157 lines
6.0 KiB
Groff
157 lines
6.0 KiB
Groff
LAMMPS (15 Jan 2010)
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# GayBerne ellipsoids in LJ background fluid
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units lj
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atom_style ellipsoid
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dimension 2
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lattice sq 0.02
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Lattice spacing in x,y,z = 7.07107 7.07107 7.07107
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region box block 0 20 0 20 -0.5 0.5
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create_box 2 box
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Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553)
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1 by 1 by 1 processor grid
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create_atoms 1 box
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Created 400 atoms
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set group all type/fraction 2 0.1 95392
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45 settings made for type/fraction
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set group all quat/random 18238
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400 settings made for quat/random
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mass 1 1.0
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mass 2 1.5
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shape 1 1 1 1
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shape 2 3 1 1
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compute rot all temp/asphere
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group spheroid type 1
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355 atoms in group spheroid
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variable dof equal count(spheroid)+2
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compute_modify rot extra ${dof}
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compute_modify rot extra 357
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velocity all create 2.4 87287 loop geom
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pair_style gayberne 1.0 3.0 1.0 4.0
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pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5
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pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0
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pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0
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#pair_style resquared 4.0
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#pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5
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#pair_coeff 1 2 3.0 1 1 1 1 0 0 0
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#pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0
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neighbor 0.8 bin
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thermo_style custom step c_rot epair etotal press vol
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thermo 100
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timestep 0.002
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dump 1 all custom 100 dump.ellipse.gayberne id type x y z quatw quati quatj quatk
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#dump 1 all custom 100 dump.ellipse.resquared # id type x y z quatw quati quatj quatk
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fix 1 all npt/asphere 2.0 2.0 0.1 xyz 0.0 1.0 1.0
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fix 2 all enforce2d
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compute_modify 1_temp extra ${dof}
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compute_modify 1_temp extra 357
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# equilibrate to shrink box around dilute system
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run 2000
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Memory usage per processor = 2.5914 Mbytes
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Step rot E_pair TotEng Press Volume
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0 2.2718861 0 2.394 0.04788 20000
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100 1.7442957 0 1.8380516 0.035762064 20558.675
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200 2.2770743 0 2.399467 0.046545738 20620.294
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300 1.8572884 0 1.9571177 0.042405959 18460.78
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400 2.1710835 -0.00050891124 2.2872701 0.06679187 13689.462
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500 1.9873905 -0.043659593 2.0341938 0.099193852 8475.4542
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600 2.0886735 -0.24318018 1.8272333 0.2239289 4674.8623
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700 2.2603303 -0.73326624 1.481118 0.57180409 2507.1015
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800 1.8732232 -1.6161321 0.22091752 1.3050105 1420.4282
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900 2.1404535 -3.0146811 -0.84038856 3.3565533 922.07286
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1000 1.5928029 -4.5754252 -2.9697801 2.5495232 743.19039
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1100 1.8380048 -4.8820036 -3.0604389 2.2950612 708.01399
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1200 2.0550725 -4.5701129 -2.4719895 1.4665076 753.52887
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1300 2.0004882 -4.075851 -2.0317412 0.35616813 842.13637
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1400 2.1055439 -3.7337832 -1.6632225 0.58520115 925.55921
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1500 1.9237101 -3.5796185 -1.638185 0.25036967 1006.9876
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1600 2.1423718 -3.4821215 -1.3475831 0.62921366 1061.9476
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1700 1.8831547 -3.3012167 -1.452471 0.55662052 1120.1928
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1800 2.0778263 -3.0986863 -1.0206119 1.0072124 1165.8323
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1900 1.8691514 -3.1095986 -1.2252585 0.80808749 1190.9616
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2000 1.9636929 -3.1701486 -1.2453089 1.1030872 1176.9149
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Loop time of 1.24378 on 1 procs for 2000 steps with 400 atoms
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Pair time (%) = 0.937422 (75.3688)
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Neigh time (%) = 0.0133233 (1.0712)
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Comm time (%) = 0.0221403 (1.78008)
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Outpt time (%) = 0.0358324 (2.88093)
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Other time (%) = 0.235062 (18.899)
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Nlocal: 400 ave 400 max 400 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 235 ave 235 max 235 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 2893 ave 2893 max 2893 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 2893
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Ave neighs/atom = 7.2325
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Neighbor list builds = 113
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Dangerous builds = 67
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# run dynamics on dense system
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unfix 1
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fix 1 all nve/asphere
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run 2000
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Memory usage per processor = 2.5919 Mbytes
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Step rot E_pair TotEng Press Volume
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2000 1.9636929 -3.1701486 -1.2453089 1.1030872 1176.9149
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2100 1.9786552 -3.1838438 -1.1881672 0.49856381 1176.9149
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2200 1.9734868 -3.180021 -1.1802031 0.79402849 1176.9149
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2300 1.9986019 -3.2105474 -1.2230998 0.74682884 1176.9149
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2400 2.0588205 -3.2718877 -1.1680025 0.65794827 1176.9149
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2500 2.0355465 -3.2470842 -1.2102204 0.72578419 1176.9149
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2600 2.0540807 -3.2674127 -1.1840975 0.60223246 1176.9149
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2700 2.0456156 -3.2583554 -1.1779378 0.59980964 1176.9149
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2800 2.042507 -3.2552516 -1.1892994 0.70080558 1176.9149
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2900 1.9846448 -3.194309 -1.2115481 0.66454072 1176.9149
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3000 1.9581275 -3.1653416 -1.1986866 0.50978953 1176.9149
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3100 1.9857511 -3.1963842 -1.2561279 0.37822548 1176.9149
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3200 2.0078476 -3.2179802 -1.2236725 0.48253156 1176.9149
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3300 1.9795469 -3.1906488 -1.2047169 0.59646213 1176.9149
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3400 2.0438507 -3.2594545 -1.2261653 0.28802035 1176.9149
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3500 1.9983349 -3.2112043 -1.1856717 0.64025893 1176.9149
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3600 2.0657958 -3.2835288 -1.1708165 0.59150336 1176.9149
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3700 1.9785358 -3.1906399 -1.198249 0.89417762 1176.9149
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3800 1.9906752 -3.2014137 -1.1999425 0.51940807 1176.9149
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3900 2.1230772 -3.3444696 -1.2071896 0.47210296 1176.9149
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4000 2.1643492 -3.3899922 -1.2078937 0.5491702 1176.9149
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Loop time of 1.40646 on 1 procs for 2000 steps with 400 atoms
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Pair time (%) = 1.1426 (81.2394)
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Neigh time (%) = 0.00829124 (0.589512)
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Comm time (%) = 0.0248113 (1.76409)
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Outpt time (%) = 0.0357735 (2.54352)
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Other time (%) = 0.194983 (13.8634)
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Nlocal: 400 ave 400 max 400 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 228 ave 228 max 228 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 2984 ave 2984 max 2984 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 2984
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Ave neighs/atom = 7.46
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Neighbor list builds = 48
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Dangerous builds = 0
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