LAMMPS (1 Feb 2014) # 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:439) #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 Memory usage per processor = 2.06206 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 1 0 0 0.71190476 0.52314537 571.54286 500 1.0758737 -0.36090417 0 0.40501541 2.7822308 575.0659 1000 1 -0.35701441 0 0.35489035 2.0575313 585.71407 1500 1.2368663 -0.37709732 0 0.50343367 1.4865879 587.193 2000 1 -0.39362939 0 0.31827537 1.4236 578.9418 2500 1.2272957 -0.423819 0 0.44989866 1.454461 570.15856 3000 1 -0.49143403 0 0.22047073 1.5345951 554.98633 3500 1.2444908 -0.59761803 0 0.28834092 1.875379 537.01606 4000 1 -0.70133161 0 0.010573147 2.1395416 521.46845 4500 1.2212352 -0.74763375 0 0.1217694 2.7598268 507.63512 5000 1 -0.7889135 0 -0.077008742 2.9809426 501.21601 5500 1.1965673 -0.78262115 0 0.069220825 2.8192028 505.3984 6000 1 -0.71434201 0 -0.0024372499 2.346053 512.05291 6500 1.203859 -0.67621716 0 0.18081576 2.1621043 518.624 7000 1 -0.66493592 0 0.046968842 1.8459166 519.01312 7500 1.2065975 -0.69903932 0 0.15994317 2.0439995 515.42888 8000 1 -0.71320172 0 -0.0012969589 2.1303566 511.98833 8500 1.2146567 -0.72062191 0 0.144098 2.4268382 504.80659 9000 1 -0.74806158 0 -0.036156822 2.5758196 502.43487 9500 1.1970932 -0.73220717 0 0.1200092 2.585169 504.06803 10000 1 -0.71105178 0 0.00085297794 2.3528576 507.92052 Loop time of 0.221735 on 4 procs for 10000 steps with 420 atoms Pair time (%) = 0.0346093 (15.6084) Neigh time (%) = 0.0078088 (3.52168) Comm time (%) = 0.0817159 (36.8529) Outpt time (%) = 0.000392079 (0.176823) Other time (%) = 0.097209 (43.8402) Nlocal: 105 ave 107 max 103 min Histogram: 1 0 0 0 0 2 0 0 0 1 Nghost: 42.75 ave 46 max 37 min Histogram: 1 0 0 0 0 0 0 2 0 1 Neighs: 276.5 ave 295 max 257 min Histogram: 1 0 1 0 0 0 0 0 1 1 Total # of neighbors = 1106 Ave neighs/atom = 2.63333 Neighbor list builds = 564 Dangerous builds = 0