forked from lijiext/lammps
148 lines
5.8 KiB
Groff
148 lines
5.8 KiB
Groff
LAMMPS (9 Jan 2009)
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# RESquared 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.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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# 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 2.2718861 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 2.1709476 -2.7650868e-05 2.2876084 0.066840176 13689.499
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500 1.9974207 0.016918546 2.0563673 0.11517079 8482.9842
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600 2.0623605 0.078682156 2.0822655 0.2882877 4776.2504
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700 2.110577 0.19687352 2.3261907 0.85200625 2756.4677
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800 1.7458278 0.29268299 1.9788694 1.629108 1832.8121
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900 1.7925286 0.2406461 2.0272778 1.7295734 1516.7707
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1000 1.8280565 0.16642416 1.9844287 1.431503 1517.365
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1100 2.1579097 0.10561885 2.2607523 0.98798133 1744.9685
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1200 1.7966192 0.057740166 1.8308675 0.54361557 2182.8329
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1300 2.2982919 0.036420252 2.3349773 0.45727558 2731.1191
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1400 1.766633 0.038034214 1.7891558 0.32935291 3230.8068
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1500 2.3052769 0.08089522 2.3763972 0.45778471 3432.038
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1600 1.8587716 0.067481187 1.9188742 0.39446029 3276.3409
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1700 2.1802595 0.13974472 2.3397684 0.70931895 2829.789
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1800 1.9313351 0.14233089 2.0646735 0.83838184 2321.0971
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1900 2.0664832 0.16461014 2.1858936 1.1676882 1900.719
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2000 1.9340159 0.16879369 2.1186931 1.3526231 1658.4096
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Loop time of 1.69773 on 4 procs for 2000 steps with 400 atoms
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Pair time (%) = 0.532507 (31.3659)
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Neigh time (%) = 0.00468779 (0.276121)
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Comm time (%) = 0.695352 (40.9578)
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Outpt time (%) = 0.0554838 (3.26812)
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Other time (%) = 0.409698 (24.1321)
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Nlocal: 100 ave 109 max 96 min
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Histogram: 2 0 1 0 0 0 0 0 0 1
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Nghost: 115.75 ave 120 max 108 min
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Histogram: 1 0 0 0 0 0 1 0 0 2
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Neighs: 473.5 ave 500 max 456 min
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Histogram: 1 0 1 1 0 0 0 0 0 1
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Total # of neighbors = 1894
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Ave neighs/atom = 4.735
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Neighbor list builds = 152
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Dangerous builds = 77
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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 = 2.56081 Mbytes
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Step rot E_pair TotEng Press Volume
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2000 1.9340159 0.16879369 2.1186931 1.3526231 1658.4096
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2100 1.9499859 0.15215993 2.1113673 1.1823056 1658.4096
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2200 1.947135 0.15513969 2.1194838 1.2327003 1658.4096
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2300 1.9248051 0.17868446 2.099053 1.3075669 1658.4096
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2400 1.9130129 0.1909732 2.1178764 1.360918 1658.4096
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2500 1.923006 0.18047305 2.0814946 1.300819 1658.4096
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2600 1.9861146 0.11411525 2.0953259 1.0398086 1658.4096
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2700 1.9100096 0.1941301 2.0711987 1.3442038 1658.4096
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2800 1.9229156 0.18068071 2.0604436 1.3326934 1658.4096
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2900 1.9390667 0.16374526 2.0849791 1.264863 1658.4096
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3000 1.8823323 0.22349202 2.0853271 1.5182105 1658.4096
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3100 1.904216 0.20028062 2.0777595 1.3868713 1658.4096
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3200 1.9189113 0.18492973 2.069413 1.3303666 1658.4096
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3300 1.8823024 0.22351453 2.0549802 1.5696981 1658.4096
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3400 1.9062108 0.19834587 2.0909013 1.4527658 1658.4096
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3500 1.950301 0.15174858 2.0880306 1.2382539 1658.4096
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3600 1.97859 0.12200255 2.1051588 1.0976003 1658.4096
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3700 1.8929675 0.21215481 2.0740516 1.427063 1658.4096
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3800 1.9312623 0.17171449 2.0694637 1.304825 1658.4096
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3900 1.9552606 0.146555 2.09034 1.2083135 1658.4096
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4000 1.9147069 0.18935294 2.1044877 1.3672842 1658.4096
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Loop time of 1.93744 on 4 procs for 2000 steps with 400 atoms
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Pair time (%) = 1.01079 (52.1716)
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Neigh time (%) = 0.00211781 (0.10931)
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Comm time (%) = 0.689965 (35.6123)
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Outpt time (%) = 0.0564286 (2.91254)
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Other time (%) = 0.178134 (9.19432)
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Nlocal: 100 ave 104 max 95 min
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Histogram: 1 0 0 1 0 0 0 0 1 1
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Nghost: 117 ave 121 max 110 min
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Histogram: 1 0 0 0 0 0 1 0 0 2
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Neighs: 471.25 ave 509 max 428 min
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Histogram: 1 0 1 0 0 0 0 0 1 1
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Total # of neighbors = 1885
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Ave neighs/atom = 4.7125
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Neighbor list builds = 46
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Dangerous builds = 0
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