LAMMPS (18 Feb 2013) # 2d LJ obstacle flow dimension 2 boundary p s p atom_style atomic neighbor 0.3 bin neigh_modify delay 5 # create geometry lattice hex 0.7 Lattice spacing in x,y,z = 1.28436 2.22457 1.28436 region box block 0 40 0 10 -0.25 0.25 create_box 3 box Created orthogonal box = (0 0 -0.321089) to (51.3743 22.2457 0.321089) 4 by 1 by 1 MPI processor grid create_atoms 1 box Created 840 atoms mass 1 1.0 mass 2 1.0 mass 3 1.0 # LJ potentials pair_style lj/cut 1.12246 pair_coeff * * 1.0 1.0 1.12246 # define groups region 1 block INF INF INF 1.25 INF INF group lower region 1 120 atoms in group lower region 2 block INF INF 8.75 INF INF INF group upper region 2 120 atoms in group upper group boundary union lower upper 240 atoms in group boundary group flow subtract all boundary 600 atoms in group flow set group lower type 2 120 settings made for type set group upper type 3 120 settings made for type # initial velocities compute mobile flow temp velocity flow create 1.0 482748 temp mobile fix 1 all nve fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0 fix_modify 2 temp mobile # Poiselle flow velocity boundary set 0.0 0.0 0.0 fix 3 lower setforce 0.0 0.0 0.0 fix 4 upper setforce 0.0 NULL 0.0 fix 5 upper aveforce 0.0 -0.5 0.0 fix 6 flow addforce 1.0 0.0 0.0 # 2 obstacles region void1 sphere 10 4 0 3 delete_atoms region void1 Deleted 36 atoms, new total = 804 region void2 sphere 20 7 0 3 delete_atoms region void2 Deleted 35 atoms, new total = 769 fix 7 flow indent 100 sphere 10 4 0 4 fix 8 flow indent 100 sphere 20 7 0 4 fix 9 all enforce2d # Run timestep 0.003 thermo 1000 thermo_modify temp mobile WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436) #dump 1 all atom 100 dump.obstacle #dump 1 all image 500 image.*.jpg type type # zoom 1.6 adiam 1.5 #dump_modify 1 pad 5 run 25000 Memory usage per processor = 2.06043 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 1.0004177 0 0 0.68689281 0.46210058 1143.0857 1000 1 -0.32494012 0 0.36166587 1.2240503 1282.5239 2000 1 -0.37815616 0 0.30844982 1.0642877 1312.5691 3000 1 -0.49062349 0 0.1959825 1.5239344 1322.2627 4000 1 -0.50104941 0 0.18555657 1.4605776 1367.6505 5000 1 -0.4655479 0 0.22105808 1.3317864 1406.9197 6000 1 -0.50936502 0 0.17724096 1.2130158 1424.3621 7000 1 -0.44959207 0 0.23701391 1.1070391 1443.1 8000 1 -0.42617261 0 0.26043338 1.2005043 1444.8955 9000 1 -0.41192389 0 0.2746821 1.0022569 1450.9691 10000 1 -0.40940409 0 0.27720189 0.98653582 1447.7805 11000 1 -0.4093125 0 0.27729348 1.0625786 1446.6852 12000 1 -0.41948268 0 0.26712331 1.1166793 1449.6135 13000 1 -0.38874722 0 0.29785877 0.99617473 1456.1633 14000 1 -0.40067763 0 0.28592835 0.98191459 1454.6009 15000 1 -0.39026612 0 0.29633987 1.0245506 1452.7783 16000 1 -0.39139643 0 0.29520955 1.0281029 1451.2662 17000 1 -0.37821271 0 0.30839327 1.0108601 1454.1047 18000 1 -0.37382372 0 0.31278227 0.93743647 1457.2083 19000 1 -0.3737367 0 0.31286928 1.0333603 1458.6131 20000 1 -0.37232139 0 0.31428459 1.0471568 1448.6511 21000 1 -0.40114891 0 0.28545707 1.0045402 1455.5644 22000 1 -0.36552339 0 0.32108259 0.99841802 1459.4723 23000 1 -0.35573934 0 0.33086665 0.89283563 1460.8941 24000 1 -0.3608262 0 0.32577978 1.0097641 1453.0004 25000 1 -0.36649381 0 0.32011217 0.98366691 1451.5444 Loop time of 0.818261 on 4 procs for 25000 steps with 769 atoms Pair time (%) = 0.130597 (15.9603) Neigh time (%) = 0.0388979 (4.75373) Comm time (%) = 0.20022 (24.469) Outpt time (%) = 0.000515699 (0.0630239) Other time (%) = 0.44803 (54.754) Nlocal: 192.25 ave 242 max 159 min Histogram: 2 0 0 0 0 1 0 0 0 1 Nghost: 43 ave 45 max 39 min Histogram: 1 0 0 0 0 0 0 0 2 1 Neighs: 414 ave 588 max 284 min Histogram: 2 0 0 0 0 0 1 0 0 1 Total # of neighbors = 1656 Ave neighs/atom = 2.15345 Neighbor list builds = 1641 Dangerous builds = 1