LAMMPS (22 Jan 2008) # Ellipsoids in LJ background fluid units lj atom_style ellipsoid dimension 2 lattice sq 0.02 Lattice spacing in x,y,z = 7.07107 7.07107 7.07107 region box block 0 20 0 20 -0.5 0.5 create_box 2 box Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553) 2 by 2 by 1 processor grid create_atoms 1 box Created 400 atoms set group all type/fraction 2 0.1 95392 45 settings made for type/fraction set group all quat/random 18238 400 settings made for quat/random mass 1 1.0 mass 2 1.5 shape 1 1 1 1 shape 2 3 1 1 compute rot all temp/asphere velocity all create 2.4 87287 loop geom pair_style gayberne 1.0 3.0 1.0 4.0 pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5 pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0 pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0 neighbor 0.8 bin thermo_style custom step c_rot epair etotal press vol thermo 100 timestep 0.002 dump 1 all custom 100 dump.ellipse tag type x y z quatw quati quatj quatk fix 1 all npt/asphere 2.0 2.0 0.1 xyz 0.0 1.0 1.0 fix 2 all enforce2d # equilibrate to shrink box around dilute system run 2000 Memory usage per processor = 2.55985 Mbytes Step rot E_pair TotEng Press Volume 0 2.1564825 0 2.391 0.04782 20000 100 1.838411 0 2.0383382 0.039613219 20582.404 200 2.1840926 0 2.4216127 0.046586295 20792.49 300 1.9277991 0 2.1374472 0.045558261 18766.715 400 2.1320898 -0.00053003398 2.3634243 0.067260787 14046.57 500 2.0125529 -0.044948035 2.1687617 0.10245426 8750.3467 600 2.0786425 -0.23406014 1.9442479 0.22613511 4851.3617 700 2.2133435 -0.69014988 1.5954372 0.54309778 2612.3736 800 1.9098353 -1.4850103 0.51347537 1.3704181 1483.4256 900 2.1260352 -2.8142501 -0.59067406 3.1656374 962.6457 1000 1.6045695 -4.3144152 -2.6174061 2.546312 768.15096 1100 1.8583682 -4.7215526 -2.7550345 2.2351608 721.1814 1200 2.0033979 -4.4224318 -2.3394492 1.497766 762.68534 1300 1.9444498 -3.9403965 -1.8821931 0.71183994 853.44376 1400 2.0389741 -3.5330024 -1.3903083 0.56027235 953.42519 1500 1.9557022 -3.3648518 -1.315844 0.5652338 1045.7045 1600 2.0224945 -3.2441781 -1.0982355 0.54437381 1120.6403 1700 2.0299156 -3.0845458 -0.92406001 0.48408419 1184.9462 1800 2.0251982 -2.9795387 -0.83247158 0.52149705 1215.081 1900 2.0206629 -3.159343 -1.0374344 0.72829366 1196.1151 2000 1.9665091 -3.2421939 -1.2158181 0.66817261 1162.3788 Loop time of 1.48207 on 4 procs for 2000 steps with 400 atoms Pair time (%) = 0.262188 (17.6907) Neigh time (%) = 0.00443518 (0.299256) Comm time (%) = 0.704064 (47.5055) Outpt time (%) = 0.0561122 (3.78607) Other time (%) = 0.45527 (30.7185) Nlocal: 100 ave 114 max 89 min Histogram: 1 0 0 1 1 0 0 0 0 1 Nghost: 143.75 ave 150 max 134 min Histogram: 1 0 0 0 1 0 0 0 0 2 Neighs: 724.75 ave 888 max 603 min Histogram: 1 0 0 2 0 0 0 0 0 1 Total # of neighbors = 2899 Ave neighs/atom = 7.2475 Neighbor list builds = 116 Dangerous builds = 66 # run dynamics on dense system unfix 1 fix 1 all nve/asphere run 2000 Memory usage per processor = 2.56108 Mbytes Step rot E_pair TotEng Press Volume 2000 1.9665091 -3.2421939 -1.2158181 0.66817261 1162.3788 2100 1.8708938 -3.1339766 -1.2087845 0.65485904 1162.3788 2200 1.9126692 -3.1751559 -1.1398886 0.64965265 1162.3788 2300 1.8486668 -3.1067986 -1.1627689 0.79928388 1162.3788 2400 1.9064384 -3.172758 -1.1529331 0.65253881 1162.3788 2500 1.9271407 -3.1967644 -1.170919 0.69672795 1162.3788 2600 1.9128672 -3.1780573 -1.173728 0.49255026 1162.3788 2700 1.8577651 -3.118316 -1.1469407 0.69794398 1162.3788 2800 1.896808 -3.1635198 -1.1706185 0.72233802 1162.3788 2900 1.9244369 -3.1937775 -1.2164447 0.71557304 1162.3788 3000 1.9743523 -3.2520956 -1.1675977 0.97482809 1162.3788 3100 1.996246 -3.2749273 -1.194868 0.74170535 1162.3788 3200 1.9705094 -3.2447603 -1.1997475 0.8278483 1162.3788 3300 2.0273054 -3.3108123 -1.1389432 0.92136684 1162.3788 3400 1.8906596 -3.1579072 -1.1949426 0.76619179 1162.3788 3500 1.9983053 -3.2795554 -1.1695681 0.60352395 1162.3788 3600 1.9635271 -3.2409899 -1.2167445 0.4863415 1162.3788 3700 1.9144359 -3.1843815 -1.2155475 0.42825617 1162.3788 3800 1.9125088 -3.1825738 -1.2078829 0.58850208 1162.3788 3900 1.9607643 -3.2375105 -1.2043099 0.50399343 1162.3788 4000 1.9199974 -3.1924774 -1.1937016 1.0992901 1162.3788 Loop time of 1.30075 on 4 procs for 2000 steps with 400 atoms Pair time (%) = 0.334192 (25.6922) Neigh time (%) = 0.00251496 (0.193347) Comm time (%) = 0.706741 (54.3333) Outpt time (%) = 0.0571193 (4.39126) Other time (%) = 0.200183 (15.3898) Nlocal: 100 ave 112 max 86 min Histogram: 1 0 1 0 0 0 0 0 1 1 Nghost: 152.5 ave 161 max 131 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 740.5 ave 888 max 623 min Histogram: 2 0 0 0 0 0 0 1 0 1 Total # of neighbors = 2962 Ave neighs/atom = 7.405 Neighbor list builds = 46 Dangerous builds = 0