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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5852 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-03-26 23:02:38 +00:00
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LAMMPS (27 Mar 2011)
# Point dipoles in a 2d box
units lj
atom_style 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 processor grid
create_atoms 1 box
Created 200 atoms
mass 1 1.0
shape 1 1 1 1
dipole 1 0.75
set group all dipole/random 98934
200 settings made for dipole/random
velocity all create 0.0 87287 mom no
pair_style 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 200 dump.dipole id type x y z mux muy muz
run 10000
Memory usage per processor = 3.0531 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 0.42110221 -2.8019061 0.19532181 -2.3829095 0.18067142
2000 0.39019935 -2.791487 0.22407032 -2.4032386 -0.40913692
2500 0.40240606 -2.8139309 0.24275491 -2.4135369 -0.33839305
3000 0.41889117 -2.8310674 0.24638389 -2.4142707 -0.071480473
3500 0.41664896 -2.7505011 0.17937876 -2.3359354 -0.34413079
4000 0.4399873 -2.8093287 0.22438034 -2.3715414 -0.16626012
4500 0.43361189 -2.8162656 0.24187231 -2.3848217 0.13489299
5000 0.39259055 -2.7471068 0.21065822 -2.3564792 -0.15485345
5500 0.42121291 -2.7676815 0.21145234 -2.3485747 -0.085961294
6000 0.46934915 -2.8576035 0.26500223 -2.3906011 -0.21441119
6500 0.41344307 -2.7863091 0.2478621 -2.3749333 -0.12807499
7000 0.45597995 -2.7959254 0.22846639 -2.3422254 -0.47086714
7500 0.39910433 -2.7779885 0.25742031 -2.3808797 -0.19465195
8000 0.46690622 -2.7777549 0.19323901 -2.3131832 -0.063292514
8500 0.45022765 -2.814943 0.25463601 -2.3669665 0.15612777
9000 0.47294866 -2.7986322 0.2117454 -2.3280483 0.21776933
9500 0.50062288 -2.8318393 0.22438459 -2.3337195 -0.20077418
10000 0.48531399 -2.8185842 0.23564567 -2.3356968 -0.1417187
Loop time of 1.86084 on 1 procs for 10000 steps with 200 atoms
Pair time (%) = 1.50143 (80.6853)
Neigh time (%) = 0.0485067 (2.60671)
Comm time (%) = 0.0729742 (3.92157)
Outpt time (%) = 0.0331767 (1.78288)
Other time (%) = 0.204759 (11.0035)
Nlocal: 200 ave 200 max 200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 150 ave 150 max 150 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1673 ave 1673 max 1673 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1673
Ave neighs/atom = 8.365
Neighbor list builds = 683
Dangerous builds = 0

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examples/dipole/log.dipole.28Mar11.linux.4 Normal file
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LAMMPS (27 Mar 2011)
# Point dipoles in a 2d box
units lj
atom_style 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 processor grid
create_atoms 1 box
Created 200 atoms
mass 1 1.0
shape 1 1 1 1
dipole 1 0.75
set group all dipole/random 98934
200 settings made for dipole/random
velocity all create 0.0 87287 mom no
pair_style 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 200 dump.dipole id type x y z mux muy muz
run 10000
Memory usage per processor = 3.05241 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 0.42110221 -2.8019062 0.19532181 -2.3829095 0.18067142
2000 0.39019888 -2.7914865 0.22407033 -2.4032386 -0.40913106
2500 0.4023511 -2.81393 0.24280405 -2.4135906 -0.33881491
3000 0.38615692 -2.818646 0.26460202 -2.4344198 -0.0079725577
3500 0.42122454 -2.8127945 0.23501007 -2.3936761 -0.12887917
4000 0.44161593 -2.8007801 0.20799836 -2.3613722 -0.079523244
4500 0.4231261 -2.7826844 0.22673018 -2.361674 -0.55083706
5000 0.4440514 -2.799822 0.22995936 -2.3579908 -0.28425958
5500 0.45033043 -2.7886448 0.21727591 -2.340566 0.0059789839
6000 0.45676909 -2.8007108 0.23936573 -2.3462256 0.12294031
6500 0.52050628 -2.8509712 0.2362808 -2.3330675 -0.22427307
7000 0.41855625 -2.8254088 0.31121935 -2.4089453 -0.48809423
7500 0.36025589 -2.7101495 0.25308278 -2.3516949 -0.29426489
8000 0.44494177 -2.7665688 0.23326231 -2.3238517 -0.57748114
8500 0.4336595 -2.7378567 0.2235799 -2.3063655 0.030370416
9000 0.41942743 -2.6901214 0.19875084 -2.2727911 0.18043421
9500 0.42853326 -2.7396334 0.23748738 -2.3132428 -0.01076467
10000 0.46672835 -2.7582561 0.22673928 -2.2938614 -0.16751321
Loop time of 0.861498 on 4 procs for 10000 steps with 200 atoms
Pair time (%) = 0.374077 (43.4217)
Neigh time (%) = 0.0131148 (1.52232)
Comm time (%) = 0.346431 (40.2127)
Outpt time (%) = 0.0234395 (2.72078)
Other time (%) = 0.104435 (12.1225)
Nlocal: 50 ave 56 max 41 min
Histogram: 1 0 0 0 0 1 0 0 1 1
Nghost: 87.5 ave 91 max 85 min
Histogram: 1 1 0 0 0 1 0 0 0 1
Neighs: 411.25 ave 502 max 304 min
Histogram: 1 0 0 0 1 0 0 1 0 1
Total # of neighbors = 1645
Ave neighs/atom = 8.225
Neighbor list builds = 686
Dangerous builds = 0