forked from lijiext/lammps
138 lines
4.7 KiB
Groff
138 lines
4.7 KiB
Groff
LAMMPS (18 Feb 2013)
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# 2d LJ obstacle flow
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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 40 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 (51.3743 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 840 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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120 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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120 atoms in group upper
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group boundary union lower upper
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240 atoms in group boundary
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group flow subtract all boundary
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600 atoms in group flow
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set group lower type 2
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120 settings made for type
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set group upper type 3
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120 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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# Poiselle 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 -0.5 0.0
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fix 6 flow addforce 1.0 0.0 0.0
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# 2 obstacles
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region void1 sphere 10 4 0 3
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delete_atoms region void1
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Deleted 36 atoms, new total = 804
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region void2 sphere 20 7 0 3
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delete_atoms region void2
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Deleted 35 atoms, new total = 769
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fix 7 flow indent 100 sphere 10 4 0 4
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fix 8 flow indent 100 sphere 20 7 0 4
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fix 9 all enforce2d
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# Run
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timestep 0.003
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thermo 1000
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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 100 dump.obstacle
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#dump 1 all image 500 image.*.jpg type type # zoom 1.6 adiam 1.5
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#dump_modify 1 pad 5
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run 25000
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Memory usage per processor = 2.07044 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 1.0027471 0 0 0.68849216 0.46317653 1143.0857
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1000 1 -0.33689286 0 0.34971312 1.2905426 1286.7728
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2000 1 -0.36746164 0 0.31914434 1.1668828 1313.44
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3000 1 -0.52004751 0 0.16655848 1.4177739 1324.489
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4000 1 -0.50683869 0 0.17976729 1.4851498 1370.896
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5000 1 -0.49074513 0 0.19586085 1.2870129 1411.5513
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6000 1 -0.45051896 0 0.23608702 1.2173953 1441.7581
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7000 1 -0.44428914 0 0.24231685 1.2136189 1451.7268
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8000 1 -0.41943736 0 0.26716862 1.0476856 1463.0805
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9000 1 -0.42143857 0 0.26516741 1.1040812 1449.7584
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10000 1 -0.40181705 0 0.28478893 0.97148485 1448.5974
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11000 1 -0.4088962 0 0.27770978 1.1761219 1440.3567
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12000 1 -0.38630717 0 0.30029881 1.0593811 1444.9934
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13000 1 -0.37152911 0 0.31507687 0.98075952 1448.0726
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14000 1 -0.37370096 0 0.31290502 1.0046443 1449.4749
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15000 1 -0.39915937 0 0.28744662 1.0240313 1452.3583
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16000 1 -0.37562636 0 0.31097963 1.0053468 1452.3514
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17000 1 -0.35736161 0 0.32924437 1.070682 1452.898
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18000 1 -0.38767402 0 0.29893196 1.0418661 1456.1288
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19000 1 -0.38489181 0 0.30171417 1.0361798 1446.8804
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20000 1 -0.39521864 0 0.29138735 1.0754044 1447.4619
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21000 1 -0.37845983 0 0.30814615 1.0072922 1453.8721
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22000 1 -0.40926684 0 0.27733914 1.0929362 1452.8181
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23000 1 -0.3586683 0 0.32793768 1.006092 1459.6104
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24000 1 -0.38908821 0 0.29751777 0.95291948 1464.8522
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25000 1 -0.38890426 0 0.29770172 0.95284427 1455.9361
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Loop time of 1.73023 on 1 procs for 25000 steps with 769 atoms
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Pair time (%) = 0.509133 (29.4258)
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Neigh time (%) = 0.144696 (8.36287)
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Comm time (%) = 0.02689 (1.55413)
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Outpt time (%) = 0.000263929 (0.015254)
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Other time (%) = 1.04924 (60.6419)
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Nlocal: 769 ave 769 max 769 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 48 ave 48 max 48 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 1624 ave 1624 max 1624 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1624
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Ave neighs/atom = 2.11183
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Neighbor list builds = 1642
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Dangerous builds = 0
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