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LAMMPS (5 Jun 2010-ICMS)
# 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)
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 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
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 2.1731335 -2.313851e-05 2.2878035 0.066876969 123148.47
500 1.9622908 0.013947038 2.062494 0.11049722 76310.663
600 2.2320819 0.096431108 2.3728517 0.36222016 42644.861
700 1.9873469 0.20556294 2.223516 0.93855891 24703.93
800 1.8165136 0.26220013 2.0990306 1.5827057 16573.618
900 1.8299002 0.25806293 2.1237335 1.8655977 13758.691
1000 1.8351081 0.13940841 2.0148101 1.2225385 14032.478
1100 2.1247317 0.11504899 2.289491 1.0084271 16245.87
1200 1.843201 0.058058051 1.943255 0.56182272 20274.947
1300 2.1985152 0.060475258 2.308348 0.50255726 25219.732
1400 1.8696547 0.043856975 1.9539955 0.3388156 29868.883
1500 2.1967858 0.056048939 2.2904517 0.38726579 31654.122
1600 1.9327245 0.086322935 2.0502392 0.44956627 29641.878
1700 2.1264356 0.14158234 2.3040837 0.72123556 24907.385
1800 1.9553394 0.1849335 2.1725647 1.0089405 20087.469
1900 1.9424308 0.22364918 2.1986115 1.3999132 16638.707
2000 1.9616253 0.20908093 2.2108675 1.5037274 14943.206
Loop time of 4.99409 on 4 procs / 1 threads for 2000 steps with 3600 atoms
Pair time (%) = 4.01195 (80.3338)
Neigh time (%) = 0.0353667 (0.708171)
Comm time (%) = 0.287946 (5.76573)
Outpt time (%) = 0.000863671 (0.0172939)
Other time (%) = 0.657971 (13.175)
Nlocal: 900 ave 911 max 890 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Nghost: 304.75 ave 313 max 293 min
Histogram: 1 0 0 0 0 0 1 1 0 1
Neighs: 4285.25 ave 4377 max 4188 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Total # of neighbors = 17141
Ave neighs/atom = 4.76139
Neighbor list builds = 187
Dangerous builds = 169
# run dynamics on dense system
unfix 1
fix 1 all nve/asphere
run 2000
Memory usage per processor = 2.28845 Mbytes
Step rot E_pair TotEng Press Volume
2000 1.9616253 0.20914316 2.2109297 1.5047014 14943.206
2100 2.0057039 0.16278494 2.1718705 1.2700096 14943.206
2200 1.9980397 0.17088577 2.1621616 1.3171912 14943.206
2300 1.9979868 0.17090993 2.1688603 1.3107273 14943.206
2400 1.9970749 0.17187856 2.150187 1.3104588 14943.206
2500 1.9720907 0.19817988 2.1623733 1.4411167 14943.206
2600 1.9891373 0.18026155 2.1651177 1.3446035 14943.206
2700 1.9839479 0.18573287 2.1690366 1.3812779 14943.206
2800 1.9836188 0.1860647 2.1552688 1.377763 14943.206
2900 1.9989997 0.16989592 2.1578921 1.3063021 14943.206
3000 1.9825521 0.18723398 2.1612448 1.3908774 14943.206
3100 1.9836833 0.18600871 2.1540026 1.3615215 14943.206
3200 2.0100216 0.15826066 2.1760623 1.2701066 14943.206
3300 2.0113989 0.15678981 2.1686164 1.2469743 14943.206
3400 1.9843957 0.18523915 2.1762238 1.381068 14943.206
3500 1.9948424 0.17423946 2.1645209 1.3220473 14943.206
3600 1.9927591 0.1764311 2.1736796 1.3422642 14943.206
3700 1.9957932 0.17328119 2.1729736 1.3291819 14943.206
3800 2.0015543 0.1671867 2.1792764 1.2993991 14943.206
3900 1.9810975 0.18876938 2.170916 1.413982 14943.206
4000 2.0035557 0.16509517 2.1744066 1.2905003 14943.206
Loop time of 8.39471 on 4 procs / 1 threads for 2000 steps with 3600 atoms
Pair time (%) = 7.67823 (91.4651)
Neigh time (%) = 0.0155922 (0.185739)
Comm time (%) = 0.392105 (4.67085)
Outpt time (%) = 0.000941575 (0.0112163)
Other time (%) = 0.307838 (3.66704)
Nlocal: 900 ave 912 max 891 min
Histogram: 1 0 1 0 1 0 0 0 0 1
Nghost: 302.5 ave 317 max 281 min
Histogram: 1 0 0 0 0 1 0 0 1 1
Neighs: 4200 ave 4317 max 4092 min
Histogram: 1 1 0 0 0 0 0 1 0 1
Total # of neighbors = 16800
Ave neighs/atom = 4.66667
Neighbor list builds = 59
Dangerous builds = 0
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