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lammps/examples/dipole/log.5Oct16.dipole.g++.1
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log.5Oct16.dipole.g++.1
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LAMMPS (5 Oct 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)
1 by 1 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 = 4.47689 Mbytes
Step Temp E_pair c_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 0.42110221 -2.8019062 0.19532181 -2.3829095 0.18067141
2000 0.39019964 -2.7914873 0.2240704 -2.4032387 -0.40914108
2500 0.40258219 -2.8140936 0.24274448 -2.4135243 -0.33941924
3000 0.41800133 -2.8282056 0.24466746 -2.4122942 -0.090527465
3500 0.40116089 -2.7573067 0.18791549 -2.3581517 -0.10988473
4000 0.44069383 -2.8320262 0.23306586 -2.3935358 -0.16090586
4500 0.39984934 -2.7780055 0.2316558 -2.3801554 -0.060493508
5000 0.38478499 -2.7506484 0.22192236 -2.3677873 -0.20522733
5500 0.41563657 -2.7772758 0.21967501 -2.3637174 -0.21224098
6000 0.4784307 -2.8050644 0.19178566 -2.3290259 -0.084370417
6500 0.45915752 -2.8043874 0.21761744 -2.3475257 0.044744498
7000 0.45492064 -2.7795535 0.20340455 -2.3269074 -0.027924625
7500 0.41266295 -2.7515872 0.22903767 -2.3409876 -0.43730101
8000 0.41905675 -2.7281536 0.19413869 -2.3111921 -0.020762772
8500 0.42951176 -2.7616497 0.22863785 -2.3342855 -0.18867239
9000 0.42532413 -2.748856 0.21378021 -2.3256584 0.015079949
9500 0.42237159 -2.7266142 0.20255034 -2.3063545 -0.15538561
10000 0.40758268 -2.778401 0.2746675 -2.3728562 -0.20811978
Loop time of 1.05484 on 1 procs for 10000 steps with 200 atoms
Performance: 4095400.088 tau/day, 9480.093 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.88325 | 0.88325 | 0.88325 | 0.0 | 83.73
Neigh | 0.038596 | 0.038596 | 0.038596 | 0.0 | 3.66
Comm | 0.034257 | 0.034257 | 0.034257 | 0.0 | 3.25
Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01
Modify | 0.083041 | 0.083041 | 0.083041 | 0.0 | 7.87
Other | | 0.01556 | | | 1.48
Nlocal: 200 ave 200 max 200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 162 ave 162 max 162 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1625 ave 1625 max 1625 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1625
Ave neighs/atom = 8.125
Neighbor list builds = 673
Dangerous builds = 0
Total wall time: 0:00:01
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