git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@23 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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sjplimp
74
examples/obstacle/in.obstacle
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74
examples/obstacle/in.obstacle
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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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region box block 0 40 0 10 -0.25 0.25
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create_box 3 box
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create_atoms 1
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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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region 2 block INF INF 8.75 INF INF INF
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group upper region 2
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group boundary union lower upper
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group flow subtract all boundary
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set lower atom 2
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set upper atom 3
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# initial velocities
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temperature mobile flow full
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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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region void2 sphere 20 7 0 3
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delete_atoms region void2
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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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133
examples/obstacle/log.obstacle.1Oct06.liberty.4
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133
examples/obstacle/log.obstacle.1Oct06.liberty.4
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LAMMPS (1 Oct 2006)
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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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region box block 0 40 0 10 -0.25 0.25
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create_box 3 box
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Created 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
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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 lower atom 2
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120 settings made
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set upper atom 3
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120 settings made
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# initial velocities
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temperature mobile flow full
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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 37 atoms, new total = 767
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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 1.0026027 0 0 0.68692013 0.47858472 733.92473
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1000 1 -0.37738477 0 0.30775213 1.5583691 784.71717
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2000 1 -0.41654339 0 0.26859351 1.4383017 811.91076
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3000 1 -0.457908 0 0.22722889 1.4560268 840.96593
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4000 1 -0.49703654 0 0.18810036 1.6667159 875.09273
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5000 1 -0.5036762 0 0.18146069 1.5201858 896.06529
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6000 1 -0.46146759 0 0.22366931 1.2626363 910.96886
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7000 1 -0.45319553 0 0.23194137 1.2400164 919.79024
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8000 1 -0.43703324 0 0.24810365 1.1687124 917.54854
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9000 1 -0.41944398 0 0.26569292 1.1506946 919.08596
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10000 1 -0.38212395 0 0.30301294 1.2159701 922.73564
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11000 1 -0.40131109 0 0.2838258 1.0143617 928.59439
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12000 1 -0.40729865 0 0.27783825 1.1463534 927.92228
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13000 1 -0.40247949 0 0.28265741 1.0362177 932.66931
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14000 1 -0.40708584 0 0.27805106 1.05021 931.20813
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15000 1 -0.38885172 0 0.29628518 0.97302912 932.47567
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16000 1 -0.36720972 0 0.31792717 1.0900379 929.29673
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17000 1 -0.38146707 0 0.30366982 1.0608592 931.83222
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18000 1 -0.38710515 0 0.29803175 0.91156243 940.47326
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19000 1 -0.38215507 0 0.30298183 1.049551 937.81127
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20000 1 -0.33197729 0 0.35315961 0.97020648 938.40346
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21000 1 -0.33775592 0 0.34738098 1.0035901 932.85086
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22000 1 -0.38733229 0 0.29780461 1.0175281 926.40207
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23000 1 -0.35819884 0 0.32693805 1.0468418 927.63479
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24000 1 -0.36327235 0 0.32186455 1.0859266 930.98575
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25000 1 -0.41296958 0 0.27216731 1.0157726 929.59365
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Loop time of 4.53299 on 4 procs for 25000 steps with 767 atoms
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Pair time (%) = 0.355299 (7.83807)
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Neigh time (%) = 0.1305 (2.87891)
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Comm time (%) = 1.82422 (40.2431)
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Outpt time (%) = 0.366969 (8.09551)
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Other time (%) = 1.856 (40.9444)
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Nlocal: 191.75 ave 243 max 152 min
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Histogram: 1 1 0 0 0 1 0 0 0 1
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Nghost: 41.75 ave 45 max 40 min
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Histogram: 1 0 2 0 0 0 0 0 0 1
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Neighs: 405.5 ave 588 max 272 min
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Histogram: 2 0 0 0 0 0 1 0 0 1
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Total # of neighbors = 1622
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Ave neighs/atom = 2.11473
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Neighbor list builds = 1613
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Dangerous builds = 0
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133
examples/obstacle/log.obstacle.1Oct06.linux.1
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133
examples/obstacle/log.obstacle.1Oct06.linux.1
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LAMMPS (1 Oct 2006)
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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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region box block 0 40 0 10 -0.25 0.25
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create_box 3 box
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Created 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
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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 lower atom 2
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120 settings made
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set upper atom 3
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120 settings made
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# initial velocities
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temperature mobile flow full
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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 37 atoms, new total = 767
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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 = 1.46358 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 1.0019297 0 0 0.68645902 0.47826346 733.92473
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1000 1 -0.35063938 0 0.33449751 1.6522953 783.62722
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2000 1 -0.4338009 0 0.25133599 1.3442754 814.00845
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3000 1 -0.48560531 0 0.19953159 1.3851427 842.4322
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4000 1 -0.52446917 0 0.16066773 1.534073 880.36205
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5000 1 -0.46416349 0 0.22097341 1.288376 915.89876
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6000 1 -0.46692642 0 0.21821047 1.2806072 927.05522
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7000 1 -0.44824027 0 0.23689663 1.1691239 935.06903
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8000 1 -0.44835316 0 0.23678374 1.0958272 931.19324
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9000 1 -0.3927248 0 0.2924121 1.1093553 927.69772
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10000 1 -0.38347162 0 0.30166528 1.0818633 923.32891
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11000 1 -0.4036644 0 0.28147249 1.1190364 925.22091
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12000 1 -0.37573271 0 0.30940418 1.0661954 932.99191
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13000 1 -0.38127169 0 0.30386521 1.0347388 934.82878
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14000 1 -0.3917136 0 0.2934233 1.0359581 934.76479
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15000 1 -0.38159291 0 0.30354398 1.1029874 934.15381
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16000 1 -0.36036528 0 0.32477162 0.98739828 932.69222
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17000 1 -0.36939144 0 0.31574546 1.1260055 934.51009
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18000 1 -0.37198742 0 0.31314948 0.95796075 935.53765
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19000 1 -0.35008405 0 0.33505284 1.0525993 932.71924
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20000 1 -0.3946193 0 0.2905176 1.0181298 932.72262
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21000 1 -0.36508116 0 0.32005573 1.0466637 937.18711
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22000 1 -0.37402575 0 0.31111115 1.0836104 933.86271
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23000 1 -0.37087569 0 0.3142612 1.0454446 933.85941
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24000 1 -0.37779474 0 0.30734216 1.1488903 934.78585
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25000 1 -0.3530395 0 0.3320974 0.9608987 937.57522
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Loop time of 11.2929 on 1 procs for 25000 steps with 767 atoms
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Pair time (%) = 3.08741 (27.3394)
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Neigh time (%) = 0.90573 (8.02035)
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Comm time (%) = 0.344634 (3.05178)
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Outpt time (%) = 0.923682 (8.17932)
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Other time (%) = 6.03144 (53.4092)
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Nlocal: 767 ave 767 max 767 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 46 ave 46 max 46 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 1643 ave 1643 max 1643 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1643
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Ave neighs/atom = 2.14211
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Neighbor list builds = 1601
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Dangerous builds = 0
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