LAMMPS (18 Feb 2013) # 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:436) #dump 1 all atom 500 dump.flow #dump 1 all image 100 image.*.jpg type type # zoom 1.6 adiam 1.2 #dump_modify 1 pad 5 run 10000 Memory usage per processor = 2.06627 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 1 0 0 0.71190476 0.52314537 571.54286 500 1.0951876 -0.33403931 0 0.44562996 3.2502319 571.54286 1000 1 -0.3731019 0 0.33880286 2.8561715 571.54286 1500 1.0366879 -0.36031105 0 0.37771198 3.0196355 571.54286 2000 1 -0.41052955 0 0.30137522 2.865194 571.54286 2500 1.1228407 -0.37042187 0 0.4289338 2.9445246 571.54286 3000 1 -0.38445444 0 0.32745032 2.5935182 571.54286 3500 0.9837004 -0.45271556 0 0.24758544 2.7982195 571.54286 4000 1 -0.39733214 0 0.31457262 2.5610834 571.54286 4500 1.1185501 -0.40471335 0 0.39158777 2.4136693 571.54286 5000 1 -0.41474863 0 0.29715613 2.5475686 571.54286 5500 1.0417966 -0.3742507 0 0.36740927 2.4667154 571.54286 6000 1 -0.45012825 0 0.26177652 2.569894 571.54286 6500 1.1544519 -0.3964682 0 0.42539161 2.5635202 571.54286 7000 1 -0.44665963 0 0.26524513 2.4335307 571.54286 7500 0.97729968 -0.47377977 0 0.22196453 2.7482936 571.54286 8000 1 -0.42864525 0 0.28325951 2.3927949 571.54286 8500 1.0967901 -0.40513897 0 0.37567113 2.612602 571.54286 9000 1 -0.3847711 0 0.32713366 2.6900106 571.54286 9500 1.0085423 -0.4393538 0 0.27863229 2.4411599 571.54286 10000 1 -0.44847346 0 0.26343131 2.4997148 571.54286 Loop time of 0.160618 on 4 procs for 10000 steps with 420 atoms Pair time (%) = 0.032594 (20.2929) Neigh time (%) = 0.0132387 (8.24237) Comm time (%) = 0.070047 (43.6109) Outpt time (%) = 0.00035125 (0.218687) Other time (%) = 0.044387 (27.6351) Nlocal: 105 ave 115 max 94 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 40.25 ave 43 max 39 min Histogram: 2 0 1 0 0 0 0 0 0 1 Neighs: 235.75 ave 297 max 170 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 943 Ave neighs/atom = 2.24524 Neighbor list builds = 965 Dangerous builds = 0