forked from lijiext/lammps
135 lines
4.6 KiB
Groff
135 lines
4.6 KiB
Groff
LAMMPS (7 Jul 2009)
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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 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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dump 1 all atom 100 dump.obstacle
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#dump 1 all custom 100 dump.custom id type x y z vx vy
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run 25000
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Memory usage per processor = 1.70365 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 0.463265 1142.8674
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1000 1 -0.33974838 0 0.3468576 1.3038702 1270.08
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2000 1 -0.39015699 0 0.296449 1.3186607 1302.3377
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3000 1 -0.46396059 0 0.22264539 1.4481737 1319.6122
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4000 1 -0.5496054 0 0.13700058 1.4226554 1363.8627
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5000 1 -0.48050604 0 0.20609995 1.2559184 1407.1184
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6000 1 -0.48128066 0 0.20532532 1.269977 1433.5837
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7000 1 -0.40707539 0 0.2795306 1.1836577 1441.9606
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8000 1 -0.43843955 0 0.24816644 1.1680682 1445.6274
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9000 1 -0.37805786 0 0.30854812 1.0549192 1453.6089
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10000 1 -0.40408007 0 0.28252592 1.0810363 1446.2246
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11000 1 -0.42972416 0 0.25688183 1.1044938 1443.9994
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12000 1 -0.41545586 0 0.27115012 1.1307776 1447.7388
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13000 1 -0.36928332 0 0.31732266 0.97287103 1456.3013
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14000 1 -0.40912145 0 0.27748454 0.95493422 1459.6415
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15000 1 -0.37477252 0 0.31183347 1.0249663 1468.7959
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16000 1 -0.38531111 0 0.30129487 1.0220375 1462.2135
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17000 1 -0.37376992 0 0.31283607 0.97728961 1461.4028
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18000 1 -0.37434423 0 0.31226175 0.96886643 1463.9162
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19000 1 -0.36998688 0 0.3166191 0.91573344 1462.3663
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20000 1 -0.34624142 0 0.34036456 0.9870418 1458.2772
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21000 1 -0.39671499 0 0.28989099 1.0313285 1453.5442
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22000 1 -0.35842296 0 0.32818302 0.98937969 1454.5928
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23000 1 -0.36252176 0 0.32408422 0.98605146 1457.477
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24000 1 -0.38519815 0 0.30140784 1.0132503 1466.8342
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25000 1 -0.38889832 0 0.29770766 0.99272161 1462.2441
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Loop time of 3.10203 on 1 procs for 25000 steps with 769 atoms
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Pair time (%) = 0.8701 (28.0494)
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Neigh time (%) = 0.199963 (6.44621)
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Comm time (%) = 0.0503469 (1.62303)
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Outpt time (%) = 0.296119 (9.54599)
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Other time (%) = 1.6855 (54.3354)
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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: 45 ave 45 max 45 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 1615 ave 1615 max 1615 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1615
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Ave neighs/atom = 2.10013
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Neighbor list builds = 1636
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Dangerous builds = 0
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