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lammps/examples/ellipse/log.ellipse.gayberne.15Jan10.linux.4
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LAMMPS (15 Jan 2010)
# 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
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 = 2.55985 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 0.8080875 1190.9616
2000 1.9636929 -3.1701486 -1.2453089 1.1030872 1176.9149
Loop time of 1.37749 on 4 procs for 2000 steps with 400 atoms
Pair time (%) = 0.2726 (19.7896)
Neigh time (%) = 0.00431758 (0.313437)
Comm time (%) = 0.643967 (46.7491)
Outpt time (%) = 0.0542578 (3.93887)
Other time (%) = 0.402352 (29.209)
Nlocal: 100 ave 114 max 80 min
Histogram: 1 0 0 0 0 1 0 1 0 1
Nghost: 141.75 ave 153 max 131 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Neighs: 723.25 ave 903 max 497 min
Histogram: 1 0 0 0 0 1 0 1 0 1
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 = 2.56129 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 0.49856375 1176.9149
2200 1.9734866 -3.1800209 -1.1802031 0.79402908 1176.9149
2300 1.9986018 -3.2105474 -1.2230997 0.74682868 1176.9149
2400 2.0588205 -3.2718878 -1.1680025 0.65794825 1176.9149
2500 2.0355474 -3.2470852 -1.2102204 0.72577927 1176.9149
2600 2.054077 -3.2674087 -1.1840969 0.60224496 1176.9149
2700 2.0456164 -3.2583561 -1.1779364 0.59980311 1176.9149
2800 2.0425065 -3.2552521 -1.1893038 0.7008251 1176.9149
2900 1.9846668 -3.1943343 -1.211564 0.66439531 1176.9149
3000 1.9582134 -3.1654316 -1.1986856 0.50978652 1176.9149
3100 1.9857076 -3.1962192 -1.2559795 0.37864633 1176.9149
3200 2.0077828 -3.2180462 -1.2237553 0.48187014 1176.9149
3300 1.9808256 -3.1918947 -1.2043652 0.59486158 1176.9149
3400 2.0455326 -3.2612601 -1.2257918 0.28098354 1176.9149
3500 2.0052389 -3.2187557 -1.1867661 0.60799038 1176.9149
3600 2.0691829 -3.2869297 -1.1679508 0.61466287 1176.9149
3700 1.9950443 -3.2091792 -1.1954934 0.68545143 1176.9149
3800 2.0426109 -3.2560435 -1.1896804 0.44732132 1176.9149
3900 2.0970076 -3.3168088 -1.2292766 0.47405199 1176.9149
4000 2.0890394 -3.3081027 -1.2228885 0.77779053 1176.9149
Loop time of 1.28519 on 4 procs for 2000 steps with 400 atoms
Pair time (%) = 0.335828 (26.1307)
Neigh time (%) = 0.0026024 (0.202492)
Comm time (%) = 0.709967 (55.2423)
Outpt time (%) = 0.0546753 (4.25427)
Other time (%) = 0.182113 (14.1702)
Nlocal: 100 ave 121 max 70 min
Histogram: 1 0 0 0 0 1 0 1 0 1
Nghost: 145 ave 153 max 130 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Neighs: 748.5 ave 976 max 415 min
Histogram: 1 0 0 0 0 1 0 1 0 1
Total # of neighbors = 2994
Ave neighs/atom = 7.485
Neighbor list builds = 48
Dangerous builds = 0
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