LAMMPS (10 Jan 2012) # 2-d LJ flow simulation 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 20 0 10 -0.25 0.25 create_box 3 box Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089) 2 by 2 by 1 MPI processor grid create_atoms 1 box Created 420 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 60 atoms in group lower region 2 block INF INF 8.75 INF INF INF group upper region 2 60 atoms in group upper group boundary union lower upper 120 atoms in group boundary group flow subtract all boundary 300 atoms in group flow set group lower type 2 60 settings made for type set group upper type 3 60 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 # Couette flow #velocity lower set 0.0 0.0 0.0 #velocity upper set 3.0 0.0 0.0 #fix 3 boundary setforce 0.0 0.0 0.0 #fix 4 all enforce2d # Poiseuille 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 -1.0 0.0 fix 6 flow addforce 0.5 0.0 0.0 fix 7 all enforce2d # Run timestep 0.003 thermo 500 thermo_modify temp mobile WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442) dump 1 all atom 25 dump.flow run 10000 Memory usage per processor = 2.06205 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 1 0 0 0.71190476 0.5232453 571.43371 500 1.0758737 -0.36090417 0 0.40501541 2.782759 574.95676 1000 1 -0.35701441 0 0.35489035 2.0579148 585.60492 1500 1.2368663 -0.37709732 0 0.50343367 1.4868643 587.08385 2000 1 -0.39362939 0 0.31827537 1.4238684 578.83266 2500 1.2272957 -0.423819 0 0.44989866 1.4547395 570.04942 3000 1 -0.49143403 0 0.22047073 1.5348969 554.87718 3500 1.2444908 -0.597618 0 0.2883409 1.8757604 536.90691 4000 1 -0.70133089 0 0.010573874 2.1399937 521.35928 4500 1.2212572 -0.74525028 0 0.12416857 2.7605953 507.52559 5000 1 -0.77887442 0 -0.066969662 2.9849792 501.10169 5500 1.2118683 -0.76479769 0 0.097937148 2.7555194 505.25255 6000 1 -0.64166654 0 0.070238224 2.4653816 510.17292 6500 1.2230732 -0.66072614 0 0.20998549 2.0855543 517.97007 7000 1 -0.61750407 0 0.094400687 1.9316563 520.97755 7500 1.2289276 -0.68159213 0 0.19328728 2.0003789 520.18556 8000 1 -0.69786226 0 0.014042499 2.1485637 517.24977 8500 1.2206044 -0.75028089 0 0.11867321 2.3924356 513.28362 9000 1 -0.75191705 0 -0.040012285 2.521768 509.91505 9500 1.2149548 -0.71491732 0 0.15001477 2.3827722 508.86228 10000 1 -0.71239141 0 -0.00048664424 2.3193862 508.75244 Loop time of 0.334578 on 4 procs for 10000 steps with 420 atoms Pair time (%) = 0.034201 (10.2221) Neigh time (%) = 0.00749511 (2.24017) Comm time (%) = 0.0808396 (24.1616) Outpt time (%) = 0.0899565 (26.8865) Other time (%) = 0.122086 (36.4895) Nlocal: 105 ave 107 max 104 min Histogram: 2 0 0 1 0 0 0 0 0 1 Nghost: 43.5 ave 45 max 42 min Histogram: 1 0 0 1 0 0 1 0 0 1 Neighs: 279.5 ave 296 max 265 min Histogram: 2 0 0 0 0 0 0 1 0 1 Total # of neighbors = 1118 Ave neighs/atom = 2.6619 Neighbor list builds = 565 Dangerous builds = 0