Homec4science
Diffusion lammps (lammm-devel) Browse

lammps/examples/ellipse/log.ellipse.5Oct07.linux.4
133fbb4d9259lammm-devel

Last Change
Raw File

log.ellipse.5Oct07.linux.4
View Options

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)
2 by 2 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 = 2.21653 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 0.71137235 1048.0854
1700 2.1047833 -3.4408214 -1.2233404 0.68547035 1090.6363
1800 1.9209703 -3.4235716 -1.425094 0.66306973 1116.0986
1900 2.0782358 -3.4434636 -1.2999903 0.85753294 1123.1083
2000 1.913813 -3.4337877 -1.4476809 0.7652196 1122.0104
Loop time of 1.47109 on 4 procs for 2000 steps with 400 atoms
Pair time (%) = 0.268236 (18.2338)
Neigh time (%) = 0.00441265 (0.299958)
Comm time (%) = 0.695434 (47.2734)
Outpt time (%) = 0.0549261 (3.7337)
Other time (%) = 0.448082 (30.4592)
Nlocal: 100 ave 108 max 82 min
Histogram: 1 0 0 0 0 0 0 0 1 2
Nghost: 146.25 ave 154 max 139 min
Histogram: 1 0 0 0 1 1 0 0 0 1
Neighs: 745.5 ave 843 max 560 min
Histogram: 1 0 0 0 0 0 0 0 2 1
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 = 2.21749 Mbytes
Step rot E_pair TotEng Press Volume
2000 1.913813 -3.4337877 -1.4476809 0.7652196 1122.0104
2100 1.9392734 -3.4624792 -1.4465536 0.55728527 1122.0104
2200 1.9484372 -3.4756538 -1.430078 0.85520698 1122.0104
2300 1.9932147 -3.5292311 -1.4614196 1.0101481 1122.0104
2400 1.9870766 -3.5233342 -1.4623482 0.84050897 1122.0104
2500 2.0089076 -3.5472127 -1.4365562 0.62243991 1122.0104
2600 1.9248404 -3.4545027 -1.4277817 0.62903775 1122.0104
2700 1.9676964 -3.5014778 -1.4163444 0.93454271 1122.0104
2800 1.9634123 -3.4965184 -1.4437805 0.6042572 1122.0104
2900 1.8942778 -3.4182826 -1.4610692 0.96320768 1122.0104
3000 1.9508272 -3.4765008 -1.4870311 0.66384122 1122.0104
3100 1.9693971 -3.4977959 -1.4314692 0.51799815 1122.0104
3200 1.9061859 -3.4235391 -1.4320175 0.21930105 1122.0104
3300 1.8507455 -3.3642208 -1.4253415 0.68947825 1122.0104
3400 1.8475658 -3.3622885 -1.4300297 0.51439111 1122.0104
3500 1.8686479 -3.3851861 -1.4239649 0.65619019 1122.0104
3600 1.9045242 -3.4225094 -1.4283796 0.3990323 1122.0104
3700 1.8508053 -3.3647144 -1.4275746 0.63320963 1122.0104
3800 1.8686968 -3.3861007 -1.450784 0.53652248 1122.0104
3900 1.9279105 -3.4508746 -1.4489514 0.41331452 1122.0104
4000 1.8881881 -3.4077594 -1.4471586 0.48356986 1122.0104
Loop time of 1.25137 on 4 procs for 2000 steps with 400 atoms
Pair time (%) = 0.335973 (26.8483)
Neigh time (%) = 0.00260264 (0.207982)
Comm time (%) = 0.674996 (53.9404)
Outpt time (%) = 0.055564 (4.44024)
Other time (%) = 0.182239 (14.5631)
Nlocal: 100 ave 115 max 76 min
Histogram: 1 0 0 0 0 1 0 0 0 2
Nghost: 142.5 ave 157 max 133 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Neighs: 736.75 ave 891 max 512 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Total # of neighbors = 2947
Ave neighs/atom = 7.3675
Neighbor list builds = 47
Dangerous builds = 0
c4science · Help