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lammps/examples/ellipse/log.gayberne.22Jan08.linux.1
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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)
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 2.1320898 -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 -1.0982354 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 0.72829367 1196.1151
2000 1.9665091 -3.2421939 -1.2158182 0.66817261 1162.3788
Loop time of 1.24429 on 1 procs for 2000 steps with 400 atoms
Pair time (%) = 0.909927 (73.1284)
Neigh time (%) = 0.0135996 (1.09297)
Comm time (%) = 0.0220442 (1.77163)
Outpt time (%) = 0.0341184 (2.74201)
Other time (%) = 0.264597 (21.2649)
Nlocal: 400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 241 ave 241 max 241 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2899 ave 2899 max 2899 min
Histogram: 1 0 0 0 0 0 0 0 0 0
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 = 2.5924 Mbytes
Step rot E_pair TotEng Press Volume
2000 1.9665091 -3.2421939 -1.2158182 0.66817261 1162.3788
2100 1.8708937 -3.1339765 -1.2087845 0.65485928 1162.3788
2200 1.9126691 -3.1751558 -1.1398886 0.64965308 1162.3788
2300 1.8486671 -3.106799 -1.1627689 0.7992831 1162.3788
2400 1.9064396 -3.1727593 -1.1529333 0.65253656 1162.3788
2500 1.9271407 -3.196764 -1.170919 0.69672634 1162.3788
2600 1.9128576 -3.1780462 -1.1737268 0.49259816 1162.3788
2700 1.8577605 -3.1183107 -1.1469431 0.69798298 1162.3788
2800 1.8968015 -3.1635109 -1.1706025 0.72238772 1162.3788
2900 1.9243377 -3.1936655 -1.2164049 0.71602441 1162.3788
3000 1.9744936 -3.2522509 -1.1675852 0.973599 1162.3788
3100 1.9958325 -3.2744643 -1.1947121 0.74284674 1162.3788
3200 1.970421 -3.2446567 -1.1999887 0.82553849 1162.3788
3300 2.0258625 -3.3090808 -1.1388773 0.92883543 1162.3788
3400 1.8890826 -3.1558929 -1.1949006 0.79651332 1162.3788
3500 1.995457 -3.2762027 -1.1679919 0.56633624 1162.3788
3600 1.931652 -3.2051941 -1.1993639 0.64332962 1162.3788
3700 1.9274391 -3.1996536 -1.1892997 0.30677766 1162.3788
3800 1.9107307 -3.1825901 -1.2150398 0.76019944 1162.3788
3900 2.0003232 -3.2826031 -1.2144381 0.69551187 1162.3788
4000 1.9971268 -3.2783688 -1.2104061 0.67606395 1162.3788
Loop time of 1.41674 on 1 procs for 2000 steps with 400 atoms
Pair time (%) = 1.12906 (79.6942)
Neigh time (%) = 0.00786209 (0.554944)
Comm time (%) = 0.0250032 (1.76484)
Outpt time (%) = 0.0342295 (2.41608)
Other time (%) = 0.220585 (15.5699)
Nlocal: 400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 240 ave 240 max 240 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2941
Ave neighs/atom = 7.3525
Neighbor list builds = 46
Dangerous builds = 0
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