LAMMPS (9 Jan 2009) # 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) 1 by 1 by 1 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 dump 1 all atom 100 dump.obstacle #dump 1 all custom 100 dump.custom id type x y z vx vy run 25000 Memory usage per processor = 1.70365 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 1.0027471 0 0 0.68849216 0.463265 1142.8674 1000 1 -0.33974838 0 0.3468576 1.3038702 1270.08 2000 1 -0.39015699 0 0.296449 1.3186607 1302.3377 3000 1 -0.46396059 0 0.22264539 1.4481737 1319.6122 4000 1 -0.5496054 0 0.13700058 1.4226554 1363.8627 5000 1 -0.48050604 0 0.20609995 1.2559184 1407.1184 6000 1 -0.48128066 0 0.20532532 1.269977 1433.5837 7000 1 -0.40707539 0 0.2795306 1.1836577 1441.9606 8000 1 -0.43843955 0 0.24816644 1.1680682 1445.6274 9000 1 -0.37805786 0 0.30854812 1.0549192 1453.6089 10000 1 -0.40408007 0 0.28252592 1.0810363 1446.2246 11000 1 -0.42972416 0 0.25688183 1.1044938 1443.9994 12000 1 -0.41545586 0 0.27115012 1.1307776 1447.7388 13000 1 -0.36928332 0 0.31732266 0.97287103 1456.3013 14000 1 -0.40912145 0 0.27748454 0.95493422 1459.6415 15000 1 -0.37477252 0 0.31183347 1.0249663 1468.7959 16000 1 -0.38531111 0 0.30129487 1.0220375 1462.2135 17000 1 -0.37376992 0 0.31283607 0.97728961 1461.4028 18000 1 -0.37434423 0 0.31226175 0.96886643 1463.9162 19000 1 -0.36998688 0 0.3166191 0.91573344 1462.3663 20000 1 -0.34624142 0 0.34036456 0.9870418 1458.2772 21000 1 -0.39671499 0 0.28989099 1.0313285 1453.5442 22000 1 -0.35842296 0 0.32818302 0.98937969 1454.5928 23000 1 -0.36252176 0 0.32408422 0.98605146 1457.477 24000 1 -0.38519815 0 0.30140784 1.0132503 1466.8342 25000 1 -0.38889832 0 0.29770766 0.99272161 1462.2441 Loop time of 3.06261 on 1 procs for 25000 steps with 769 atoms Pair time (%) = 0.855637 (27.9382) Neigh time (%) = 0.193352 (6.31331) Comm time (%) = 0.0499125 (1.62974) Outpt time (%) = 0.298109 (9.73383) Other time (%) = 1.6656 (54.3849) Nlocal: 769 ave 769 max 769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 45 ave 45 max 45 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1615 ave 1615 max 1615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1615 Ave neighs/atom = 2.10013 Neighbor list builds = 1636 Dangerous builds = 0