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) 1 by 1 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 50 dump.flow run 10000 Memory usage per processor = 2.05834 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 1 0 0 0.71190476 0.5232453 571.43371 500 1.0644427 -0.31382888 0 0.44395296 3.0018809 571.43371 1000 1 -0.42965445 0 0.28225032 2.9617821 571.43371 1500 1.0739874 -0.41189772 0 0.35267901 2.5626845 571.43371 2000 1 -0.40814279 0 0.30376197 2.923516 571.43371 2500 1.1930756 -0.38494744 0 0.46440874 2.8344861 571.43371 3000 1 -0.45104936 0 0.2608554 2.6581476 571.43371 3500 1.1157229 -0.42511668 0 0.36917176 2.548283 571.43371 4000 0.99847156 -0.38248232 0 0.32833434 2.7743789 571.43371 4500 0.99986482 -0.40537662 0 0.30643191 2.5662059 571.43371 5000 0.98699088 -0.42972933 0 0.27291418 2.8700314 571.43371 5500 0.99529887 -0.4099323 0 0.2986257 2.6108218 571.43371 6000 1 -0.37315745 0 0.33874731 2.6162108 571.43371 6500 1.0875953 -0.43070589 0 0.34355841 2.4212644 571.43371 7000 1 -0.37770812 0 0.33419664 2.3471175 571.43371 7500 1.0225134 -0.39148836 0 0.33644382 2.3372521 571.43371 8000 1 -0.4303298 0 0.28157496 2.6649863 571.43371 8500 1.0059281 -0.47968607 0 0.23643894 2.2977497 571.43371 9000 1 -0.47706517 0 0.23483959 2.3965332 571.43371 9500 1.034152 -0.43908184 0 0.29713592 2.0674205 571.43371 10000 1 -0.42405289 0 0.28785187 2.0333283 571.43371 Loop time of 0.345332 on 1 procs for 10000 steps with 420 atoms Pair time (%) = 0.123751 (35.8355) Neigh time (%) = 0.0470059 (13.6118) Comm time (%) = 0.00936413 (2.71163) Outpt time (%) = 0.0644042 (18.6499) Other time (%) = 0.100806 (29.1912) Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 50 ave 50 max 50 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 955 ave 955 max 955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 955 Ave neighs/atom = 2.27381 Neighbor list builds = 992 Dangerous builds = 0