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lammps/examples/ellipse/log.ellipse.resquared.1Feb14.linux.1
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LAMMPS (1 Feb 2014)
# RESquared 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 MPI 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 type 1 mass 1.0
355 settings made for mass
set type 2 mass 1.5
45 settings made for mass
set type 1 shape 1 1 1
355 settings made for shape
set type 2 shape 3 1 1
45 settings made for shape
set group all quat/random 18238
400 settings made for quat/random
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 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
compute q all property/atom quatw quati quatj quatk
#dump 1 all custom 100 dump.ellipse.resquared # id type x y z c_q[1] c_q[2] c_q[3] c_q[4]
#dump 2 all image 100 image.*.jpg type type # zoom 1.6 center d 0.5 0.5 0.5
#dump_modify 2 pad 4 adiam 1 1.0 adiam 2 2.0
#dump 3 all movie 100 movie.mpg type type # zoom 1.6 center d 0.5 0.5 0.5
#dump_modify 3 pad 4 adiam 1 1.0 adiam 2 2.0
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 = 3.4108 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 2.1708604 -2.7650654e-05 2.2875165 0.066837495 13689.498
500 1.997512 0.016920625 2.0564634 0.11517748 8482.9706
600 2.0622304 0.078679437 2.0821362 0.28827312 4776.2481
700 2.1106581 0.19687916 2.326279 0.85203631 2756.4602
800 1.745752 0.29267549 1.978786 1.6290595 1832.812
900 1.7925965 0.24064027 2.0273447 1.7295568 1516.7688
1000 1.8280597 0.16642381 1.9844257 1.4314533 1517.3656
1100 2.157879 0.10561715 2.2607067 0.98795205 1744.9669
1200 1.7966771 0.057760855 1.8309261 0.54369976 2182.8259
1300 2.2982472 0.036382605 2.3348878 0.45715755 2731.1166
1400 1.7666501 0.038109497 1.7892555 0.32977405 3230.78
1500 2.3048922 0.081153096 2.376275 0.45835895 3431.9991
1600 1.8588345 0.067622658 1.9190878 0.39494686 3276.3398
1700 2.1798404 0.1400767 2.3395072 0.71093539 2829.7905
1800 1.9307392 0.14286145 2.0646696 0.84046137 2320.9547
1900 2.0667728 0.16459518 2.1859494 1.1672332 1900.3276
2000 1.9311181 0.17205165 2.1209583 1.3796723 1657.9242
Loop time of 1.42748 on 1 procs for 2000 steps with 400 atoms
Pair time (%) = 1.20681 (84.541)
Neigh time (%) = 0.0122275 (0.856581)
Comm time (%) = 0.0100107 (0.701285)
Outpt time (%) = 0.000345707 (0.024218)
Other time (%) = 0.198091 (13.8769)
Nlocal: 400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 207 ave 207 max 207 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1886 ave 1886 max 1886 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1886
Ave neighs/atom = 4.715
Neighbor list builds = 179
Dangerous builds = 148
# run dynamics on dense system
unfix 1
fix 1 all nve/asphere
run 2000
Memory usage per processor = 3.41282 Mbytes
Step rot E_pair TotEng Press Volume
2000 1.9311181 0.17205165 2.1209583 1.3796723 1657.9242
2100 1.9516972 0.15050034 2.1113621 1.1750685 1657.9242
2200 1.9410444 0.1617683 2.122019 1.2634696 1657.9242
2300 1.918524 0.185457 2.1121008 1.3486177 1657.9242
2400 1.9148973 0.18929207 2.1281553 1.3450222 1657.9242
2500 1.8892245 0.21635013 2.1016576 1.5081781 1657.9242
2600 1.9450942 0.15744768 2.0838764 1.2106282 1657.9242
2700 1.9229729 0.18066635 2.1170011 1.3384024 1657.9242
2800 1.9512215 0.15099705 2.0988077 1.2134331 1657.9242
2900 1.9211263 0.18279158 2.0994515 1.3620719 1657.9242
3000 1.9067872 0.19775144 2.0931298 1.4157496 1657.9242
3100 1.9114595 0.19296361 2.1126574 1.4113475 1657.9242
3200 1.9427389 0.15998511 2.0865325 1.3075162 1657.9242
3300 1.9111626 0.19317346 2.1216597 1.430974 1657.9242
3400 1.9538368 0.14833057 2.1210144 1.2276261 1657.9242
3500 1.9244329 0.17929291 2.0825169 1.3186835 1657.9242
3600 1.9511869 0.15107062 2.1197982 1.2271623 1657.9242
3700 1.9369647 0.16601964 2.0970193 1.2813174 1657.9242
3800 1.9418163 0.16093067 2.1231369 1.2354415 1657.9242
3900 1.9450511 0.15759761 2.1394612 1.2392 1657.9242
4000 1.9350034 0.1681995 2.1142685 1.2676915 1657.9242
Loop time of 2.43595 on 1 procs for 2000 steps with 400 atoms
Pair time (%) = 2.29204 (94.0923)
Neigh time (%) = 0.00481176 (0.197532)
Comm time (%) = 0.0134215 (0.550978)
Outpt time (%) = 0.000373363 (0.0153272)
Other time (%) = 0.125302 (5.14388)
Nlocal: 400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 209 ave 209 max 209 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1903 ave 1903 max 1903 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1903
Ave neighs/atom = 4.7575
Neighbor list builds = 49
Dangerous builds = 0
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