LAMMPS (5 Oct 2007) # 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 38 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 = 2.21653 Mbytes Step rot E_pair TotEng Press Volume 0 2.1910653 0 2.391 0.04782 20000 100 1.8095627 0 1.9746853 0.038390446 20574.757 200 2.2122326 0 2.4140988 0.046564771 20737.556 300 1.9063379 -1.214926e-05 2.0802791 0.044571535 18668.848 400 2.14459 -0.00065227227 2.3396287 0.067112127 13932.123 500 1.9839619 -0.027216549 2.1106955 0.097030863 8670.8439 600 2.1813245 -0.22525728 1.9958423 0.22257746 4767.8119 700 2.1573483 -0.58326488 1.5801843 0.84713222 2584.519 800 1.597355 -1.396491 0.18782136 0.97433767 1507.2721 900 2.437693 -2.7450948 -0.224847 2.3554255 974.53876 1000 1.4397708 -4.3642585 -2.8750355 2.3391635 758.96341 1100 2.0019719 -5.0196156 -2.9228438 3.4499334 690.43198 1200 1.8533049 -4.6254312 -2.676135 0.32615846 747.72266 1300 2.1345511 -4.0901956 -1.8707205 1.2073927 822.89299 1400 1.8835579 -3.7674375 -1.7862324 0.15959829 916.22676 1500 2.1664981 -3.601865 -1.3511416 0.43163361 988.61927 1600 1.8804439 -3.403727 -1.4501073 0.71137235 1048.0854 1700 2.1047833 -3.4408214 -1.2233404 0.68547035 1090.6363 1800 1.9209703 -3.4235716 -1.425094 0.66306973 1116.0986 1900 2.0782358 -3.4434636 -1.2999903 0.85753294 1123.1083 2000 1.913813 -3.4337877 -1.4476809 0.7652196 1122.0104 Loop time of 1.47109 on 4 procs for 2000 steps with 400 atoms Pair time (%) = 0.268236 (18.2338) Neigh time (%) = 0.00441265 (0.299958) Comm time (%) = 0.695434 (47.2734) Outpt time (%) = 0.0549261 (3.7337) Other time (%) = 0.448082 (30.4592) Nlocal: 100 ave 108 max 82 min Histogram: 1 0 0 0 0 0 0 0 1 2 Nghost: 146.25 ave 154 max 139 min Histogram: 1 0 0 0 1 1 0 0 0 1 Neighs: 745.5 ave 843 max 560 min Histogram: 1 0 0 0 0 0 0 0 2 1 Total # of neighbors = 2982 Ave neighs/atom = 7.455 Neighbor list builds = 117 Dangerous builds = 68 # run dynamics on dense system unfix 1 fix 1 all nve/asphere run 2000 Memory usage per processor = 2.21749 Mbytes Step rot E_pair TotEng Press Volume 2000 1.913813 -3.4337877 -1.4476809 0.7652196 1122.0104 2100 1.9392734 -3.4624792 -1.4465536 0.55728527 1122.0104 2200 1.9484372 -3.4756538 -1.430078 0.85520698 1122.0104 2300 1.9932147 -3.5292311 -1.4614196 1.0101481 1122.0104 2400 1.9870766 -3.5233342 -1.4623482 0.84050897 1122.0104 2500 2.0089076 -3.5472127 -1.4365562 0.62243991 1122.0104 2600 1.9248404 -3.4545027 -1.4277817 0.62903775 1122.0104 2700 1.9676964 -3.5014778 -1.4163444 0.93454271 1122.0104 2800 1.9634123 -3.4965184 -1.4437805 0.6042572 1122.0104 2900 1.8942778 -3.4182826 -1.4610692 0.96320768 1122.0104 3000 1.9508272 -3.4765008 -1.4870311 0.66384122 1122.0104 3100 1.9693971 -3.4977959 -1.4314692 0.51799815 1122.0104 3200 1.9061859 -3.4235391 -1.4320175 0.21930105 1122.0104 3300 1.8507455 -3.3642208 -1.4253415 0.68947825 1122.0104 3400 1.8475658 -3.3622885 -1.4300297 0.51439111 1122.0104 3500 1.8686479 -3.3851861 -1.4239649 0.65619019 1122.0104 3600 1.9045242 -3.4225094 -1.4283796 0.3990323 1122.0104 3700 1.8508053 -3.3647144 -1.4275746 0.63320963 1122.0104 3800 1.8686968 -3.3861007 -1.450784 0.53652248 1122.0104 3900 1.9279105 -3.4508746 -1.4489514 0.41331452 1122.0104 4000 1.8881881 -3.4077594 -1.4471586 0.48356986 1122.0104 Loop time of 1.25137 on 4 procs for 2000 steps with 400 atoms Pair time (%) = 0.335973 (26.8483) Neigh time (%) = 0.00260264 (0.207982) Comm time (%) = 0.674996 (53.9404) Outpt time (%) = 0.055564 (4.44024) Other time (%) = 0.182239 (14.5631) Nlocal: 100 ave 115 max 76 min Histogram: 1 0 0 0 0 1 0 0 0 2 Nghost: 142.5 ave 157 max 133 min Histogram: 2 0 0 0 0 1 0 0 0 1 Neighs: 736.75 ave 891 max 512 min Histogram: 1 0 0 0 1 0 0 0 0 2 Total # of neighbors = 2947 Ave neighs/atom = 7.3675 Neighbor list builds = 47 Dangerous builds = 0