LAMMPS (1 Sept 2004) # 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 region box block 0 40 0 10 -0.25 0.25 create_box 3 box Created box = (0 0 -0.321089) to (51.3743 22.2457 0.321089) 1 by 1 by 1 processor grid create_atoms 1 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 join lower upper 240 atoms in group boundary group flow subtract all boundary 600 atoms in group flow set_type lower atom 2 120 changes made set_type upper atom 3 120 changes made # initial velocities temperature mobile flow full velocity flow create 1.0 482748 temp mobile fix 1 all nve fix 2 flow temp/rescale 1.0 1.0 200 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 37 atoms, new total = 767 fix 7 flow indent 100 4 10 4 0 0 0 0 fix 8 flow indent 100 4 20 7 0 0 0 0 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 tag type x y z vx vy run 25000 Memory usage per processor = 1.06157 Mbytes Step Temperature E_pair E_bond E_total Pressure Volume 0 1.0019297 0 0 0.68645902 0.47826346 733.92473 1000 1 -0.3541344 0 0.3310025 1.471929 788.80874 2000 1 -0.40581755 0 0.27931935 1.3444013 815.07966 3000 1 -0.53487842 0 0.15025847 1.5881028 838.85908 4000 1 -0.56788721 0 0.11724969 1.5870075 867.65296 5000 1 -0.49969634 0 0.18544056 1.3461368 897.39498 6000 1 -0.46128743 0 0.22384946 1.2535238 916.0006 7000 1 -0.44495472 0 0.24018217 1.2604379 923.45772 8000 1 -0.43113095 0 0.25400595 1.3020687 922.74025 9000 1 -0.37283611 0 0.31230079 1.0383053 926.35044 10000 1 -0.41317676 0 0.27196014 1.0430468 923.77242 11000 1 -0.39163654 0 0.29350036 1.1417985 924.17464 12000 1 -0.40243311 0 0.28270378 1.1857218 926.0797 13000 1 -0.39552697 0 0.28960993 1.0909948 930.73504 14000 1 -0.38651967 0 0.29861723 1.019887 932.46408 15000 1 -0.36137982 0 0.32375708 1.0862526 934.52524 16000 1 -0.38895837 0 0.29617853 1.0782077 937.54986 17000 1 -0.36593408 0 0.31920282 1.0433347 937.86368 18000 1 -0.36862138 0 0.31651552 1.0541325 936.44677 19000 1 -0.34653171 0 0.33860519 1.0383193 936.06753 20000 1 -0.4198566 0 0.26528029 1.1931375 929.06482 21000 1 -0.37716741 0 0.30796949 1.0620287 933.67326 22000 1 -0.39545011 0 0.28968679 1.0645021 933.58553 23000 1 -0.36365319 0 0.3214837 1.049493 933.6992 24000 1 -0.35620009 0 0.3289368 1.0211735 935.87224 25000 1 -0.39356635 0 0.29157055 0.99663982 935.394 Loop time of 9.57984 on 1 procs for 25000 steps with 767 atoms Pair time (%) = 2.67079 (27.8793) Neigh time (%) = 0.878906 (9.17454) Comm time (%) = 0.298905 (3.12015) Outpt time (%) = 1.59839 (16.6849) Other time (%) = 4.13285 (43.1411) Nlocal: 767 ave 767 max 767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 46 ave 46 max 46 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1604 ave 1604 max 1604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1604 Ave neighs/atom = 2.09126 Neighbor list builds = 1625 Dangerous builds = 0