LAMMPS (22 Jan 2008) # 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.gayberne # tag type x y z quatw quati quatj quatk dump 1 all custom 100 dump.resquared 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 = 2.5914 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 2.1319531 -2.8942919e-05 2.363774 0.067309702 14046.61 500 2.0159993 0.025003198 2.192142 0.12365516 8758.5309 600 2.0502951 0.082711121 2.1869989 0.2914997 4953.8346 700 2.1346857 0.19349894 2.4259271 0.83641851 2850.8843 800 1.7500542 0.31713085 2.1311843 1.7957167 1886.6112 900 1.7954476 0.2020433 2.0534119 1.5200892 1555.0105 1000 1.9617502 0.11559302 2.1882642 1.2192863 1547.216 1100 2.029642 0.11732822 2.28763 1.0329822 1776.5022 1200 1.932547 0.055745664 2.0771327 0.56592224 2220.4328 1300 2.1273555 0.022049267 2.2406619 0.39671812 2776.2006 1400 1.9348031 0.041576451 2.0680195 0.34763372 3284.7889 1500 2.145937 0.05819306 2.2958826 0.39414678 3503.5721 1600 1.925752 0.13306059 2.1690861 0.54488654 3303.1224 1700 2.1312499 0.14010948 2.3616269 0.69736084 2818.368 1800 1.9625036 0.1767238 2.2308375 0.96298372 2310.965 1900 1.9411448 0.23022702 2.301414 1.3620231 1895.482 2000 1.989287 0.23799274 2.3113674 1.6330055 1665.9849 Loop time of 2.25316 on 1 procs for 2000 steps with 400 atoms Pair time (%) = 1.93077 (85.6918) Neigh time (%) = 0.0138793 (0.615992) Comm time (%) = 0.0163372 (0.725077) Outpt time (%) = 0.0341411 (1.51525) Other time (%) = 0.258029 (11.4518) Nlocal: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 208 ave 208 max 208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1896 ave 1896 max 1896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1896 Ave neighs/atom = 4.74 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 = 2.5924 Mbytes Step rot E_pair TotEng Press Volume 2000 1.989287 0.23799274 2.3113674 1.6330055 1665.9849 2100 2.0653748 0.15379429 2.3138055 1.2692328 1665.9849 2200 2.0296751 0.19333047 2.3431266 1.4194185 1665.9849 2300 2.031445 0.19134884 2.3346008 1.4455022 1665.9849 2400 2.0416873 0.17998527 2.3055585 1.3819478 1665.9849 2500 1.9732771 0.25585123 2.3498283 1.7058898 1665.9849 2600 2.0186547 0.2054707 2.2994266 1.5413429 1665.9849 2700 2.0300352 0.19285781 2.2682949 1.384344 1665.9849 2800 2.0258032 0.1974685 2.3003298 1.4218564 1665.9849 2900 2.0506397 0.16996513 2.3131175 1.3967849 1665.9849 3000 1.9768248 0.251823 2.3267822 1.6698709 1665.9849 3100 2.0005064 0.22563045 2.2868834 1.540767 1665.9849 3200 2.0309162 0.19193638 2.3082578 1.4597896 1665.9849 3300 2.0483286 0.17251967 2.3200717 1.3676295 1665.9849 3400 2.0019218 0.22424333 2.3467104 1.6024582 1665.9849 3500 2.0060182 0.21959616 2.3235298 1.582482 1665.9849 3600 2.0000757 0.22586393 2.3411772 1.5632004 1665.9849 3700 2.0293619 0.1936261 2.3426439 1.4262837 1665.9849 3800 2.0256136 0.19784063 2.3112499 1.5090404 1665.9849 3900 2.0554399 0.16475477 2.3129868 1.281966 1665.9849 4000 2.0845029 0.13253315 2.3282445 1.2142775 1665.9849 Loop time of 4.02238 on 1 procs for 2000 steps with 400 atoms Pair time (%) = 3.74757 (93.1678) Neigh time (%) = 0.00655437 (0.162947) Comm time (%) = 0.0214994 (0.534494) Outpt time (%) = 0.0341754 (0.849631) Other time (%) = 0.212587 (5.2851) Nlocal: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 206 ave 206 max 206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1869 ave 1869 max 1869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1869 Ave neighs/atom = 4.6725 Neighbor list builds = 50 Dangerous builds = 0