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lammps/examples/ellipse/log.ellipse.22Jun07.linux.1
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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)
1 by 1 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 = 2.3468 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 1.2745711 -4.7993978 -3.4903396 0.16468567 1129.5996
1900 2.2642603 -4.9061291 -2.5944276 2.1651712 988.12263
2000 1.8074681 -5.0525831 -3.180309 0.86237472 964.0263
Loop time of 5.79084 on 1 procs for 2000 steps with 400 atoms
Pair time (%) = 4.47783 (77.3261)
Neigh time (%) = 0.055152 (0.9524)
Comm time (%) = 0.092337 (1.59453)
Outpt time (%) = 0.101419 (1.75137)
Other time (%) = 1.0641 (18.3756)
Nlocal: 400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 345 ave 345 max 345 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 4464 ave 4464 max 4464 min
Histogram: 1 0 0 0 0 0 0 0 0 0
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 = 2.35512 Mbytes
Step rot E_pair TotEng Press Volume
2000 1.8074681 -5.0525831 -3.180309 0.86237472 964.0263
2100 1.8124563 -5.0575946 -3.1482012 0.70216509 964.0263
2200 1.7626781 -5.0023416 -3.1505538 0.89524393 964.0263
2300 1.7196822 -4.9520998 -3.1438526 1.045906 964.0263
2400 1.7461825 -4.9798453 -3.1713506 0.81731176 964.0263
2500 1.7613208 -4.9980929 -3.1720863 0.75968573 964.0263
2600 1.7938507 -5.0328997 -3.1542798 0.68355324 964.0263
2700 1.6845018 -4.9157085 -3.1604062 1.0187342 964.0263
2800 1.8107758 -5.0515881 -3.1552159 0.8201522 964.0263
2900 1.7106214 -4.9415299 -3.1727682 0.96607251 964.0263
3000 1.7174173 -4.9483503 -3.1634164 0.68480916 964.0263
3100 1.713011 -4.9449497 -3.1743883 0.5448844 964.0263
3200 1.7540834 -4.988469 -3.1263823 0.78165991 964.0263
3300 1.7916136 -5.0322754 -3.1513102 0.74578197 964.0263
3400 1.7470198 -4.9834088 -3.1838699 0.74098826 964.0263
3500 1.6950853 -4.9232007 -3.1647376 0.96347072 964.0263
3600 1.7317637 -4.9664612 -3.1496825 0.91204136 964.0263
3700 1.7217782 -4.9544926 -3.1343126 1.0385551 964.0263
3800 1.8248397 -5.0685779 -3.172072 0.96728742 964.0263
3900 1.7621697 -4.9966809 -3.1392953 0.99972394 964.0263
4000 1.6909581 -4.9165496 -3.1646954 0.85776161 964.0263
Loop time of 7.49334 on 1 procs for 2000 steps with 400 atoms
Pair time (%) = 6.37188 (85.0339)
Neigh time (%) = 0.030365 (0.405227)
Comm time (%) = 0.110936 (1.48046)
Outpt time (%) = 0.100005 (1.33459)
Other time (%) = 0.880153 (11.7458)
Nlocal: 400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 334 ave 334 max 334 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 4415 ave 4415 max 4415 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 4415
Ave neighs/atom = 11.0375
Neighbor list builds = 44
Dangerous builds = 0
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