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lammps/examples/ellipse/log.ellipse.gayberne.28Mar11.linux.1
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LAMMPS (27 Mar 2011)
# 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 temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 mtk no pchain 0 tchain 1
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 = 3.06749 Mbytes
Step rot E_pair TotEng Press Volume
0 2.2718861 0 2.394 0.04788 20000
100 1.7443002 0 1.8380563 0.03576216 20558.672
200 2.2770454 0 2.3994366 0.046545139 20620.298
300 1.8573283 0 1.9571597 0.04240689 18460.771
400 2.1709963 -0.00050890768 2.2871782 0.066789189 13689.461
500 1.987484 -0.043660052 2.0342913 0.099199049 8475.4405
600 2.088535 -0.24318266 1.8270941 0.22391583 4674.8592
700 2.2604089 -0.73325761 1.481207 0.57184109 2507.095
800 1.8731398 -1.6161576 0.22080738 1.3049285 1420.4278
900 2.1404423 -3.0146759 -0.84039269 3.3566833 922.07169
1000 1.5927835 -4.5754144 -2.9697785 2.5493591 743.19289
1100 1.8380043 -4.8820159 -3.0604394 2.2950846 708.014
1200 2.05516 -4.5701279 -2.4718822 1.466469 753.52878
1300 2.0000364 -4.0755503 -2.031995 0.35675413 842.14053
1400 2.1055032 -3.7342781 -1.6632699 0.58193577 925.51606
1500 1.9241806 -3.582658 -1.639377 0.24973032 1006.7339
1600 2.125676 -3.4733166 -1.3572836 0.72069214 1061.1355
1700 1.8811354 -3.2933821 -1.4183258 0.59272021 1119.2646
1800 2.1014782 -3.1254259 -1.0248797 0.95254771 1162.1817
1900 1.8977855 -3.1905908 -1.2727444 0.73157369 1191.4876
2000 2.0794708 -3.253147 -1.2230906 0.4949131 1187.4615
Loop time of 1.28801 on 1 procs for 2000 steps with 400 atoms
Pair time (%) = 0.936182 (72.6843)
Neigh time (%) = 0.0181944 (1.4126)
Comm time (%) = 0.0219097 (1.70105)
Outpt time (%) = 0.0356205 (2.76554)
Other time (%) = 0.276105 (21.4365)
Nlocal: 400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 232 ave 232 max 232 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2868 ave 2868 max 2868 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2868
Ave neighs/atom = 7.17
Neighbor list builds = 138
Dangerous builds = 80
# run dynamics on dense system
unfix 1
fix 1 all nve/asphere
run 2000
Memory usage per processor = 3.0695 Mbytes
Step rot E_pair TotEng Press Volume
2000 2.0794708 -3.253147 -1.2230906 0.4949131 1187.4615
2100 2.0350673 -3.2084761 -1.1823685 0.33981977 1187.4615
2200 1.9674878 -3.1385619 -1.1467435 1.1720134 1187.4615
2300 2.0160349 -3.191283 -1.1652127 0.98222378 1187.4615
2400 2.1323063 -3.3152815 -1.1669961 0.7609986 1187.4615
2500 2.0866911 -3.269205 -1.1766061 0.67971558 1187.4615
2600 2.0982823 -3.277443 -1.1869915 0.90454873 1187.4615
2700 2.0482785 -3.2229463 -1.1928887 0.69425526 1187.4615
2800 1.9676368 -3.1400446 -1.1685879 0.75779083 1187.4615
2900 2.0421383 -3.2182299 -1.1866946 0.7937753 1187.4615
3000 2.1073889 -3.2869759 -1.2013081 0.18890292 1187.4615
3100 2.0467451 -3.2228328 -1.1821281 0.70497485 1187.4615
3200 2.1166717 -3.2985096 -1.1590407 0.51905745 1187.4615
3300 2.1526773 -3.3388713 -1.1806099 0.4510048 1187.4615
3400 2.0962387 -3.2790768 -1.1607666 0.7517609 1187.4615
3500 2.0602553 -3.2409952 -1.1416561 0.79266623 1187.4615
3600 2.0251393 -3.2024628 -1.1698576 0.51604302 1187.4615
3700 2.0147428 -3.1885349 -1.1821832 0.26661154 1187.4615
3800 1.9640896 -3.1344959 -1.1907397 0.52870297 1187.4615
3900 2.042533 -3.2187558 -1.1810341 0.71118836 1187.4615
4000 2.0882357 -3.2628943 -1.18488 0.69781619 1187.4615
Loop time of 1.42811 on 1 procs for 2000 steps with 400 atoms
Pair time (%) = 1.16699 (81.7159)
Neigh time (%) = 0.00850844 (0.595783)
Comm time (%) = 0.0236228 (1.65413)
Outpt time (%) = 0.0354347 (2.48123)
Other time (%) = 0.193552 (13.553)
Nlocal: 400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 222 ave 222 max 222 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2912 ave 2912 max 2912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2912
Ave neighs/atom = 7.28
Neighbor list builds = 47
Dangerous builds = 0
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