forked from lijiext/lammps
141 lines
4.8 KiB
Groff
141 lines
4.8 KiB
Groff
LAMMPS (1 Feb 2014)
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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 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:439)
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#dump 1 all atom 100 dump.obstacle
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#dump 2 all image 500 image.*.jpg type type # zoom 1.6 adiam 1.5
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#dump_modify 2 pad 5
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#dump 3 all movie 500 movie.mpg type type # zoom 1.6 adiam 1.5
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#dump_modify 3 pad 5
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run 25000
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Memory usage per processor = 2.05581 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 1.0004177 0 0 0.68689281 0.46210058 1143.0857
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1000 1 -0.32494012 0 0.36166587 1.2240503 1282.5239
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2000 1 -0.37815616 0 0.30844982 1.0642877 1312.5691
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3000 1 -0.49062349 0 0.1959825 1.5239344 1322.2627
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4000 1 -0.50104941 0 0.18555657 1.4605776 1367.6505
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5000 1 -0.4655479 0 0.22105808 1.3317864 1406.9197
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6000 1 -0.50936502 0 0.17724096 1.2130158 1424.3621
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7000 1 -0.44959207 0 0.23701391 1.1070391 1443.1
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8000 1 -0.42617261 0 0.26043338 1.2005043 1444.8955
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9000 1 -0.41192389 0 0.2746821 1.0022569 1450.9691
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10000 1 -0.40940409 0 0.27720189 0.98653582 1447.7805
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11000 1 -0.4093125 0 0.27729348 1.0625786 1446.6852
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12000 1 -0.41948268 0 0.26712331 1.1166793 1449.6135
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13000 1 -0.38874722 0 0.29785877 0.99617473 1456.1633
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14000 1 -0.40067763 0 0.28592835 0.98191459 1454.6009
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15000 1 -0.39026612 0 0.29633987 1.0245506 1452.7783
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16000 1 -0.39139643 0 0.29520955 1.0281029 1451.2662
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17000 1 -0.37821271 0 0.30839327 1.0108601 1454.1047
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18000 1 -0.37382372 0 0.31278227 0.93743647 1457.2083
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19000 1 -0.3737367 0 0.31286928 1.0333603 1458.6131
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20000 1 -0.37232139 0 0.31428459 1.0471568 1448.6511
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21000 1 -0.40114891 0 0.28545707 1.0045402 1455.5644
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22000 1 -0.36552339 0 0.32108259 0.99841802 1459.4723
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23000 1 -0.35573934 0 0.33086665 0.89283563 1460.8941
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24000 1 -0.3608262 0 0.32577978 1.0097641 1453.0004
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25000 1 -0.36649381 0 0.32011217 0.98366691 1451.5444
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Loop time of 0.843615 on 4 procs for 25000 steps with 769 atoms
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Pair time (%) = 0.125471 (14.873)
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Neigh time (%) = 0.0379742 (4.50136)
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Comm time (%) = 0.221488 (26.2546)
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Outpt time (%) = 0.000505328 (0.0599003)
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Other time (%) = 0.458177 (54.3111)
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Nlocal: 192.25 ave 242 max 159 min
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Histogram: 2 0 0 0 0 1 0 0 0 1
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Nghost: 43 ave 45 max 39 min
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Histogram: 1 0 0 0 0 0 0 0 2 1
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Neighs: 414 ave 588 max 284 min
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Histogram: 2 0 0 0 0 0 1 0 0 1
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Total # of neighbors = 1656
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Ave neighs/atom = 2.15345
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Neighbor list builds = 1641
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Dangerous builds = 1
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