LAMMPS (22 June 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 = 2.3262 Mbytes Step rot E_pair TotEng Press Volume 0 2.1910653 0 2.391 0.0045085128 141421.36 100 1.9478792 0 2.1256232 0.004563496 124210.22 200 2.3700495 -3.3319106e-05 2.5862832 0.013268829 51975.461 300 1.8455677 -0.099549795 1.8705975 0.043367291 11254.795 400 4.7673362 -0.63680144 4.1000403 2.5967285 2117.5435 500 2.0914283 -3.1875966 -0.98127813 15.054185 716.60631 600 0.16670993 -6.5302264 -6.3521489 -1.2408868 763.95532 700 0.61510434 -6.2651546 -5.6130844 -1.7391671 850.63471 800 4.2400887 -4.7665917 -0.37668829 4.3628579 893.62251 900 0.56540605 -4.0704259 -3.4850161 -1.2625042 1339.0962 1000 4.1072215 -3.5049913 0.78871853 1.3994916 1581.8306 1100 1.002839 -3.4270693 -2.3625765 -0.34931088 2002.5983 1200 2.3739586 -3.2294296 -0.73953462 0.47928761 2137.475 1300 1.755069 -3.2886568 -1.4395111 0.24365268 2147.7339 1400 1.4374762 -3.597546 -2.0874512 0.26707014 1976.8436 1500 2.7207484 -3.4893404 -0.67636594 1.4873069 1672.6682 1600 1.0385312 -4.3747776 -3.2807384 0.10681629 1506.5847 1700 3.3252787 -4.3839001 -0.91852241 1.7513361 1235.5246 1800 1.2745712 -4.7993978 -3.4903396 0.16468564 1129.5996 1900 2.2642602 -4.906129 -2.5944276 2.1651713 988.12263 2000 1.807468 -5.0525829 -3.1803091 0.86237508 964.0263 Loop time of 1.6379 on 4 procs for 2000 steps with 400 atoms Pair time (%) = 0.785513 (47.9584) Neigh time (%) = 0.00847417 (0.517379) Comm time (%) = 0.494713 (30.204) Outpt time (%) = 0.0563657 (3.44133) Other time (%) = 0.292839 (17.8789) Nlocal: 100 ave 109 max 89 min Histogram: 1 0 0 0 0 1 1 0 0 1 Nghost: 188.5 ave 199 max 184 min Histogram: 2 1 0 0 0 0 0 0 0 1 Neighs: 1116 ave 1233 max 921 min Histogram: 1 0 0 0 0 0 1 0 1 1 Total # of neighbors = 4464 Ave neighs/atom = 11.16 Neighbor list builds = 106 Dangerous builds = 43 # run dynamics on dense system unfix 1 fix 1 all nve/asphere run 2000 Memory usage per processor = 2.3271 Mbytes Step rot E_pair TotEng Press Volume 2000 1.807468 -5.0525829 -3.1803091 0.86237508 964.0263 2100 1.8124564 -5.0575946 -3.1482012 0.70216467 964.0263 2200 1.7626774 -5.0023408 -3.1505535 0.895245 964.0263 2300 1.7196825 -4.9521 -3.1438517 1.0459072 964.0263 2400 1.7461817 -4.9798462 -3.1713534 0.81729653 964.0263 2500 1.7613354 -4.9981109 -3.1720957 0.75962477 964.0263 2600 1.7938723 -5.0329298 -3.1542958 0.6834629 964.0263 2700 1.6845575 -4.9156511 -3.1602763 1.018788 964.0263 2800 1.8106845 -5.0514857 -3.1552486 0.82016251 964.0263 2900 1.7106648 -4.9415742 -3.172624 0.9661594 964.0263 3000 1.7191328 -4.9501009 -3.1633969 0.68191191 964.0263 3100 1.7105373 -4.9420092 -3.17246 0.54874965 964.0263 3200 1.7495364 -4.9843342 -3.1275575 0.77248303 964.0263 3300 1.7698509 -5.0087562 -3.1389426 0.8145502 964.0263 3400 1.7335983 -4.9691262 -3.1854084 0.79184554 964.0263 3500 1.7048596 -4.9344286 -3.1656937 0.81686942 964.0263 3600 1.759633 -4.9973343 -3.1654564 0.82451312 964.0263 3700 1.8497696 -5.0949098 -3.1884636 0.78672739 964.0263 3800 1.7619814 -4.997269 -3.1385271 1.0176047 964.0263 3900 1.7634023 -5.0041064 -3.1775639 1.058629 964.0263 4000 1.8327776 -5.0805738 -3.2201943 0.76054519 964.0263 Loop time of 1.88218 on 4 procs for 2000 steps with 400 atoms Pair time (%) = 1.11996 (59.5032) Neigh time (%) = 0.00454992 (0.241736) Comm time (%) = 0.533296 (28.3339) Outpt time (%) = 0.0546536 (2.90374) Other time (%) = 0.169724 (9.01738) Nlocal: 100 ave 105 max 90 min Histogram: 1 0 0 0 0 0 0 1 0 2 Nghost: 188.75 ave 201 max 182 min Histogram: 2 0 0 1 0 0 0 0 0 1 Neighs: 1128.75 ave 1184 max 1035 min Histogram: 1 0 0 0 0 0 0 2 0 1 Total # of neighbors = 4515 Ave neighs/atom = 11.2875 Neighbor list builds = 43 Dangerous builds = 0