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lammps/examples/dipole/log.15Feb16.dipole.g++.4
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LAMMPS (15 Feb 2016)
# 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
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 13 13 2
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 0.405458 on 4 procs for 10000 steps with 200 atoms
Performance: 10654618.438 tau/day, 24663.469 timesteps/s
99.3% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.17794 | 0.23423 | 0.25599 | 6.7 | 57.77
Neigh | 0.0083153 | 0.010322 | 0.011204 | 1.2 | 2.55
Comm | 0.086873 | 0.11001 | 0.17048 | 10.6 | 27.13
Output | 0.00028467 | 0.00030136 | 0.00034618 | 0.1 | 0.07
Modify | 0.021868 | 0.024962 | 0.026442 | 1.1 | 6.16
Other | | 0.02564 | | | 6.32
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
Total wall time: 0:00:00
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