142 lines
5.6 KiB
Groff
142 lines
5.6 KiB
Groff
LAMMPS (5 Oct 2007)
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# 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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38 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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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 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 = 2.21653 Mbytes
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Step rot E_pair TotEng Press Volume
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0 2.1910653 0 2.391 0.04782 20000
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100 1.8095627 0 1.9746853 0.038390446 20574.757
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200 2.2122326 0 2.4140988 0.046564771 20737.556
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300 1.9063379 -1.214926e-05 2.0802791 0.044571535 18668.848
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400 2.14459 -0.00065227227 2.3396287 0.067112127 13932.123
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500 1.9839619 -0.027216549 2.1106955 0.097030863 8670.8439
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600 2.1813245 -0.22525728 1.9958423 0.22257746 4767.8119
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700 2.1573483 -0.58326488 1.5801843 0.84713222 2584.519
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800 1.597355 -1.396491 0.18782136 0.97433767 1507.2721
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900 2.437693 -2.7450948 -0.224847 2.3554255 974.53876
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1000 1.4397708 -4.3642585 -2.8750355 2.3391635 758.96341
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1100 2.0019719 -5.0196156 -2.9228438 3.4499334 690.43198
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1200 1.8533049 -4.6254312 -2.676135 0.32615846 747.72266
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1300 2.1345511 -4.0901956 -1.8707205 1.2073927 822.89299
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1400 1.8835579 -3.7674375 -1.7862324 0.15959829 916.22676
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1500 2.1664981 -3.601865 -1.3511416 0.43163361 988.61927
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1600 1.8804439 -3.403727 -1.4501073 0.71137235 1048.0854
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1700 2.1047833 -3.4408214 -1.2233404 0.68547035 1090.6363
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1800 1.9209703 -3.4235716 -1.425094 0.66306973 1116.0986
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1900 2.0782358 -3.4434636 -1.2999903 0.85753294 1123.1083
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2000 1.913813 -3.4337877 -1.4476809 0.7652196 1122.0104
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Loop time of 1.47109 on 4 procs for 2000 steps with 400 atoms
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Pair time (%) = 0.268236 (18.2338)
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Neigh time (%) = 0.00441265 (0.299958)
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Comm time (%) = 0.695434 (47.2734)
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Outpt time (%) = 0.0549261 (3.7337)
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Other time (%) = 0.448082 (30.4592)
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Nlocal: 100 ave 108 max 82 min
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Histogram: 1 0 0 0 0 0 0 0 1 2
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Nghost: 146.25 ave 154 max 139 min
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Histogram: 1 0 0 0 1 1 0 0 0 1
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Neighs: 745.5 ave 843 max 560 min
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Histogram: 1 0 0 0 0 0 0 0 2 1
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Total # of neighbors = 2982
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Ave neighs/atom = 7.455
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Neighbor list builds = 117
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Dangerous builds = 68
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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 = 2.21749 Mbytes
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Step rot E_pair TotEng Press Volume
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2000 1.913813 -3.4337877 -1.4476809 0.7652196 1122.0104
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2100 1.9392734 -3.4624792 -1.4465536 0.55728527 1122.0104
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2200 1.9484372 -3.4756538 -1.430078 0.85520698 1122.0104
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2300 1.9932147 -3.5292311 -1.4614196 1.0101481 1122.0104
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2400 1.9870766 -3.5233342 -1.4623482 0.84050897 1122.0104
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2500 2.0089076 -3.5472127 -1.4365562 0.62243991 1122.0104
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2600 1.9248404 -3.4545027 -1.4277817 0.62903775 1122.0104
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2700 1.9676964 -3.5014778 -1.4163444 0.93454271 1122.0104
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2800 1.9634123 -3.4965184 -1.4437805 0.6042572 1122.0104
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2900 1.8942778 -3.4182826 -1.4610692 0.96320768 1122.0104
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3000 1.9508272 -3.4765008 -1.4870311 0.66384122 1122.0104
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3100 1.9693971 -3.4977959 -1.4314692 0.51799815 1122.0104
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3200 1.9061859 -3.4235391 -1.4320175 0.21930105 1122.0104
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3300 1.8507455 -3.3642208 -1.4253415 0.68947825 1122.0104
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3400 1.8475658 -3.3622885 -1.4300297 0.51439111 1122.0104
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3500 1.8686479 -3.3851861 -1.4239649 0.65619019 1122.0104
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3600 1.9045242 -3.4225094 -1.4283796 0.3990323 1122.0104
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3700 1.8508053 -3.3647144 -1.4275746 0.63320963 1122.0104
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3800 1.8686968 -3.3861007 -1.450784 0.53652248 1122.0104
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3900 1.9279105 -3.4508746 -1.4489514 0.41331452 1122.0104
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4000 1.8881881 -3.4077594 -1.4471586 0.48356986 1122.0104
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Loop time of 1.25137 on 4 procs for 2000 steps with 400 atoms
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Pair time (%) = 0.335973 (26.8483)
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Neigh time (%) = 0.00260264 (0.207982)
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Comm time (%) = 0.674996 (53.9404)
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Outpt time (%) = 0.055564 (4.44024)
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Other time (%) = 0.182239 (14.5631)
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Nlocal: 100 ave 115 max 76 min
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Histogram: 1 0 0 0 0 1 0 0 0 2
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Nghost: 142.5 ave 157 max 133 min
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Histogram: 2 0 0 0 0 1 0 0 0 1
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Neighs: 736.75 ave 891 max 512 min
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Histogram: 1 0 0 0 1 0 0 0 0 2
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Total # of neighbors = 2947
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Ave neighs/atom = 7.3675
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Neighbor list builds = 47
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Dangerous builds = 0
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