mirror of https://github.com/lammps/lammps.git
135 lines
4.6 KiB
Groff
135 lines
4.6 KiB
Groff
LAMMPS (22 June 2007)
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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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4 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 35 atoms, new total = 805
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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 = 770
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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 tag type x y z vx vy
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run 25000
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Memory usage per processor = 1.44234 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 1.0006918 0 0 0.68683847 0.48039951 733.92473
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1000 1 -0.3603446 0 0.32601904 1.5725867 779.90508
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2000 1 -0.42832732 0 0.25803632 1.3587382 813.11821
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3000 1 -0.47232806 0 0.21403558 1.4341388 844.88084
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4000 1 -0.52763648 0 0.15872716 1.5459739 875.13499
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5000 1 -0.48314311 0 0.20322052 1.4357888 907.02154
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6000 1 -0.472141 0 0.21422264 1.3030726 924.98416
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7000 1 -0.44830722 0 0.23805641 1.2882909 928.95817
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8000 1 -0.43371728 0 0.25264635 1.132775 927.35692
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9000 1 -0.41463177 0 0.27173186 1.1209309 921.76003
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10000 1 -0.38315652 0 0.30320712 1.0966664 922.24088
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11000 1 -0.37156486 0 0.31479878 1.1423804 919.78903
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12000 1 -0.3742195 0 0.31214414 1.0593775 928.05099
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13000 1 -0.38124076 0 0.30512288 1.1256769 929.73097
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14000 1 -0.38555026 0 0.30081337 1.0946739 933.53885
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15000 1 -0.40703488 0 0.27932876 1.0764066 930.2934
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16000 1 -0.3725232 0 0.31384044 1.0011147 931.1519
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17000 1 -0.38470452 0 0.30165912 0.99838577 928.91833
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18000 1 -0.40199729 0 0.28436634 1.0888096 932.68523
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19000 1 -0.37259199 0 0.31377165 0.97032094 938.58622
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20000 1 -0.44719826 0 0.23916537 1.0118322 936.68972
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21000 1 -0.39518804 0 0.29117559 1.0584198 935.59526
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22000 1 -0.36368989 0 0.32267374 1.0593392 935.25352
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23000 1 -0.41084354 0 0.27552009 0.9952792 936.90123
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24000 1 -0.39025763 0 0.29610601 1.014413 941.44567
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25000 1 -0.36909647 0 0.31726717 0.9812463 940.90255
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Loop time of 4.74776 on 4 procs for 25000 steps with 770 atoms
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Pair time (%) = 0.368852 (7.76898)
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Neigh time (%) = 0.124334 (2.6188)
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Comm time (%) = 1.96391 (41.365)
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Outpt time (%) = 0.360654 (7.59629)
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Other time (%) = 1.93001 (40.6509)
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Nlocal: 192.5 ave 240 max 158 min
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Histogram: 2 0 0 0 0 1 0 0 0 1
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Nghost: 42.5 ave 45 max 37 min
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Histogram: 1 0 0 0 0 0 0 0 2 1
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Neighs: 401.25 ave 559 max 288 min
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Histogram: 2 0 0 0 0 0 1 0 0 1
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Total # of neighbors = 1605
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Ave neighs/atom = 2.08442
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Neighbor list builds = 1636
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Dangerous builds = 0
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