LAMMPS (9 Jan 2009) # RESquared 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) 1 by 1 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 pair_style resquared 4.0 pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5 pair_coeff 1 2 3.0 1 1 1 1 0 0 0 pair_coeff 2 2 1.0 1 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.gayberne # id type x y z quatw quati quatj quatk dump 1 all custom 100 dump.ellipse.resquared id 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 = 2.5914 Mbytes Step rot E_pair TotEng Press Volume 0 2.2718861 0 2.394 0.04788 20000 100 1.7442957 0 1.8380516 0.035762064 20558.675 200 2.2770743 0 2.399467 0.046545738 20620.294 300 1.8572884 0 1.9571177 0.042405959 18460.78 400 2.1709476 -2.7650868e-05 2.2876084 0.066840176 13689.499 500 1.9974207 0.016918546 2.0563673 0.11517079 8482.9842 600 2.0623605 0.078682156 2.0822655 0.2882877 4776.2504 700 2.110577 0.19687352 2.3261907 0.85200625 2756.4677 800 1.7458278 0.29268299 1.9788694 1.629108 1832.8121 900 1.7925286 0.2406461 2.0272778 1.7295734 1516.7707 1000 1.8280565 0.16642416 1.9844287 1.431503 1517.365 1100 2.1579097 0.10561885 2.2607523 0.98798133 1744.9685 1200 1.7966192 0.057740166 1.8308675 0.54361557 2182.8329 1300 2.2982919 0.036420252 2.3349773 0.45727558 2731.1191 1400 1.766633 0.038034214 1.7891558 0.32935291 3230.8068 1500 2.3052769 0.08089522 2.3763972 0.45778471 3432.038 1600 1.8587716 0.067481187 1.9188742 0.39446029 3276.3409 1700 2.1802595 0.13974472 2.3397684 0.70931895 2829.789 1800 1.9313351 0.14233089 2.0646735 0.83838184 2321.0971 1900 2.0664832 0.16461014 2.1858936 1.1676882 1900.719 2000 1.9340159 0.16879369 2.1186931 1.3526231 1658.4096 Loop time of 2.32323 on 1 procs for 2000 steps with 400 atoms Pair time (%) = 2.01102 (86.5614) Neigh time (%) = 0.0139465 (0.600309) Comm time (%) = 0.0161645 (0.69578) Outpt time (%) = 0.0352306 (1.51645) Other time (%) = 0.246867 (10.626) Nlocal: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 207 ave 207 max 207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1894 ave 1894 max 1894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1894 Ave neighs/atom = 4.735 Neighbor list builds = 152 Dangerous builds = 77 # run dynamics on dense system unfix 1 fix 1 all nve/asphere run 2000 Memory usage per processor = 2.5919 Mbytes Step rot E_pair TotEng Press Volume 2000 1.9340159 0.16879369 2.1186931 1.3526231 1658.4096 2100 1.9499859 0.15215993 2.1113673 1.1823056 1658.4096 2200 1.947135 0.15513968 2.1194838 1.2327003 1658.4096 2300 1.9248051 0.17868446 2.099053 1.3075669 1658.4096 2400 1.9130129 0.1909732 2.1178764 1.360918 1658.4096 2500 1.923006 0.18047305 2.0814946 1.300819 1658.4096 2600 1.9861146 0.11411525 2.0953259 1.0398086 1658.4096 2700 1.9100096 0.1941301 2.0711987 1.3442038 1658.4096 2800 1.9229156 0.18068072 2.0604436 1.3326934 1658.4096 2900 1.9390667 0.16374525 2.0849791 1.264863 1658.4096 3000 1.8823323 0.22349203 2.0853271 1.5182105 1658.4096 3100 1.904216 0.20028065 2.0777595 1.3868714 1658.4096 3200 1.9189112 0.18492982 2.069413 1.3303672 1658.4096 3300 1.8823024 0.22351451 2.0549802 1.569698 1658.4096 3400 1.9062112 0.19834537 2.090903 1.452764 1658.4096 3500 1.9502994 0.15175026 2.0880303 1.2382686 1658.4096 3600 1.9785893 0.12200336 2.1051593 1.0976039 1658.4096 3700 1.8929678 0.21215449 2.074051 1.4270608 1658.4096 3800 1.9312462 0.17173151 2.069472 1.3049445 1658.4096 3900 1.9552589 0.14655683 2.090338 1.2083181 1658.4096 4000 1.9146936 0.18936702 2.1044975 1.3673466 1658.4096 Loop time of 4.06854 on 1 procs for 2000 steps with 400 atoms Pair time (%) = 3.79136 (93.1871) Neigh time (%) = 0.00634575 (0.155971) Comm time (%) = 0.022002 (0.540783) Outpt time (%) = 0.0354505 (0.871331) Other time (%) = 0.213388 (5.24482) Nlocal: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 205 ave 205 max 205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1885 ave 1885 max 1885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1885 Ave neighs/atom = 4.7125 Neighbor list builds = 46 Dangerous builds = 0