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 1.5 #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 1.0990751 -0.36396768 0 0.41846911 2.522517 575.55806 1000 1 -0.34609791 0 0.36580685 1.9736175 584.67179 1500 1.2112861 -0.39062708 0 0.47169327 1.521881 587.24778 2000 1 -0.39956949 0 0.31233527 1.2496669 583.00676 2500 1.2236323 -0.40128446 0 0.46982521 1.4276891 570.03729 3000 1 -0.48849341 0 0.22341135 1.5091366 553.64637 3500 1.2404531 -0.63017461 0 0.25290984 1.7681313 535.22607 4000 1 -0.71551407 0 -0.003609313 2.2075137 516.73151 4500 1.2253143 -0.76279415 0 0.10951296 2.6154841 503.20466 5000 1 -0.79031519 0 -0.078410425 3.0914492 499.10917 5500 1.2025432 -0.74031121 0 0.115785 2.5889437 502.17138 6000 1 -0.64454518 0 0.067359583 2.0907022 510.47702 6500 1.2112733 -0.65703634 0 0.20527486 2.054449 515.41213 7000 1 -0.61856581 0 0.093338954 1.9843361 516.79512 7500 1.2212907 -0.67431193 0 0.19513077 1.9939559 517.17301 8000 1 -0.69966668 0 0.012238083 2.1559293 510.52934 8500 1.2245982 -0.73461969 0 0.13717758 2.4482542 506.2679 9000 1 -0.697338 0 0.014566762 2.4757604 503.86953 9500 1.1882 -0.66622491 0 0.17966032 2.3295348 505.67684 10000 1 -0.70364194 0 0.008262826 2.218568 507.64681 Loop time of 0.328633 on 1 procs for 10000 steps with 420 atoms Pair time (%) = 0.139281 (42.3819) Neigh time (%) = 0.028775 (8.75596) Comm time (%) = 0.00759435 (2.31089) Outpt time (%) = 0.000191689 (0.058329) Other time (%) = 0.152791 (46.493) 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: 1116 ave 1116 max 1116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1116 Ave neighs/atom = 2.65714 Neighbor list builds = 563 Dangerous builds = 0