forked from lijiext/lammps
105 lines
3.9 KiB
Groff
105 lines
3.9 KiB
Groff
LAMMPS (5 Oct 2016)
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# Point dipoles in a 2d box
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units lj
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atom_style hybrid sphere dipole
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dimension 2
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lattice sq2 0.7
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Lattice spacing in x,y,z = 1.69031 1.69031 1.69031
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region box block 0 10 0 10 -0.5 0.5
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create_box 1 box
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Created orthogonal box = (0 0 -0.845154) to (16.9031 16.9031 0.845154)
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2 by 2 by 1 MPI processor grid
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create_atoms 1 box
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Created 200 atoms
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# need both mass settings due to hybrid atom style
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mass 1 1.0
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set group all mass 1.0
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200 settings made for mass
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set group all dipole/random 98934 0.75
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200 settings made for dipole/random
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velocity all create 0.0 87287 mom no
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pair_style lj/cut/dipole/cut 2.5
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pair_coeff * * 1.0 1.0
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neighbor 0.3 bin
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neigh_modify delay 0
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fix 1 all nve/sphere update dipole
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fix 2 all enforce2d
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timestep 0.005
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compute erot all erotate/sphere
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thermo_style custom step temp epair c_erot etotal press
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thermo 500
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#dump 1 all custom 500 dump.dipole id type x y z mux muy
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#dump 1 all image 250 image.*.jpg mux type # zoom 1.6 adiam 1.2
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#dump_modify 1 pad 5
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run 10000
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Neighbor list info ...
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1 neighbor list requests
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update every 1 steps, delay 0 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 2.8
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ghost atom cutoff = 2.8
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binsize = 1.4 -> bins = 13 13 2
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Memory usage per processor = 4.47621 Mbytes
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Step Temp E_pair c_erot TotEng Press
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0 0 -2.1909822 0 -2.1909822 -2.5750971
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500 0.39335419 -2.7940623 0.20683255 -2.4026749 -0.24768899
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1000 0.45259485 -2.8743423 0.22311811 -2.4240104 -0.14864606
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1500 0.4211022 -2.8019061 0.19532181 -2.3829095 0.18067144
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2000 0.39019893 -2.7914865 0.22407024 -2.4032385 -0.4091294
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2500 0.40223098 -2.8137328 0.24270568 -2.4135129 -0.33712682
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3000 0.43134251 -2.8297507 0.23156863 -2.4005649 -0.03874002
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3500 0.4371177 -2.7992742 0.20071043 -2.3643421 -0.1177505
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4000 0.40172237 -2.783663 0.22854198 -2.3839493 -0.016498497
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4500 0.43131902 -2.8033297 0.22274751 -2.3741673 0.042304219
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5000 0.43199785 -2.8317062 0.25487137 -2.4018684 -0.13863416
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5500 0.45130496 -2.8225328 0.23220183 -2.3734843 0.11468611
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6000 0.45365193 -2.8417511 0.24954005 -2.3903675 -0.12276716
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6500 0.46129146 -2.8010207 0.21880638 -2.3420357 -0.13052608
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7000 0.41700962 -2.7768891 0.25189185 -2.3619645 -0.41894812
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7500 0.4156575 -2.7287605 0.21704468 -2.3151813 0.022065042
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8000 0.43032108 -2.7802305 0.2541409 -2.352061 0.018040465
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8500 0.47855371 -2.7877194 0.2130575 -2.3115585 -0.10958707
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9000 0.42318631 -2.7600929 0.25229644 -2.3390225 0.36820391
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9500 0.42857449 -2.6958592 0.18686752 -2.2694276 0.15379721
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10000 0.43323126 -2.71981 0.22185737 -2.2887449 0.038354509
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Loop time of 0.406978 on 4 procs for 10000 steps with 200 atoms
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Performance: 10614834.981 tau/day, 24571.377 timesteps/s
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99.5% CPU use with 4 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0.18518 | 0.23558 | 0.25487 | 6.0 | 57.88
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Neigh | 0.0090437 | 0.011033 | 0.011971 | 1.1 | 2.71
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Comm | 0.086857 | 0.10807 | 0.16262 | 9.6 | 26.56
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Output | 0.00029182 | 0.00031263 | 0.00035739 | 0.1 | 0.08
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Modify | 0.022396 | 0.025649 | 0.026865 | 1.2 | 6.30
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Other | | 0.02633 | | | 6.47
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Nlocal: 50 ave 53 max 41 min
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Histogram: 1 0 0 0 0 0 0 0 0 3
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Nghost: 89.75 ave 94 max 83 min
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Histogram: 1 0 0 0 0 0 1 0 1 1
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Neighs: 411.25 ave 459 max 307 min
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Histogram: 1 0 0 0 0 0 0 0 2 1
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Total # of neighbors = 1645
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Ave neighs/atom = 8.225
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Neighbor list builds = 685
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Dangerous builds = 0
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Total wall time: 0:00:00
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