mirror of https://github.com/lammps/lammps.git
148 lines
5.8 KiB
Groff
148 lines
5.8 KiB
Groff
LAMMPS (22 Jan 2008)
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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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2 by 2 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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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.gayberne tag type x y z quatw quati quatj quatk
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#dump 1 all custom 100 dump.resquared # tag 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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# equilibrate to shrink box around dilute system
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run 2000
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Memory usage per processor = 2.55985 Mbytes
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Step rot E_pair TotEng Press Volume
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0 2.1564825 0 2.391 0.04782 20000
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100 1.838411 0 2.0383382 0.039613219 20582.404
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200 2.1840926 0 2.4216127 0.046586295 20792.49
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300 1.9277991 0 2.1374472 0.045558261 18766.715
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400 2.1320898 -0.00053003398 2.3634243 0.067260787 14046.57
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500 2.0125529 -0.044948035 2.1687617 0.10245426 8750.3467
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600 2.0786425 -0.23406014 1.9442479 0.22613511 4851.3617
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700 2.2133435 -0.69014988 1.5954372 0.54309778 2612.3736
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800 1.9098353 -1.4850103 0.51347537 1.3704181 1483.4256
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900 2.1260352 -2.8142501 -0.59067406 3.1656374 962.6457
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1000 1.6045695 -4.3144152 -2.6174061 2.546312 768.15096
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1100 1.8583682 -4.7215526 -2.7550345 2.2351608 721.1814
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1200 2.0033979 -4.4224318 -2.3394492 1.497766 762.68534
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1300 1.9444498 -3.9403965 -1.8821931 0.71183994 853.44376
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1400 2.0389741 -3.5330024 -1.3903083 0.56027235 953.42519
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1500 1.9557022 -3.3648518 -1.315844 0.5652338 1045.7045
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1600 2.0224945 -3.2441781 -1.0982355 0.54437381 1120.6403
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1700 2.0299156 -3.0845458 -0.92406001 0.48408419 1184.9462
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1800 2.0251982 -2.9795387 -0.83247158 0.52149705 1215.081
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1900 2.0206629 -3.159343 -1.0374344 0.72829366 1196.1151
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2000 1.9665091 -3.2421939 -1.2158181 0.66817261 1162.3788
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Loop time of 1.46444 on 4 procs for 2000 steps with 400 atoms
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Pair time (%) = 0.262376 (17.9165)
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Neigh time (%) = 0.00438559 (0.299471)
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Comm time (%) = 0.695195 (47.4716)
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Outpt time (%) = 0.0550858 (3.76155)
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Other time (%) = 0.447401 (30.5509)
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Nlocal: 100 ave 114 max 89 min
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Histogram: 1 0 0 1 1 0 0 0 0 1
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Nghost: 143.75 ave 150 max 134 min
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Histogram: 1 0 0 0 1 0 0 0 0 2
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Neighs: 724.75 ave 888 max 603 min
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Histogram: 1 0 0 2 0 0 0 0 0 1
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Total # of neighbors = 2899
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Ave neighs/atom = 7.2475
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Neighbor list builds = 116
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Dangerous builds = 66
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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 = 2.56108 Mbytes
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Step rot E_pair TotEng Press Volume
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2000 1.9665091 -3.2421939 -1.2158181 0.66817261 1162.3788
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2100 1.8708938 -3.1339766 -1.2087845 0.65485904 1162.3788
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2200 1.9126692 -3.1751559 -1.1398886 0.64965265 1162.3788
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2300 1.8486668 -3.1067986 -1.1627689 0.79928388 1162.3788
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2400 1.9064384 -3.172758 -1.1529331 0.65253881 1162.3788
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2500 1.9271407 -3.1967644 -1.170919 0.69672795 1162.3788
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2600 1.9128672 -3.1780573 -1.173728 0.49255026 1162.3788
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2700 1.8577651 -3.118316 -1.1469407 0.69794398 1162.3788
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2800 1.896808 -3.1635198 -1.1706185 0.72233802 1162.3788
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2900 1.9244369 -3.1937775 -1.2164447 0.71557304 1162.3788
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3000 1.9743523 -3.2520956 -1.1675977 0.97482809 1162.3788
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3100 1.996246 -3.2749273 -1.194868 0.74170535 1162.3788
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3200 1.9705094 -3.2447603 -1.1997475 0.8278483 1162.3788
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3300 2.0273054 -3.3108123 -1.1389432 0.92136684 1162.3788
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3400 1.8906596 -3.1579072 -1.1949426 0.76619179 1162.3788
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3500 1.9983053 -3.2795554 -1.1695681 0.60352395 1162.3788
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3600 1.9635271 -3.2409899 -1.2167445 0.4863415 1162.3788
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3700 1.9144359 -3.1843815 -1.2155475 0.42825617 1162.3788
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3800 1.9125088 -3.1825738 -1.2078829 0.58850208 1162.3788
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3900 1.9607643 -3.2375105 -1.2043099 0.50399343 1162.3788
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4000 1.9199974 -3.1924774 -1.1937016 1.0992901 1162.3788
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Loop time of 1.30653 on 4 procs for 2000 steps with 400 atoms
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Pair time (%) = 0.327121 (25.0374)
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Neigh time (%) = 0.00245857 (0.188176)
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Comm time (%) = 0.719629 (55.0794)
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Outpt time (%) = 0.0561987 (4.30137)
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Other time (%) = 0.201123 (15.3937)
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Nlocal: 100 ave 112 max 86 min
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Histogram: 1 0 1 0 0 0 0 0 1 1
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Nghost: 152.5 ave 161 max 131 min
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Histogram: 1 0 0 0 0 0 0 0 0 3
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Neighs: 740.5 ave 888 max 623 min
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Histogram: 2 0 0 0 0 0 0 1 0 1
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Total # of neighbors = 2962
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Ave neighs/atom = 7.405
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Neighbor list builds = 46
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Dangerous builds = 0
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