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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@967 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-10-05 17:53:44 +00:00
parent befd8fee68
commit 133fbb4d92
87 changed files with 5902 additions and 5817 deletions
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2
examples/colloid/in.colloid
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@ -39,4 +39,4 @@ thermo 1000
timestep 0.005
run 10000
run 50000

80
examples/colloid/log.colloid.22Jun07.liberty.4
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@ -1,80 +0,0 @@
LAMMPS (22 June 2007)
# Big colloid particles and small LJ particles
units lj
atom_style atomic
dimension 2
lattice sq 0.01
Lattice spacing in x,y,z = 10 10 10
region box block 0 30 0 30 -0.5 0.5
create_box 2 box
Created orthogonal box = (0 0 -5) to (300 300 5)
2 by 2 by 1 processor grid
create_atoms 1 box
Created 900 atoms
set group all type/fraction 2 0.96 23984
868 settings made for type/fraction
mass 1 9
mass 2 1
velocity all create 1.44 87287 loop geom
# multi neighbor and comm for efficiency
neighbor 1 multi
neigh_modify delay 0
communicate multi
# colloid potential
pair_style colloid 12.5
pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5
pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0
pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5
fix 1 all npt 2.0 2.0 1.0 xyz 0.0 1.0 10.0 drag 1.0
fix 2 all enforce2d
dump 1 all atom 200 dump.colloid
thermo_style custom step temp epair etotal press vol
thermo 1000
timestep 0.005
run 10000
Memory usage per processor = 1.45054 Mbytes
Step Temp E_pair TotEng Press Volume
0 1.44 0 1.4376 0.0009584 900000
1000 1.8470142 0.0048357172 1.8487715 0.017163086 74830.331
2000 1.9719939 0.18486401 2.1535713 0.79205274 4710.4215
3000 1.8512583 0.19478206 2.0429549 1.2638229 3348.993
4000 2.0197762 0.085599862 2.1020098 0.44423307 6289.5217
5000 2.1100188 0.066582351 2.1730844 0.30071147 7797.8952
6000 2.122322 0.080537323 2.1993221 0.47114461 5829.3235
7000 2.0053017 0.17924225 2.1812018 0.82372251 4418.5393
8000 1.9850765 0.16081341 2.1425814 0.86380905 4218.1246
9000 2.0229633 0.14063325 2.1602249 0.8620141 4223.7169
10000 2.0133665 0.16380502 2.173816 0.95385436 3995.0006
Loop time of 4.86636 on 4 procs for 10000 steps with 900 atoms
Pair time (%) = 1.32706 (27.27)
Neigh time (%) = 0.274084 (5.63221)
Comm time (%) = 1.98481 (40.7863)
Outpt time (%) = 0.0898068 (1.84546)
Other time (%) = 1.1906 (24.466)
Nlocal: 225 ave 232 max 218 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Nghost: 411.5 ave 428 max 388 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Neighs: 2307 ave 2410 max 2183 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Total # of neighbors = 9228
Ave neighs/atom = 10.2533
Neighbor list builds = 773
Dangerous builds = 0

80
examples/colloid/log.colloid.22Jun07.linux.1
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@ -1,80 +0,0 @@
LAMMPS (22 June 2007)
# Big colloid particles and small LJ particles
units lj
atom_style atomic
dimension 2
lattice sq 0.01
Lattice spacing in x,y,z = 10 10 10
region box block 0 30 0 30 -0.5 0.5
create_box 2 box
Created orthogonal box = (0 0 -5) to (300 300 5)
1 by 1 by 1 processor grid
create_atoms 1 box
Created 900 atoms
set group all type/fraction 2 0.96 23984
868 settings made for type/fraction
mass 1 9
mass 2 1
velocity all create 1.44 87287 loop geom
# multi neighbor and comm for efficiency
neighbor 1 multi
neigh_modify delay 0
communicate multi
# colloid potential
pair_style colloid 12.5
pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5
pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0
pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5
fix 1 all npt 2.0 2.0 1.0 xyz 0.0 1.0 10.0 drag 1.0
fix 2 all enforce2d
dump 1 all atom 200 dump.colloid
thermo_style custom step temp epair etotal press vol
thermo 1000
timestep 0.005
run 10000
Memory usage per processor = 1.47629 Mbytes
Step Temp E_pair TotEng Press Volume
0 1.44 0 1.4376 0.0009584 900000
1000 1.8470142 0.0048357172 1.8487715 0.017163086 74830.331
2000 1.9719939 0.18486401 2.1535713 0.79205271 4710.4215
3000 1.8760117 0.16888745 2.0417724 1.2866805 3349.4362
4000 2.0084889 0.10591744 2.1110589 0.41080478 6315.195
5000 2.0845189 0.074837406 2.1558821 0.32123703 7787.3569
6000 2.0635646 0.12699208 2.1871174 0.55212245 5811.0643
7000 2.0511741 0.13194486 2.1797003 0.75534937 4447.7483
8000 2.0057569 0.14524464 2.1476586 0.93321505 4260.455
9000 1.9863917 0.16294985 2.1460309 0.85687596 4264.0791
10000 1.9867944 0.17403524 2.1575183 1.019418 3985.5163
Loop time of 13.1171 on 1 procs for 10000 steps with 900 atoms
Pair time (%) = 8.49344 (64.7507)
Neigh time (%) = 1.7079 (13.0204)
Comm time (%) = 0.409296 (3.12032)
Outpt time (%) = 0.224203 (1.70924)
Other time (%) = 2.28229 (17.3993)
Nlocal: 900 ave 900 max 900 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 648 ave 648 max 648 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 9057 ave 9057 max 9057 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 9057
Ave neighs/atom = 10.0633
Neighbor list builds = 777
Dangerous builds = 0

120
examples/colloid/log.colloid.5Oct07.linux.1 Normal file
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LAMMPS (5 Oct 2007)
# Big colloid particles and small LJ particles
units lj
atom_style atomic
dimension 2
lattice sq 0.01
Lattice spacing in x,y,z = 10 10 10
region box block 0 30 0 30 -0.5 0.5
create_box 2 box
Created orthogonal box = (0 0 -5) to (300 300 5)
1 by 1 by 1 processor grid
create_atoms 1 box
Created 900 atoms
set group all type/fraction 2 0.96 23984
868 settings made for type/fraction
mass 1 9
mass 2 1
velocity all create 1.44 87287 loop geom
# multi neighbor and comm for efficiency
neighbor 1 multi
neigh_modify delay 0
communicate multi
# colloid potential
pair_style colloid 12.5
pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5
pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0
pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5
fix 1 all npt 2.0 2.0 1.0 xyz 0.0 1.0 10.0 drag 1.0
fix 2 all enforce2d
dump 1 all atom 200 dump.colloid
thermo_style custom step temp epair etotal press vol
thermo 1000
timestep 0.005
run 50000
Memory usage per processor = 1.50473 Mbytes
Step Temp E_pair TotEng Press Volume
0 1.44 0 1.4376 0.014376 90000
1000 1.7229304 -0.00015669053 1.7199022 0.015318085 100904.47
2000 1.9967588 0.0020777128 1.9955085 0.018297171 98746.175
3000 2.1202073 0.00084628342 2.1175199 0.028086414 68843.26
4000 2.1015115 0.0038976621 2.1019067 0.049667096 41498.626
5000 2.0412605 -0.00055303189 2.0373053 0.074449455 27116.088
6000 1.9976914 0.0074115979 2.0017735 0.096914589 20386.028
7000 1.9983723 0.0036979337 1.9987396 0.11352975 16956.776
8000 1.9915215 0.015325051 2.0035274 0.13427318 14870.472
9000 2.0013903 0.010272573 2.0083272 0.15672322 13407.529
10000 2.0146415 -0.0021407461 2.009143 0.16517555 12233.484
11000 1.9916467 0.0061066643 1.994434 0.18129828 11189.037
12000 1.98785 0.019810319 2.0043473 0.21980579 10263.222
13000 2.0127132 0.0088877002 2.0182464 0.21501025 9491.7009
14000 1.9913332 0.027995115 2.0160095 0.29260961 8836.5762
15000 2.011823 0.014284134 2.0227541 0.2875531 8274.3305
16000 2.0107622 0.011449596 2.0188606 0.30513433 7838.3386
17000 1.9980983 0.018919479 2.0136877 0.30831644 7458.3796
18000 2.0006615 0.02010257 2.0174296 0.33711019 7101.9718
19000 2.0146677 0.018388754 2.0296986 0.38350473 6824.606
20000 1.991312 0.042232971 2.0302261 0.40707294 6563.9843
21000 2.0208539 0.0094531214 2.0269389 0.39661249 6295.8677
22000 1.9909141 0.038902855 2.0264988 0.43460586 6066.4294
23000 2.005339 0.024497042 2.0264938 0.42002103 5898.8857
24000 1.9812291 0.04602497 2.023952 0.46678213 5730.1522
25000 2.0064116 0.030650951 2.0337185 0.478538 5527.8418
26000 1.9865132 0.061319527 2.0445218 0.52290425 5355.6377
27000 2.0013895 0.038637962 2.0366918 0.52759689 5227.2617
28000 1.9940928 0.037916944 2.0286863 0.52180257 5100.6314
29000 1.9946357 0.036831074 2.0281424 0.56925044 4943.6745
30000 1.9919808 0.033232657 2.0218935 0.6555772 4803.268
31000 1.9532441 0.074836486 2.0248252 0.61929321 4736.9445
32000 2.0194145 0.02267509 2.0387239 0.59196318 4676.905
33000 1.9982419 0.037190451 2.0321019 0.61844932 4593.3009
34000 2.0105117 0.033623411 2.0407843 0.63550924 4489.0435
35000 2.0088788 0.044076555 2.0496073 0.68122455 4369.1336
36000 1.9986335 0.05798169 2.0532841 0.72126511 4278.5347
37000 1.9817447 0.076628479 2.0550703 0.82568475 4228.7256
38000 2.0355107 0.03663577 2.068754 0.69994646 4168.2216
39000 1.9813989 0.077642991 2.0557395 0.74712271 4108.7097
40000 2.02985 0.018054949 2.0445219 0.73244199 4053.749
41000 1.9980839 0.041648523 2.0364022 0.8918399 4003.826
42000 1.9957137 0.061952166 2.0543397 0.82718027 3922.9382
43000 2.0095254 0.043542722 2.0497189 0.86824556 3858.6497
44000 1.9897663 0.061999495 2.0484495 0.78993338 3806.2668
45000 1.9877427 0.072335929 2.0567657 0.85855742 3762.6739
46000 2.013597 0.05214842 2.0623894 0.87845503 3735.9028
47000 1.9939167 0.0648104 2.0554039 0.82658529 3706.4343
48000 2.0205894 0.045267254 2.062489 0.87730466 3658.3005
49000 1.9641292 0.088922667 2.0497783 0.98253029 3582.148
50000 2.0000443 0.059295597 2.0560065 0.96488274 3540.7444
Loop time of 13.4223 on 1 procs for 50000 steps with 900 atoms
Pair time (%) = 7.80901 (58.1795)
Neigh time (%) = 1.61124 (12.0042)
Comm time (%) = 0.398404 (2.96823)
Outpt time (%) = 0.316924 (2.36118)
Other time (%) = 3.28671 (24.4869)
Nlocal: 900 ave 900 max 900 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 559 ave 559 max 559 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 6061 ave 6061 max 6061 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 6061
Ave neighs/atom = 6.73444
Neighbor list builds = 2793
Dangerous builds = 0

120
examples/colloid/log.colloid.5Oct07.linux.4 Normal file
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LAMMPS (5 Oct 2007)
# Big colloid particles and small LJ particles
units lj
atom_style atomic
dimension 2
lattice sq 0.01
Lattice spacing in x,y,z = 10 10 10
region box block 0 30 0 30 -0.5 0.5
create_box 2 box
Created orthogonal box = (0 0 -5) to (300 300 5)
2 by 2 by 1 processor grid
create_atoms 1 box
Created 900 atoms
set group all type/fraction 2 0.96 23984
868 settings made for type/fraction
mass 1 9
mass 2 1
velocity all create 1.44 87287 loop geom
# multi neighbor and comm for efficiency
neighbor 1 multi
neigh_modify delay 0
communicate multi
# colloid potential
pair_style colloid 12.5
pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5
pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0
pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5
fix 1 all npt 2.0 2.0 1.0 xyz 0.0 1.0 10.0 drag 1.0
fix 2 all enforce2d
dump 1 all atom 200 dump.colloid
thermo_style custom step temp epair etotal press vol
thermo 1000
timestep 0.005
run 50000
Memory usage per processor = 1.38397 Mbytes
Step Temp E_pair TotEng Press Volume
0 1.44 0 1.4376 0.014376 90000
1000 1.7229304 -0.00015669053 1.7199022 0.015318085 100904.47
2000 1.9967588 0.0020777128 1.9955085 0.018297171 98746.175
3000 2.1202073 0.00084628342 2.1175199 0.028086414 68843.26
4000 2.1015115 0.0038976621 2.1019067 0.049667096 41498.626
5000 2.0412605 -0.00055303273 2.0373053 0.074449455 27116.088
6000 1.9976923 0.0074104772 2.0017732 0.096914266 20386.029
7000 1.9985387 0.0036033736 1.9988111 0.1134532 16956.875
8000 1.9968131 0.0066191941 2.0001043 0.13936849 14856.781
9000 2.0116478 0.0091279265 2.017423 0.14943756 13350.258
10000 1.995529 0.021846474 2.0140496 0.1797053 12161.967
11000 2.0007913 0.0083610476 2.0058177 0.19355061 11180.478
12000 1.9990215 0.012442077 2.0081319 0.21432955 10258.03
13000 2.0119162 0.0097697341 2.0183328 0.24344379 9488.4097
14000 2.0071517 0.01123161 2.015038 0.26617291 8851.9854
15000 2.0164599 0.0043535711 2.0174527 0.26327727 8337.1228
16000 1.9939211 0.018284721 2.0088826 0.28639791 7868.2338
17000 1.9994696 0.0139029 2.01004 0.31146407 7435.9099
18000 2.0105768 0.022014389 2.0292402 0.37565593 7107.63
19000 2.0241137 0.017983125 2.0387233 0.35000991 6845.2682
20000 2.0027231 0.025233952 2.0246191 0.41714655 6588.2364
21000 2.0139047 0.015929062 2.0264773 0.39101346 6322.3272
22000 2.0188343 0.019474932 2.0349445 0.40689058 6067.8792
23000 1.9968998 0.017049306 2.0106209 0.42441698 5885.9917
24000 1.9913995 0.022023169 2.0101037 0.49276546 5713.8287
25000 2.0282271 0.0010811866 2.0259279 0.43846627 5535.1617
26000 1.99007 0.037451308 2.0242046 0.51153606 5374.4974
27000 2.0032103 0.02793327 2.0278049 0.53287006 5246.9824
28000 2.0012016 0.031183734 2.02905 0.49026667 5103.936
29000 1.9921192 0.033101665 2.0219007 0.56679853 4945.3262
30000 2.0112942 0.028974887 2.0369169 0.59607886 4811.7925
31000 2.0068077 0.033866848 2.0373299 0.57936336 4720.1126
32000 1.9796234 0.062198621 2.0385226 0.66287681 4636.0262
33000 2.0008592 0.037115927 2.0346403 0.64171308 4542.6751
34000 2.0312988 0.019280094 2.0471934 0.60599935 4444.4538
35000 1.998235 0.048493255 2.0433979 0.69883437 4366.7212
36000 2.0108358 0.036898896 2.0443833 0.8189753 4304.603
37000 2.0193723 0.035454333 2.051461 0.71428244 4229.3292
38000 1.9977656 0.053908975 2.048345 0.74599208 4168.8054
39000 1.9910258 0.053411944 2.0411194 1.0020227 4135.5413
40000 2.0068958 0.062820555 2.0663716 0.7380476 4077.369
41000 2.0151378 0.044268277 2.0560475 0.7815389 3971.5744
42000 1.9899084 0.06823508 2.054827 0.88353238 3899.603
43000 1.995483 0.054557002 2.0467142 0.87798264 3861.8059
44000 1.9672099 0.065595401 2.0295266 1.0402091 3811.7046
45000 1.991365 0.046768622 2.0348147 0.86054084 3788.9404
46000 1.9565876 0.079004276 2.0323309 1.0350984 3725.8947
47000 2.0092594 0.057752764 2.0636634 0.83469987 3652.7366
48000 2.014792 0.046218596 2.0576526 0.9098087 3628.3485
49000 2.0035173 0.065852566 2.0660307 0.94870248 3574.256
50000 2.0196028 0.065457163 2.0816939 0.92720759 3546.5336
Loop time of 31.5797 on 4 procs for 50000 steps with 900 atoms
Pair time (%) = 2.09001 (6.61822)
Neigh time (%) = 0.416893 (1.32013)
Comm time (%) = 16.7082 (52.9078)
Outpt time (%) = 0.340365 (1.0778)
Other time (%) = 12.0243 (38.076)
Nlocal: 225 ave 241 max 214 min
Histogram: 1 1 0 0 1 0 0 0 0 1
Nghost: 320 ave 340 max 303 min
Histogram: 1 0 0 1 1 0 0 0 0 1
Neighs: 1494 ave 1550 max 1375 min
Histogram: 1 0 0 0 0 0 0 1 0 2
Total # of neighbors = 5976
Ave neighs/atom = 6.64
Neighbor list builds = 2762
Dangerous builds = 0