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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# 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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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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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 = 2.5914 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 2.1319531 -2.8942919e-05 2.363774 0.067309702 14046.61
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500 2.0159993 0.025003198 2.192142 0.12365516 8758.5309
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600 2.0502951 0.082711121 2.1869989 0.2914997 4953.8346
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700 2.1346857 0.19349894 2.4259271 0.83641851 2850.8843
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800 1.7500542 0.31713085 2.1311843 1.7957167 1886.6112
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900 1.7954476 0.2020433 2.0534119 1.5200892 1555.0105
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1000 1.9617502 0.11559302 2.1882642 1.2192863 1547.216
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1100 2.029642 0.11732822 2.28763 1.0329822 1776.5022
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1200 1.932547 0.055745664 2.0771327 0.56592224 2220.4328
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1300 2.1273555 0.022049267 2.2406619 0.39671812 2776.2006
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1400 1.9348031 0.041576451 2.0680195 0.34763372 3284.7889
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1500 2.145937 0.05819306 2.2958826 0.39414678 3503.5721
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1600 1.925752 0.13306059 2.1690861 0.54488654 3303.1224
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1700 2.1312499 0.14010948 2.3616269 0.69736084 2818.368
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1800 1.9625036 0.1767238 2.2308375 0.96298372 2310.965
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1900 1.9411448 0.23022702 2.301414 1.3620231 1895.482
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2000 1.989287 0.23799274 2.3113674 1.6330055 1665.9849
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Loop time of 2.25316 on 1 procs for 2000 steps with 400 atoms
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Pair time (%) = 1.93077 (85.6918)
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Neigh time (%) = 0.0138793 (0.615992)
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Comm time (%) = 0.0163372 (0.725077)
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Outpt time (%) = 0.0341411 (1.51525)
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Other time (%) = 0.258029 (11.4518)
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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: 208 ave 208 max 208 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 1896 ave 1896 max 1896 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1896
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Ave neighs/atom = 4.74
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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 = 2.5924 Mbytes
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Step rot E_pair TotEng Press Volume
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2000 1.989287 0.23799274 2.3113674 1.6330055 1665.9849
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2100 2.0653748 0.15379429 2.3138055 1.2692328 1665.9849
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2200 2.0296751 0.19333047 2.3431266 1.4194185 1665.9849
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2300 2.031445 0.19134884 2.3346008 1.4455022 1665.9849
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2400 2.0416873 0.17998527 2.3055585 1.3819478 1665.9849
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2500 1.9732771 0.25585123 2.3498283 1.7058898 1665.9849
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2600 2.0186547 0.2054707 2.2994266 1.5413429 1665.9849
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2700 2.0300352 0.19285781 2.2682949 1.384344 1665.9849
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2800 2.0258032 0.1974685 2.3003298 1.4218564 1665.9849
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2900 2.0506397 0.16996513 2.3131175 1.3967849 1665.9849
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3000 1.9768248 0.251823 2.3267822 1.6698709 1665.9849
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3100 2.0005064 0.22563045 2.2868834 1.540767 1665.9849
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3200 2.0309162 0.19193638 2.3082578 1.4597896 1665.9849
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3300 2.0483286 0.17251967 2.3200717 1.3676295 1665.9849
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3400 2.0019218 0.22424333 2.3467104 1.6024582 1665.9849
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3500 2.0060182 0.21959616 2.3235298 1.582482 1665.9849
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3600 2.0000757 0.22586393 2.3411772 1.5632004 1665.9849
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3700 2.0293619 0.1936261 2.3426439 1.4262837 1665.9849
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3800 2.0256136 0.19784063 2.3112499 1.5090404 1665.9849
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3900 2.0554399 0.16475477 2.3129868 1.281966 1665.9849
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4000 2.0845029 0.13253315 2.3282445 1.2142775 1665.9849
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Loop time of 4.02238 on 1 procs for 2000 steps with 400 atoms
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Pair time (%) = 3.74757 (93.1678)
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Neigh time (%) = 0.00655437 (0.162947)
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Comm time (%) = 0.0214994 (0.534494)
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Outpt time (%) = 0.0341754 (0.849631)
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Other time (%) = 0.212587 (5.2851)
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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: 206 ave 206 max 206 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 1869 ave 1869 max 1869 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1869
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Ave neighs/atom = 4.6725
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Neighbor list builds = 50
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Dangerous builds = 0
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