forked from lijiext/lammps
136 lines
4.7 KiB
Groff
136 lines
4.7 KiB
Groff
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LAMMPS (10 Jan 2012)
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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:442)
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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 = 2.06342 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 -0.33689286 0 0.34971312 1.2907615 1286.5545
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2000 1 -0.36746164 0 0.31914434 1.1670767 1313.2217
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3000 1 -0.52004751 0 0.16655848 1.4180076 1324.2707
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4000 1 -0.50683859 0 0.17976739 1.4853867 1370.6777
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5000 1 -0.49212307 0 0.19448291 1.2865932 1411.3324
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6000 1 -0.45795739 0 0.22864859 1.242781 1441.6839
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7000 1 -0.443252 0 0.24335398 1.2417302 1445.4704
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8000 1 -0.37679433 0 0.30981165 1.1957462 1448.9419
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9000 1 -0.41492237 0 0.27168361 1.0747045 1450.089
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10000 1 -0.40197739 0 0.28462859 1.0279259 1456.1397
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11000 1 -0.43056157 0 0.25604441 1.0722172 1449.4829
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12000 1 -0.41156343 0 0.27504255 1.1499381 1452.9273
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13000 1 -0.41466957 0 0.27193641 1.0548151 1455.565
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14000 1 -0.41349951 0 0.27310647 1.0064325 1459.8774
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15000 1 -0.4058151 0 0.28079088 0.96339054 1459.8033
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16000 1 -0.37996671 0 0.30663928 1.0352366 1455.9433
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17000 1 -0.35238448 0 0.3342215 0.94045311 1467.1239
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18000 1 -0.39054272 0 0.29606326 1.0575731 1462.7124
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19000 1 -0.36310964 0 0.32349634 0.97451832 1467.3645
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20000 1 -0.37725444 0 0.30935154 0.98660138 1461.9506
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21000 1 -0.37974771 0 0.30685827 0.94488958 1460.4569
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22000 1 -0.35523952 0 0.33136646 1.0169815 1461.2727
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23000 1 -0.36389429 0 0.32271169 1.0120096 1467.6367
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24000 1 -0.40916195 0 0.27744403 0.95800623 1463.0811
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25000 1 -0.39382698 0 0.292779 0.95226646 1460.6167
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Loop time of 1.79053 on 1 procs for 25000 steps with 769 atoms
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Pair time (%) = 0.497143 (27.7651)
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Neigh time (%) = 0.13512 (7.54639)
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Comm time (%) = 0.0265169 (1.48095)
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Outpt time (%) = 0.147151 (8.21829)
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Other time (%) = 0.984599 (54.9892)
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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: 44 ave 44 max 44 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 1647 ave 1647 max 1647 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1647
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Ave neighs/atom = 2.14174
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Neighbor list builds = 1647
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Dangerous builds = 0
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