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lammps/examples/ellipse/log.ellipse.gayberne.7Jul09.linux.1
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LAMMPS (7 Jul 2009)
# 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
group spheroid type 1
355 atoms in group spheroid
variable dof equal count(spheroid)+2
compute_modify rot extra ${dof}
compute_modify rot extra 357
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.ellipse.gayberne id type x y z quatw quati quatj quatk
#dump 1 all custom 100 dump.ellipse.resquared # id 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
compute_modify 1_temp extra ${dof}
compute_modify 1_temp extra 357
# equilibrate to shrink box around dilute system
run 2000
Memory usage per processor = 2.5914 Mbytes
Step rot E_pair TotEng Press Volume
0 2.2718861 0 2.394 0.04788 20000
100 1.7442957 0 1.8380516 0.035762064 20558.675
200 2.2770743 0 2.399467 0.046545738 20620.294
300 1.8572884 0 1.9571177 0.042405959 18460.78
400 2.1710835 -0.00050891124 2.2872701 0.06679187 13689.462
500 1.9873905 -0.043659593 2.0341938 0.099193852 8475.4542
600 2.0886735 -0.24318018 1.8272333 0.2239289 4674.8623
700 2.2603303 -0.73326624 1.481118 0.57180409 2507.1015
800 1.8732232 -1.6161321 0.22091752 1.3050105 1420.4282
900 2.1404535 -3.0146811 -0.84038856 3.3565533 922.07286
1000 1.5928029 -4.5754252 -2.9697801 2.5495232 743.19039
1100 1.8380048 -4.8820036 -3.0604389 2.2950612 708.01399
1200 2.0550725 -4.5701129 -2.4719895 1.4665076 753.52887
1300 2.0004882 -4.075851 -2.0317412 0.35616813 842.13637
1400 2.1055439 -3.7337832 -1.6632225 0.58520115 925.55921
1500 1.9237101 -3.5796185 -1.638185 0.25036967 1006.9876
1600 2.1423718 -3.4821215 -1.3475831 0.62921366 1061.9476
1700 1.8831547 -3.3012167 -1.452471 0.55662052 1120.1928
1800 2.0778263 -3.0986863 -1.0206119 1.0072124 1165.8323
1900 1.8691514 -3.1095986 -1.2252585 0.80808749 1190.9616
2000 1.9636929 -3.1701486 -1.2453089 1.1030872 1176.9149
Loop time of 1.28617 on 1 procs for 2000 steps with 400 atoms
Pair time (%) = 0.951904 (74.0108)
Neigh time (%) = 0.0133066 (1.03459)
Comm time (%) = 0.0219898 (1.70971)
Outpt time (%) = 0.0353186 (2.74603)
Other time (%) = 0.26365 (20.4989)
Nlocal: 400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 235 ave 235 max 235 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2893 ave 2893 max 2893 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2893
Ave neighs/atom = 7.2325
Neighbor list builds = 113
Dangerous builds = 67
# run dynamics on dense system
unfix 1
fix 1 all nve/asphere
run 2000
Memory usage per processor = 2.5919 Mbytes
Step rot E_pair TotEng Press Volume
2000 1.9636929 -3.1701486 -1.2453089 1.1030872 1176.9149
2100 1.9786552 -3.1838438 -1.1881672 0.49856381 1176.9149
2200 1.9734868 -3.180021 -1.1802031 0.79402849 1176.9149
2300 1.9986019 -3.2105474 -1.2230998 0.74682884 1176.9149
2400 2.0588205 -3.2718877 -1.1680025 0.65794827 1176.9149
2500 2.0355465 -3.2470842 -1.2102204 0.72578427 1176.9149
2600 2.0540807 -3.2674127 -1.1840975 0.60223246 1176.9149
2700 2.0456157 -3.2583554 -1.1779378 0.59980956 1176.9149
2800 2.0425069 -3.2552515 -1.1892995 0.70080558 1176.9149
2900 1.9846447 -3.1943089 -1.211548 0.66454123 1176.9149
3000 1.9581267 -3.1653408 -1.1986865 0.50979241 1176.9149
3100 1.9857519 -3.196385 -1.2561281 0.37822403 1176.9149
3200 2.0078473 -3.2179799 -1.2236724 0.48253586 1176.9149
3300 1.9795567 -3.1906594 -1.2047186 0.59643309 1176.9149
3400 2.0438513 -3.259455 -1.2261651 0.28801434 1176.9149
3500 1.9983422 -3.2112107 -1.1856695 0.64016644 1176.9149
3600 2.0657426 -3.2834765 -1.1708326 0.59177871 1176.9149
3700 1.9780036 -3.1902035 -1.1982156 0.89700655 1176.9149
3800 1.9890928 -3.1997479 -1.1997907 0.52265055 1176.9149
3900 2.1239991 -3.345462 -1.2078372 0.46870544 1176.9149
4000 2.1649924 -3.3906125 -1.2096224 0.54223148 1176.9149
Loop time of 1.42455 on 1 procs for 2000 steps with 400 atoms
Pair time (%) = 1.16149 (81.5333)
Neigh time (%) = 0.00829458 (0.582259)
Comm time (%) = 0.0245788 (1.72537)
Outpt time (%) = 0.035394 (2.48457)
Other time (%) = 0.1948 (13.6745)
Nlocal: 400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 228 ave 228 max 228 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2982 ave 2982 max 2982 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2982
Ave neighs/atom = 7.455
Neighbor list builds = 48
Dangerous builds = 0
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