LAMMPS (15 Feb 2016) # 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:445) #dump 1 all atom 500 dump.flow #dump 2 all image 100 image.*.jpg type type # zoom 1.6 adiam 1.5 #dump_modify 2 pad 5 #dump 3 all movie 100 movie.mpg type type # zoom 1.6 adiam 1.5 #dump_modify 3 pad 5 run 10000 Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 1.42246 ghost atom cutoff = 1.42246 binsize = 0.71123 -> bins = 37 32 1 Memory usage per processor = 2.47395 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 -0.48849353 0 0.22341123 1.5091361 553.64637 3500 1.2404547 -0.63017551 0 0.25291012 1.768107 535.22599 4000 1 -0.71545964 0 -0.0035548789 2.2079822 516.73161 4500 1.2270239 -0.78740977 0 0.086114399 2.6094706 503.17906 5000 1 -0.8367971 0 -0.12489233 3.186175 498.73275 5500 1.2257721 -0.77200456 0 0.10062844 2.6369599 502.75573 6000 1 -0.6766551 0 0.035249665 2.2092944 512.08396 6500 1.2201203 -0.67876788 0 0.18984154 1.8784541 517.92079 7000 1 -0.68555696 0 0.026347797 1.8142356 516.44963 7500 1.2482526 -0.7345934 0 0.15404357 2.0253109 511.4042 8000 1 -0.70068231 0 0.011222455 2.1739831 504.55527 8500 1.2151375 -0.77680457 0 0.088257564 2.6264947 498.00946 9000 1 -0.74461165 0 -0.032706889 2.574656 498.14523 9500 1.2047533 -0.75768848 0 0.09998113 2.4174997 501.8877 10000 1 -0.67361996 0 0.038284798 2.2310948 507.57444 Loop time of 0.308209 on 1 procs for 10000 steps with 420 atoms Performance: 8409879.284 tau/day, 32445.522 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13686 | 0.13686 | 0.13686 | 0.0 | 44.40 Neigh | 0.030894 | 0.030894 | 0.030894 | 0.0 | 10.02 Comm | 0.0063944 | 0.0063944 | 0.0063944 | 0.0 | 2.07 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.06 Modify | 0.11606 | 0.11606 | 0.11606 | 0.0 | 37.66 Other | | 0.01783 | | | 5.79 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: 1124 ave 1124 max 1124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1124 Ave neighs/atom = 2.67619 Neighbor list builds = 561 Dangerous builds = 0 Total wall time: 0:00:00