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) 1 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 = 2.07044 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 1.0027471 0 0 0.68849216 0.46317653 1143.0857 1000 1 -0.33689286 0 0.34971312 1.2905426 1286.7728 2000 1 -0.36746164 0 0.31914434 1.1668828 1313.44 3000 1 -0.52004751 0 0.16655848 1.4177739 1324.489 4000 1 -0.50683869 0 0.17976729 1.4851498 1370.896 5000 1 -0.49074513 0 0.19586085 1.2870129 1411.5513 6000 1 -0.45051896 0 0.23608702 1.2173953 1441.7581 7000 1 -0.44428914 0 0.24231685 1.2136189 1451.7268 8000 1 -0.41943736 0 0.26716862 1.0476856 1463.0805 9000 1 -0.42143857 0 0.26516741 1.1040812 1449.7584 10000 1 -0.40181705 0 0.28478893 0.97148485 1448.5974 11000 1 -0.4088962 0 0.27770978 1.1761219 1440.3567 12000 1 -0.38630717 0 0.30029881 1.0593811 1444.9934 13000 1 -0.37152911 0 0.31507687 0.98075952 1448.0726 14000 1 -0.37370096 0 0.31290502 1.0046443 1449.4749 15000 1 -0.39915937 0 0.28744662 1.0240313 1452.3583 16000 1 -0.37562636 0 0.31097963 1.0053468 1452.3514 17000 1 -0.35736161 0 0.32924437 1.070682 1452.898 18000 1 -0.38767402 0 0.29893196 1.0418661 1456.1288 19000 1 -0.38489181 0 0.30171417 1.0361798 1446.8804 20000 1 -0.39521864 0 0.29138735 1.0754044 1447.4619 21000 1 -0.37845983 0 0.30814615 1.0072922 1453.8721 22000 1 -0.40926684 0 0.27733914 1.0929362 1452.8181 23000 1 -0.3586683 0 0.32793768 1.006092 1459.6104 24000 1 -0.38908821 0 0.29751777 0.95291948 1464.8522 25000 1 -0.38890426 0 0.29770172 0.95284427 1455.9361 Loop time of 1.73023 on 1 procs for 25000 steps with 769 atoms Pair time (%) = 0.509133 (29.4258) Neigh time (%) = 0.144696 (8.36287) Comm time (%) = 0.02689 (1.55413) Outpt time (%) = 0.000263929 (0.015254) Other time (%) = 1.04924 (60.6419) Nlocal: 769 ave 769 max 769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1624 ave 1624 max 1624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1624 Ave neighs/atom = 2.11183 Neighbor list builds = 1642 Dangerous builds = 0