forked from lijiext/lammps
94 lines
3.3 KiB
Groff
94 lines
3.3 KiB
Groff
LAMMPS (30 Apr 2015)
|
|
# Point dipoles in a 2d box
|
|
|
|
units lj
|
|
atom_style hybrid sphere 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)
|
|
2 by 2 by 1 MPI processor grid
|
|
create_atoms 1 box
|
|
Created 200 atoms
|
|
|
|
# need both mass settings due to hybrid atom style
|
|
|
|
mass 1 1.0
|
|
set group all mass 1.0
|
|
200 settings made for mass
|
|
set group all dipole/random 98934 0.75
|
|
200 settings made for dipole/random
|
|
|
|
velocity all create 0.0 87287 mom no
|
|
|
|
pair_style lj/cut/dipole/cut 2.5
|
|
pair_coeff * * 1.0 1.0
|
|
|
|
neighbor 0.3 bin
|
|
neigh_modify delay 0
|
|
|
|
fix 1 all nve/sphere update dipole
|
|
fix 2 all enforce2d
|
|
|
|
timestep 0.005
|
|
|
|
compute erot all erotate/sphere
|
|
thermo_style custom step temp epair c_erot etotal press
|
|
thermo 500
|
|
|
|
#dump 1 all custom 500 dump.dipole id type x y z mux muy
|
|
|
|
#dump 1 all image 250 image.*.jpg mux type # zoom 1.6 adiam 1.2
|
|
#dump_modify 1 pad 5
|
|
|
|
run 10000
|
|
Neighbor list info ...
|
|
1 neighbor list requests
|
|
update every 1 steps, delay 0 steps, check yes
|
|
master list distance cutoff = 2.8
|
|
Memory usage per processor = 4.47621 Mbytes
|
|
Step Temp E_pair erot TotEng Press
|
|
0 0 -2.1909822 0 -2.1909822 -2.5750971
|
|
500 0.39335419 -2.7940623 0.20683255 -2.4026749 -0.24768899
|
|
1000 0.45259485 -2.8743423 0.22311811 -2.4240104 -0.14864606
|
|
1500 0.4211022 -2.8019061 0.19532181 -2.3829095 0.18067144
|
|
2000 0.39019893 -2.7914865 0.22407024 -2.4032385 -0.4091294
|
|
2500 0.40223098 -2.8137328 0.24270568 -2.4135129 -0.33712682
|
|
3000 0.43134251 -2.8297507 0.23156863 -2.4005649 -0.03874002
|
|
3500 0.4371177 -2.7992742 0.20071043 -2.3643421 -0.1177505
|
|
4000 0.40172237 -2.783663 0.22854198 -2.3839493 -0.016498497
|
|
4500 0.43131902 -2.8033297 0.22274751 -2.3741673 0.042304219
|
|
5000 0.43199785 -2.8317062 0.25487137 -2.4018684 -0.13863416
|
|
5500 0.45130496 -2.8225328 0.23220183 -2.3734843 0.11468611
|
|
6000 0.45365193 -2.8417511 0.24954005 -2.3903675 -0.12276716
|
|
6500 0.46129146 -2.8010207 0.21880638 -2.3420357 -0.13052608
|
|
7000 0.41700962 -2.7768891 0.25189185 -2.3619645 -0.41894812
|
|
7500 0.4156575 -2.7287605 0.21704468 -2.3151813 0.022065042
|
|
8000 0.43032108 -2.7802305 0.2541409 -2.352061 0.018040465
|
|
8500 0.47855371 -2.7877194 0.2130575 -2.3115585 -0.10958707
|
|
9000 0.42318631 -2.7600929 0.25229644 -2.3390225 0.36820391
|
|
9500 0.42857449 -2.6958592 0.18686752 -2.2694276 0.15379721
|
|
10000 0.43323126 -2.71981 0.22185737 -2.2887449 0.038354509
|
|
Loop time of 0.491035 on 4 procs for 10000 steps with 200 atoms
|
|
|
|
Pair time (%) = 0.235746 (48.01)
|
|
Neigh time (%) = 0.0101658 (2.07028)
|
|
Comm time (%) = 0.180074 (36.6722)
|
|
Outpt time (%) = 0.000445962 (0.0908208)
|
|
Other time (%) = 0.0646036 (13.1566)
|
|
|
|
Nlocal: 50 ave 53 max 41 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
|
Nghost: 89.75 ave 94 max 83 min
|
|
Histogram: 1 0 0 0 0 0 1 0 1 1
|
|
Neighs: 411.25 ave 459 max 307 min
|
|
Histogram: 1 0 0 0 0 0 0 0 2 1
|
|
|
|
Total # of neighbors = 1645
|
|
Ave neighs/atom = 8.225
|
|
Neighbor list builds = 685
|
|
Dangerous builds = 0
|