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lammps/examples/ellipse/log.gayberne.22Jan08.linux.4
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LAMMPS (22 Jan 2008)
# GayBerne 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
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 = 2.55985 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 2.1320898 -0.00053003398 2.3634243 0.067260787 14046.57
500 2.0125529 -0.044948035 2.1687617 0.10245426 8750.3467
600 2.0786425 -0.23406014 1.9442479 0.22613511 4851.3617
700 2.2133435 -0.69014988 1.5954372 0.54309778 2612.3736
800 1.9098353 -1.4850103 0.51347537 1.3704181 1483.4256
900 2.1260352 -2.8142501 -0.59067406 3.1656374 962.6457
1000 1.6045695 -4.3144152 -2.6174061 2.546312 768.15096
1100 1.8583682 -4.7215526 -2.7550345 2.2351608 721.1814
1200 2.0033979 -4.4224318 -2.3394492 1.497766 762.68534
1300 1.9444498 -3.9403965 -1.8821931 0.71183994 853.44376
1400 2.0389741 -3.5330024 -1.3903083 0.56027235 953.42519
1500 1.9557022 -3.3648518 -1.315844 0.5652338 1045.7045
1600 2.0224945 -3.2441781 -1.0982355 0.54437381 1120.6403
1700 2.0299156 -3.0845458 -0.92406001 0.48408419 1184.9462
1800 2.0251982 -2.9795387 -0.83247158 0.52149705 1215.081
1900 2.0206629 -3.159343 -1.0374344 0.72829366 1196.1151
2000 1.9665091 -3.2421939 -1.2158181 0.66817261 1162.3788
Loop time of 1.46444 on 4 procs for 2000 steps with 400 atoms
Pair time (%) = 0.262376 (17.9165)
Neigh time (%) = 0.00438559 (0.299471)
Comm time (%) = 0.695195 (47.4716)
Outpt time (%) = 0.0550858 (3.76155)
Other time (%) = 0.447401 (30.5509)
Nlocal: 100 ave 114 max 89 min
Histogram: 1 0 0 1 1 0 0 0 0 1
Nghost: 143.75 ave 150 max 134 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Neighs: 724.75 ave 888 max 603 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Total # of neighbors = 2899
Ave neighs/atom = 7.2475
Neighbor list builds = 116
Dangerous builds = 66
# run dynamics on dense system
unfix 1
fix 1 all nve/asphere
run 2000
Memory usage per processor = 2.56108 Mbytes
Step rot E_pair TotEng Press Volume
2000 1.9665091 -3.2421939 -1.2158181 0.66817261 1162.3788
2100 1.8708938 -3.1339766 -1.2087845 0.65485904 1162.3788
2200 1.9126692 -3.1751559 -1.1398886 0.64965265 1162.3788
2300 1.8486668 -3.1067986 -1.1627689 0.79928388 1162.3788
2400 1.9064384 -3.172758 -1.1529331 0.65253881 1162.3788
2500 1.9271407 -3.1967644 -1.170919 0.69672795 1162.3788
2600 1.9128672 -3.1780573 -1.173728 0.49255026 1162.3788
2700 1.8577651 -3.118316 -1.1469407 0.69794398 1162.3788
2800 1.896808 -3.1635198 -1.1706185 0.72233802 1162.3788
2900 1.9244369 -3.1937775 -1.2164447 0.71557304 1162.3788
3000 1.9743523 -3.2520956 -1.1675977 0.97482809 1162.3788
3100 1.996246 -3.2749273 -1.194868 0.74170535 1162.3788
3200 1.9705094 -3.2447603 -1.1997475 0.8278483 1162.3788
3300 2.0273054 -3.3108123 -1.1389432 0.92136684 1162.3788
3400 1.8906596 -3.1579072 -1.1949426 0.76619179 1162.3788
3500 1.9983053 -3.2795554 -1.1695681 0.60352395 1162.3788
3600 1.9635271 -3.2409899 -1.2167445 0.4863415 1162.3788
3700 1.9144359 -3.1843815 -1.2155475 0.42825617 1162.3788
3800 1.9125088 -3.1825738 -1.2078829 0.58850208 1162.3788
3900 1.9607643 -3.2375105 -1.2043099 0.50399343 1162.3788
4000 1.9199974 -3.1924774 -1.1937016 1.0992901 1162.3788
Loop time of 1.30653 on 4 procs for 2000 steps with 400 atoms
Pair time (%) = 0.327121 (25.0374)
Neigh time (%) = 0.00245857 (0.188176)
Comm time (%) = 0.719629 (55.0794)
Outpt time (%) = 0.0561987 (4.30137)
Other time (%) = 0.201123 (15.3937)
Nlocal: 100 ave 112 max 86 min
Histogram: 1 0 1 0 0 0 0 0 1 1
Nghost: 152.5 ave 161 max 131 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs: 740.5 ave 888 max 623 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Total # of neighbors = 2962
Ave neighs/atom = 7.405
Neighbor list builds = 46
Dangerous builds = 0
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