LAMMPS (5 Jun 2010-ICMS)
# 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
using 1 OpenMP thread(s) per MPI task
create_atoms 1 box
Created 400 atoms
replicate 3 3 1
orthogonal box = (0 0 -3.53553) to (424.264 424.264 3.53553)
2 by 2 by 1 processor grid
using 1 OpenMP thread(s) per MPI task
3600 atoms
set group all type/fraction 2 0.1 95392
382 settings made for type/fraction
set group all quat/random 18238
3600 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
3218 atoms in group spheroid
variable dof equal count(spheroid)+2
compute_modify rot extra ${dof}
compute_modify rot extra 3220
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
neighbor 0.8 bin
thermo_style custom step c_rot epair etotal press vol
thermo 100
timestep 0.002
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 3220
# equilibrate to shrink box around dilute system
run 2000
Memory usage per processor = 0.645947 Mbytes
Step rot E_pair TotEng Press Volume
0 2.2790501 0 2.3993333 0.047986667 180000
100 1.7385816 0 1.83034 0.035611105 185032.85
200 2.282733 0 2.4032106 0.046625191 185555.45
300 1.8530281 0 1.9508268 0.042280727 166103.5
400 2.1732473 -0.00039663481 2.2875495 0.066836437 123148.21
500 1.9768227 -0.032523061 2.0387898 0.098113886 76256.729
600 2.1295025 -0.20970907 1.9711811 0.26995376 41865.236
700 2.0538209 -0.71396939 1.3711589 0.58459861 22568.342
800 1.9960346 -1.6438808 0.37999866 1.3595401 12919.483
900 2.0615393 -2.9928048 -0.90393609 2.9751647 8488.1474
1000 1.5260175 -4.3514083 -2.7937553 2.2262084 6889.8439
1100 1.9669016 -4.7207436 -2.7002325 2.4253829 6517.7113
1200 1.9844463 -4.4715412 -2.4359932 0.68793504 6953.1224
1300 1.9926594 -4.0559518 -2.0101616 0.67339163 7621.2282
1400 2.0892935 -3.7235706 -1.5789518 0.54011064 8381.9253
1500 1.9477693 -3.4961143 -1.4922301 0.3669007 9155.7605
1600 2.0991247 -3.3712141 -1.2168762 0.68465091 9724.9864
1700 1.9285388 -3.3323179 -1.3568356 0.47737448 10180.027
1800 2.0531208 -3.2756545 -1.1725408 0.88219585 10337.444
1900 1.9581701 -3.3531003 -1.3442822 0.65801447 10354.677
2000 2.0448928 -3.4462555 -1.3500274 0.84823357 10094.487
Loop time of 3.14099 on 4 procs / 1 threads for 2000 steps with 3600 atoms
Pair time (%) = 2.06926 (65.8795)
Neigh time (%) = 0.0390816 (1.24425)
Comm time (%) = 0.374444 (11.9212)
Outpt time (%) = 0.00085634 (0.0272634)
Other time (%) = 0.65734 (20.9278)
Nlocal: 900 ave 916 max 888 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost: 364.5 ave 392 max 329 min
Histogram: 1 0 0 1 0 0 0 0 0 2
Neighs: 6851.25 ave 7026 max 6596 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Total # of neighbors = 27405
Ave neighs/atom = 7.6125
Neighbor list builds = 155
Dangerous builds = 91
# run dynamics on dense system
unfix 1
fix 1 all nve/asphere
run 2000
Memory usage per processor = 2.297 Mbytes
Step rot E_pair TotEng Press Volume
2000 2.0448928 -3.4467193 -1.3504912 0.84576603 10094.487
2100 2.0269949 -3.4285418 -1.3822491 0.58217253 10094.487
2200 2.0209023 -3.4219829 -1.4016426 0.72366811 10094.487
2300 2.0290537 -3.4306413 -1.3899401 0.6265438 10094.487
2400 2.0152334 -3.4171724 -1.3914066 0.73314698 10094.487
2500 2.0118114 -3.4129003 -1.4027286 0.62689434 10094.487
2600 2.0248855 -3.4265748 -1.3895509 0.58922076 10094.487
2700 2.0298282 -3.4324996 -1.4080333 0.71521499 10094.487
2800 2.0110595 -3.4130201 -1.3965702 0.65787113 10094.487
2900 1.9914452 -3.3927878 -1.396802 0.6664554 10094.487
3000 2.0128138 -3.4138611 -1.3959652 0.67956906 10094.487
3100 2.0061095 -3.4061749 -1.4009568 0.45495721 10094.487
3200 1.9906076 -3.3903279 -1.3962199 0.65893294 10094.487
3300 1.9936044 -3.3934453 -1.3995117 0.56558118 10094.487
3400 2.0089532 -3.4103078 -1.4006373 0.70959466 10094.487
3500 1.9906165 -3.3912022 -1.3932537 0.60679869 10094.487
3600 2.0068678 -3.4081008 -1.3933192 0.61998429 10094.487
3700 1.9892563 -3.3903191 -1.3908299 0.72995459 10094.487
3800 2.01358 -3.4146248 -1.3998168 0.52853215 10094.487
3900 1.9969024 -3.3967408 -1.4012839 0.60586751 10094.487
4000 1.9856104 -3.3838355 -1.3961061 0.57959919 10094.487
Loop time of 3.19271 on 4 procs / 1 threads for 2000 steps with 3600 atoms
Pair time (%) = 2.63354 (82.486)
Neigh time (%) = 0.0189828 (0.594566)
Comm time (%) = 0.24251 (7.59574)
Outpt time (%) = 0.000913978 (0.028627)
Other time (%) = 0.296766 (9.2951)
Nlocal: 900 ave 917 max 855 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Nghost: 373 ave 411 max 347 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Neighs: 6869.75 ave 7145 max 6299 min
Histogram: 1 0 0 0 0 0 0 1 0 2
Total # of neighbors = 27479
Ave neighs/atom = 7.63306
Neighbor list builds = 56
Dangerous builds = 0