forked from lijiext/lammps
84 lines
2.9 KiB
Groff
84 lines
2.9 KiB
Groff
|
LAMMPS (5 Oct 2007)
|
||
|
|
# Point dipoles in a 2d box
|
||
|
|
|
||
|
|
units lj
|
||
|
|
atom_style dipole
|
||
|
|
dimension 2
|
||
|
|
|
||
|
|
lattice sq2 0.7
|
||
|
|
Lattice spacing in x,y,z = 1.69031 1.69031 1.69031
|
||
|
|
region box block 0 10 0 10 -0.5 0.5
|
||
|
|
create_box 1 box
|
||
|
|
Created orthogonal box = (0 0 -0.845154) to (16.9031 16.9031 0.845154)
|
||
|
|
1 by 1 by 1 processor grid
|
||
|
|
create_atoms 1 box
|
||
|
|
Created 200 atoms
|
||
|
|
|
||
|
|
mass 1 1.0
|
||
|
|
shape 1 1 1 1
|
||
|
|
dipole 1 0.75
|
||
|
|
set group all dipole/random 98934
|
||
|
|
200 settings made for dipole/random
|
||
|
|
|
||
|
|
velocity all create 0.0 87287 mom no
|
||
|
|
|
||
|
|
pair_style dipole/cut 2.5
|
||
|
|
pair_coeff * * 1.0 1.0
|
||
|
|
|
||
|
|
neighbor 0.3 bin
|
||
|
|
neigh_modify delay 0
|
||
|
|
|
||
|
|
fix 1 all nve/dipole
|
||
|
|
fix 2 all enforce2d
|
||
|
|
|
||
|
|
timestep 0.005
|
||
|
|
|
||
|
|
thermo_style dipole
|
||
|
|
thermo 500
|
||
|
|
|
||
|
|
dump 1 all custom 200 dump.dipole tag type x y z mux muy muz
|
||
|
|
|
||
|
|
run 10000
|
||
|
|
Memory usage per processor = 2.21843 Mbytes
|
||
|
|
Step Temp E_pair RotKEdip TotEng Press
|
||
|
|
0 0 -2.0679113 0 -2.0679113 -2.4458727
|
||
|
|
500 0.42039344 -2.7551929 0.33950039 -2.3379524 -0.48061665
|
||
|
|
1000 0.50878493 -2.8017526 0.2992614 -2.2967836 -0.25867639
|
||
|
|
1500 0.45960022 -2.731054 0.29336803 -2.2749008 -0.3217902
|
||
|
|
2000 0.47360371 -2.7448661 0.30109673 -2.2748144 -0.17210696
|
||
|
|
2500 0.43952731 -2.7384146 0.34668044 -2.3021838 -0.14535227
|
||
|
|
3000 0.44681328 -2.6900838 0.28230561 -2.2466216 0.028960568
|
||
|
|
3500 0.44164432 -2.682762 0.29393492 -2.24443 -0.086391667
|
||
|
|
4000 0.43473683 -2.6527122 0.28661015 -2.2212359 -0.1442652
|
||
|
|
4500 0.49830922 -2.7130246 0.30417375 -2.2184527 -0.33252984
|
||
|
|
5000 0.4291924 -2.6327366 0.30445704 -2.2067631 0.0094153336
|
||
|
|
5500 0.47253861 -2.6407347 0.28070667 -2.1717401 -0.11294241
|
||
|
|
6000 0.49891161 -2.6703629 0.2910773 -2.1751932 -0.19821171
|
||
|
|
6500 0.44239448 -2.6245046 0.31253707 -2.1854281 -0.16695927
|
||
|
|
7000 0.46006065 -2.6151747 0.29179326 -2.1585645 -0.20586591
|
||
|
|
7500 0.47412963 -2.6442765 0.32577795 -2.1737028 -0.13433091
|
||
|
|
8000 0.50423853 -2.6610862 0.32029422 -2.1606294 0.0065949141
|
||
|
|
8500 0.46857735 -2.6307076 0.34607831 -2.1656446 0.23211978
|
||
|
|
9000 0.52144103 -2.6737851 0.3505511 -2.1562548 0.031940389
|
||
|
|
9500 0.47950461 -2.5753139 0.28829996 -2.0994056 0.26534927
|
||
|
|
10000 0.50036467 -2.6110384 0.3142901 -2.1144264 0.37467431
|
||
|
|
Loop time of 1.88366 on 1 procs for 10000 steps with 200 atoms
|
||
|
|
|
||
|
|
Pair time (%) = 1.46669 (77.8639)
|
||
|
|
Neigh time (%) = 0.0512874 (2.72276)
|
||
|
|
Comm time (%) = 0.076247 (4.04781)
|
||
|
|
Outpt time (%) = 0.0315452 (1.67468)
|
||
|
|
Other time (%) = 0.257888 (13.6908)
|
||
|
|
|
||
|
|
Nlocal: 200 ave 200 max 200 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||
|
|
Nghost: 145 ave 145 max 145 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||
|
|
Neighs: 1622 ave 1622 max 1622 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||
|
|
|
||
|
|
Total # of neighbors = 1622
|
||
|
|
Ave neighs/atom = 8.11
|
||
|
|
Neighbor list builds = 715
|
||
|
|
Dangerous builds = 0
|