forked from lijiext/lammps
105 lines
3.9 KiB
Groff
105 lines
3.9 KiB
Groff
LAMMPS (15 Feb 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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1 by 1 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 = 4.47689 Mbytes
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Step Temp E_pair 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 0.42110221 -2.8019062 0.19532181 -2.3829095 0.18067141
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2000 0.39019964 -2.7914873 0.2240704 -2.4032387 -0.40914108
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2500 0.40258219 -2.8140936 0.24274448 -2.4135243 -0.33941924
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3000 0.41800133 -2.8282056 0.24466746 -2.4122942 -0.090527465
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3500 0.40116089 -2.7573067 0.18791549 -2.3581517 -0.10988473
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4000 0.44069383 -2.8320262 0.23306586 -2.3935358 -0.16090586
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4500 0.39984934 -2.7780055 0.2316558 -2.3801554 -0.060493508
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5000 0.38478499 -2.7506484 0.22192236 -2.3677873 -0.20522733
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5500 0.41563657 -2.7772758 0.21967501 -2.3637174 -0.21224098
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6000 0.4784307 -2.8050644 0.19178566 -2.3290259 -0.084370417
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6500 0.45915752 -2.8043874 0.21761744 -2.3475257 0.044744498
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7000 0.45492064 -2.7795535 0.20340455 -2.3269074 -0.027924625
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7500 0.41266295 -2.7515872 0.22903767 -2.3409876 -0.43730101
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8000 0.41905675 -2.7281536 0.19413869 -2.3111921 -0.020762772
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8500 0.42951176 -2.7616497 0.22863785 -2.3342855 -0.18867239
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9000 0.42532413 -2.748856 0.21378021 -2.3256584 0.015079949
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9500 0.42237159 -2.7266142 0.20255034 -2.3063545 -0.15538561
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10000 0.40758268 -2.778401 0.2746675 -2.3728562 -0.20811978
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Loop time of 1.04484 on 1 procs for 10000 steps with 200 atoms
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Performance: 4134616.221 tau/day, 9570.871 timesteps/s
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99.9% CPU use with 1 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 | 0.87532 | 0.87532 | 0.87532 | 0.0 | 83.78
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Neigh | 0.037165 | 0.037165 | 0.037165 | 0.0 | 3.56
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Comm | 0.034433 | 0.034433 | 0.034433 | 0.0 | 3.30
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Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01
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Modify | 0.083179 | 0.083179 | 0.083179 | 0.0 | 7.96
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Other | | 0.0146 | | | 1.40
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Nlocal: 200 ave 200 max 200 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 162 ave 162 max 162 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 1625 ave 1625 max 1625 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1625
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Ave neighs/atom = 8.125
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Neighbor list builds = 673
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Dangerous builds = 0
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Total wall time: 0:00:01
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