Homec4science
Diffusion lammps (master) Browse

lammps/examples/ellipse/log.ellipse.gayberne.21May08.linux.4
07ed5774a3efmaster

Last Change
Raw File

log.ellipse.gayberne.21May08.linux.4
View Options

LAMMPS (21 May 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.ellipse.gayberne tag type x y z quatw quati quatj quatk
#dump 1 all custom 100 dump.ellipse.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 2.2718861 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 1.1030871 1176.9149
Loop time of 1.41726 on 4 procs for 2000 steps with 400 atoms
Pair time (%) = 0.254874 (17.9836)
Neigh time (%) = 0.00383508 (0.270599)
Comm time (%) = 0.669287 (47.2241)
Outpt time (%) = 0.0560044 (3.9516)
Other time (%) = 0.433258 (30.5701)
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 1.1030871 1176.9149
2100 1.9786552 -3.1838438 -1.1881672 0.49856382 1176.9149
2200 1.9734867 -3.1800209 -1.1802031 0.79402882 1176.9149
2300 1.9986018 -3.2105474 -1.2230998 0.74682898 1176.9149
2400 2.0588206 -3.2718879 -1.1680027 0.65794654 1176.9149
2500 2.0355453 -3.2470829 -1.2102212 0.72578578 1176.9149
2600 2.0540797 -3.2674115 -1.1840971 0.60223907 1176.9149
2700 2.0456165 -3.2583562 -1.1779378 0.59979597 1176.9149
2800 2.0425097 -3.2552542 -1.189297 0.70076228 1176.9149
2900 1.9846096 -3.1942735 -1.2115473 0.6646236 1176.9149
3000 1.9581313 -3.1653426 -1.1986472 0.51000292 1176.9149
3100 1.9853906 -3.1960037 -1.256084 0.37948337 1176.9149
3200 2.0079056 -3.2180488 -1.2235777 0.48228921 1176.9149
3300 1.9790253 -3.1899998 -1.2044075 0.59676043 1176.9149
3400 2.0479977 -3.2638333 -1.2261703 0.27621482 1176.9149
3500 2.0066637 -3.2203747 -1.1864954 0.62437852 1176.9149
3600 2.0689199 -3.2865465 -1.1668082 0.58048934 1176.9149
3700 1.9862678 -3.1988748 -1.207327 0.8353193 1176.9149
3800 2.0401189 -3.2549146 -1.214896 0.34234416 1176.9149
3900 2.0378699 -3.2539328 -1.1893919 0.66653795 1176.9149
4000 2.0609507 -3.2820151 -1.2128386 0.64471907 1176.9149
Loop time of 1.22293 on 4 procs for 2000 steps with 400 atoms
Pair time (%) = 0.311134 (25.4416)
Neigh time (%) = 0.00231725 (0.189483)
Comm time (%) = 0.670141 (54.7979)
Outpt time (%) = 0.0586291 (4.79414)
Other time (%) = 0.180711 (14.7769)
Nlocal: 100 ave 121 max 70 min
Histogram: 1 0 0 0 0 0 1 1 0 1
Nghost: 143 ave 155 max 129 min
Histogram: 1 0 0 1 0 0 0 1 0 1
Neighs: 750.5 ave 1001 max 418 min
Histogram: 1 0 0 0 0 1 1 0 0 1
Total # of neighbors = 3002
Ave neighs/atom = 7.505
Neighbor list builds = 47
Dangerous builds = 0
c4science · Help