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lammps/examples/ellipse/log.gayberne.5Oct07.linux.1
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LAMMPS (5 Oct 2007)
# Ellipsoids in LJ background fluid
units lj
atom_style ellipsoid
dimension 2
lattice sq 0.02
Lattice spacing in x,y,z = 7.07107 7.07107 7.07107
region box block 0 20 0 20 -0.5 0.5
create_box 2 box
Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553)
1 by 1 by 1 processor grid
create_atoms 1 box
Created 400 atoms
set group all type/fraction 2 0.1 95392
38 settings made for type/fraction
set group all quat/random 18238
400 settings made for quat/random
mass 1 1.0
mass 2 1.5
shape 1 1 1 1
shape 2 3 1 1
compute rot all temp/asphere
velocity all create 2.4 87287 loop geom
pair_style gayberne 1.0 3.0 1.0 4.0
pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5
pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0
pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0
neighbor 0.8 bin
thermo_style custom step c_rot epair etotal press vol
thermo 100
timestep 0.002
dump 1 all custom 100 dump.ellipse tag type x y z quatw quati quatj quatk
fix 1 all npt/asphere 2.0 2.0 0.1 xyz 0.0 1.0 1.0
fix 2 all enforce2d
# equilibrate to shrink box around dilute system
run 2000
Memory usage per processor = 2.24808 Mbytes
Step rot E_pair TotEng Press Volume
0 2.1910653 0 2.391 0.04782 20000
100 1.8095627 0 1.9746853 0.038390446 20574.757
200 2.2122326 0 2.4140988 0.046564771 20737.556
300 1.9063379 -1.214926e-05 2.0802791 0.044571535 18668.848
400 2.14459 -0.00065227227 2.3396287 0.067112127 13932.123
500 1.9839619 -0.027216549 2.1106955 0.097030863 8670.8439
600 2.1813245 -0.22525728 1.9958423 0.22257746 4767.8119
700 2.1573483 -0.58326488 1.5801843 0.84713222 2584.519
800 1.597355 -1.396491 0.18782136 0.97433767 1507.2721
900 2.437693 -2.7450948 -0.224847 2.3554255 974.53876
1000 1.4397708 -4.3642585 -2.8750355 2.3391635 758.96341
1100 2.0019719 -5.0196156 -2.9228438 3.4499334 690.43198
1200 1.8533049 -4.6254312 -2.676135 0.32615846 747.72266
1300 2.1345511 -4.0901956 -1.8707205 1.2073927 822.89299
1400 1.8835579 -3.7674375 -1.7862324 0.15959829 916.22676
1500 2.1664981 -3.601865 -1.3511416 0.43163361 988.61927
1600 1.8804439 -3.403727 -1.4501073 0.71137234 1048.0854
1700 2.1047833 -3.4408214 -1.2233404 0.68547035 1090.6363
1800 1.9209703 -3.4235716 -1.425094 0.66306974 1116.0986
1900 2.0782358 -3.4434636 -1.2999904 0.85753296 1123.1083
2000 1.913813 -3.4337877 -1.4476809 0.76521957 1122.0104
Loop time of 1.34096 on 1 procs for 2000 steps with 400 atoms
Pair time (%) = 0.998966 (74.4963)
Neigh time (%) = 0.0142684 (1.06404)
Comm time (%) = 0.0232384 (1.73297)
Outpt time (%) = 0.0350761 (2.61574)
Other time (%) = 0.269413 (20.091)
Nlocal: 400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 289 ave 289 max 289 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2982 ave 2982 max 2982 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2982
Ave neighs/atom = 7.455
Neighbor list builds = 117
Dangerous builds = 68
# run dynamics on dense system
unfix 1
fix 1 all nve/asphere
run 2000
Memory usage per processor = 2.24907 Mbytes
Step rot E_pair TotEng Press Volume
2000 1.913813 -3.4337877 -1.4476809 0.76521957 1122.0104
2100 1.9392734 -3.4624792 -1.4465536 0.55728534 1122.0104
2200 1.9484372 -3.4756538 -1.4300779 0.85520705 1122.0104
2300 1.9932144 -3.5292307 -1.4614194 1.0101492 1122.0104
2400 1.9870773 -3.5233349 -1.4623489 0.84050703 1122.0104
2500 2.008909 -3.5472136 -1.4365552 0.62243452 1122.0104
2600 1.9248384 -3.4544998 -1.4277814 0.62904921 1122.0104
2700 1.9676982 -3.5014783 -1.4163428 0.93455061 1122.0104
2800 1.9634201 -3.4965253 -1.4437866 0.60426251 1122.0104
2900 1.8942982 -3.4183082 -1.4610915 0.96307431 1122.0104
3000 1.9507023 -3.4763696 -1.4868716 0.66418626 1122.0104
3100 1.9692369 -3.4976199 -1.4313664 0.52025108 1122.0104
3200 1.9061527 -3.4236291 -1.4320272 0.21933983 1122.0104
3300 1.8522206 -3.3654471 -1.4250894 0.68162268 1122.0104
3400 1.8435473 -3.3579876 -1.4294877 0.53218256 1122.0104
3500 1.8652812 -3.3822322 -1.4306304 0.64363163 1122.0104
3600 1.906713 -3.4263208 -1.4368148 0.34955899 1122.0104
3700 1.8921623 -3.4096991 -1.4272177 0.49670614 1122.0104
3800 1.8440869 -3.358654 -1.4404377 0.66324137 1122.0104
3900 1.8658234 -3.3813354 -1.4486617 0.65460693 1122.0104
4000 1.7952836 -3.3059557 -1.4696545 0.61997638 1122.0104
Loop time of 1.50554 on 1 procs for 2000 steps with 400 atoms
Pair time (%) = 1.22338 (81.2585)
Neigh time (%) = 0.0090003 (0.597811)
Comm time (%) = 0.0273209 (1.81468)
Outpt time (%) = 0.0354002 (2.35132)
Other time (%) = 0.210441 (13.9777)
Nlocal: 400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 252 ave 252 max 252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2979 ave 2979 max 2979 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2979
Ave neighs/atom = 7.4475
Neighbor list builds = 47
Dangerous builds = 0
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