 atoms
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Pair time (%) = 0.21827 (36.9742)
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Neigh time (%) = 0.066401 (11.2481)
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Comm time (%) = 0.0182707 (3.095)
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Outpt time (%) = 0.129952 (22.0134)
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Other time (%) = 0.157437 (26.6692)
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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: 52 ave 52 max 52 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 957 ave 957 max 957 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 957
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Ave neighs/atom = 2.27857
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Neighbor list builds = 994
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Dangerous builds = 0
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