git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13470 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
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LAMMPS (1 Feb 2014)
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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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Memory usage per processor = 3.28197 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 0.39019973 -2.7914873 0.22407026 -2.4032386 -0.40914143
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2500 0.40242274 -2.8142159 0.24281467 -2.4138053 -0.3391299
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3000 0.42771065 -2.8535488 0.25848739 -2.4279767 -0.2500108
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3500 0.44706195 -2.7890555 0.18446345 -2.3442289 -0.1005632
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4000 0.4041733 -2.7741037 0.22161024 -2.3719512 -0.13373446
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4500 0.47549052 -2.8368758 0.21740299 -2.3637627 -0.14246916
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5000 0.42071015 -2.7518085 0.20821432 -2.3332019 -0.047522754
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5500 0.43520504 -2.8042986 0.24366805 -2.3712696 -0.22180582
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6000 0.42802195 -2.7822398 0.24060881 -2.3563579 -0.35350862
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6500 0.4479767 -2.8175363 0.25806495 -2.3717994 0.07885849
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7000 0.39538519 -2.7246562 0.23766993 -2.331248 -0.098542228
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7500 0.40716663 -2.7115371 0.21917238 -2.3064063 -0.14844207
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8000 0.42814546 -2.7318282 0.23188976 -2.3058235 -0.37209482
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8500 0.46175735 -2.7607768 0.23020837 -2.3013282 -0.33381513
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9000 0.48360992 -2.758533 0.21927619 -2.2773411 -0.016767257
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9500 0.47646809 -2.7812073 0.24046809 -2.3071216 -0.12582235
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10000 0.48207466 -2.7437285 0.20973254 -2.2640642 0.51612253
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Loop time of 1.03017 on 1 procs for 10000 steps with 200 atoms
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Pair time (%) = 0.838452 (81.3899)
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Neigh time (%) = 0.03585 (3.48002)
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Comm time (%) = 0.0484488 (4.703)
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Outpt time (%) = 0.000171423 (0.0166403)
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Other time (%) = 0.107245 (10.4105)
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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: 158 ave 158 max 158 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 1673 ave 1673 max 1673 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1673
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Ave neighs/atom = 8.365
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Neighbor list builds = 679
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Dangerous builds = 0
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@ -1,89 +0,0 @@
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LAMMPS (1 Feb 2014)
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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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Memory usage per processor = 3.2813 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 0.39019968 -2.7914873 0.22407029 -2.4032386 -0.4091395
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2500 0.40237391 -2.8138968 0.24276582 -2.4135348 -0.33901619
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3000 0.42595202 -2.8621684 0.26812111 -2.4383462 -0.19493812
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3500 0.41153448 -2.8070419 0.23860803 -2.397565 -0.032395966
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4000 0.40867238 -2.7790568 0.22331133 -2.3724278 0.014462986
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4500 0.39803378 -2.7718651 0.23536245 -2.3758215 -0.25429533
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5000 0.42736901 -2.8476039 0.2824171 -2.4223718 0.12187395
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5500 0.41115816 -2.7810177 0.24508517 -2.3719153 -0.1925336
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6000 0.43184788 -2.8015292 0.24726776 -2.3718406 -0.014489672
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6500 0.45955478 -2.8340069 0.26105652 -2.3767499 -0.16015969
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7000 0.43826613 -2.7488226 0.20031236 -2.3127478 0.071480756
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7500 0.45738321 -2.7892162 0.23337255 -2.3341199 -0.17245012
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8000 0.46107991 -2.7322063 0.18569571 -2.2734318 -0.21563894
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8500 0.40367385 -2.7623279 0.27023252 -2.3606724 -0.038576129
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9000 0.43104207 -2.7672424 0.25452132 -2.3383555 0.044351007
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9500 0.38924411 -2.7231541 0.24926613 -2.3358562 -0.21910634
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10000 0.44421944 -2.7677489 0.23376321 -2.3257506 0.034770807
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Loop time of 0.443194 on 4 procs for 10000 steps with 200 atoms
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Pair time (%) = 0.217619 (49.1024)
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Neigh time (%) = 0.00970978 (2.19086)
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Comm time (%) = 0.157952 (35.6394)
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Outpt time (%) = 0.000405192 (0.0914255)
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Other time (%) = 0.0575083 (12.9759)
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Nlocal: 50 ave 55 max 41 min
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Histogram: 1 0 0 0 0 0 1 0 0 2
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Nghost: 87.75 ave 92 max 78 min
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Histogram: 1 0 0 0 0 0 0 1 0 2
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Neighs: 415 ave 481 max 301 min
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Histogram: 1 0 0 0 0 0 1 0 0 2
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Total # of neighbors = 1660
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Ave neighs/atom = 8.3
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Neighbor list builds = 671
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Dangerous builds = 0
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