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) 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: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 = 2.06376 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 1 0 0 0.71190476 0.52314537 571.54286 500 1.0644427 -0.31382888 0 0.44395296 3.0013076 571.54286 1000 1 -0.42965445 0 0.28225032 2.9612165 571.54286 1500 1.0739874 -0.41189772 0 0.35267901 2.5621951 571.54286 2000 1 -0.40814276 0 0.303762 2.9229578 571.54286 2500 1.193111 -0.38495952 0 0.46442186 2.8338993 571.54286 3000 1 -0.45584623 0 0.25605853 2.6569248 571.54286 3500 0.98858828 -0.44619629 0 0.25758441 2.6526913 571.54286 4000 1 -0.43273535 0 0.27916941 2.4570212 571.54286 4500 1.0805289 -0.34947719 0 0.41975647 2.5797635 571.54286 5000 1 -0.44623035 0 0.26567441 2.3488673 571.54286 5500 1.0821688 -0.41710054 0 0.35330058 2.6341553 571.54286 6000 1 -0.435398 0 0.27650676 2.496566 571.54286 6500 1.0788214 -0.46009514 0 0.30792295 2.3714035 571.54286 7000 1 -0.46345696 0 0.2484478 2.5780441 571.54286 7500 1.0331063 -0.436765 0 0.29870828 2.2415868 571.54286 8000 1 -0.42418776 0 0.287717 2.3469791 571.54286 8500 1.0898295 -0.42615905 0 0.3496958 2.6162262 571.54286 9000 1 -0.42341477 0 0.28849 2.5134824 571.54286 9500 1.0851884 -0.4442208 0 0.32833001 2.4872143 571.54286 10000 1 -0.39800556 0 0.3138992 2.5008138 571.54286 Loop time of 0.284207 on 1 procs for 10000 steps with 420 atoms Pair time (%) = 0.126346 (44.4557) Neigh time (%) = 0.0494514 (17.3998) Comm time (%) = 0.00911665 (3.20775) Outpt time (%) = 0.000174761 (0.0614907) Other time (%) = 0.099118 (34.8753) Nlocal: 420 ave 420 max 420 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: 943 ave 943 max 943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943 Ave neighs/atom = 2.24524 Neighbor list builds = 983 Dangerous builds = 0