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lammps/examples/micelle/log.micelle.7Jul09.linux.1
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LAMMPS (7 Jul 2009)
# 2d micelle simulation
dimension 2
neighbor 0.3 bin
neigh_modify delay 5
atom_style bond
# Soft potential push-off
read_data data.micelle
1 = max bonds/atom
orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1)
1 by 1 by 1 processor grid
1200 atoms
300 bonds
2 = max # of 1-2 neighbors
1 = max # of 1-3 neighbors
1 = max # of 1-4 neighbors
2 = max # of special neighbors
special_bonds fene
2 = max # of 1-2 neighbors
2 = max # of special neighbors
pair_style soft 1.12246
pair_coeff * * 1.0 20.0 1.12246
bond_style harmonic
bond_coeff 1 50.0 0.75
velocity all create 0.45 2349852
fix 1 all nve
fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0
fix 3 all enforce2d
thermo 50
run 1000
Memory usage per processor = 1.84502 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0.45 0.40003481 2.2200223e-06 0.84966203 0.78952518
50 0.47411013 0.67721272 0.057404514 1.2083323 1.3375852
100 0.45 0.73046745 0.054836584 1.234929 2.3196516
150 0.67521742 0.72402001 0.043490075 1.4421648 2.8744416
200 0.45 0.78481891 0.076931503 1.3113754 3.0412388
250 0.66479018 0.69790602 0.081075564 1.4432178 3.6917024
300 0.45 0.76820218 0.066727591 1.2845548 3.7861054
350 0.67619136 0.625715 0.072722727 1.3740656 4.2861621
400 0.45 0.68527759 0.090724527 1.2256271 4.4725214
450 0.56702844 0.64402767 0.080555563 1.2911391 4.7402211
500 0.45 0.64883009 0.078376672 1.1768318 4.7919294
550 0.564664 0.58260368 0.080779475 1.2275766 4.9855705
600 0.45 0.58193041 0.088386617 1.119942 5.131481
650 0.52110993 0.5415273 0.097683746 1.1598867 5.2500294
700 0.45 0.50856787 0.088471208 1.0466641 5.2550165
750 0.51510855 0.47441291 0.089429375 1.0785216 5.375763
800 0.45 0.49926696 0.085958476 1.0348504 5.4665914
850 0.50688494 0.46614429 0.088962292 1.0615691 5.556932
900 0.45 0.47785593 0.10150857 1.0289895 5.7765975
950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245
1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568
Loop time of 0.297276 on 1 procs for 1000 steps with 1200 atoms
Pair time (%) = 0.201298 (67.7143)
Bond time (%) = 0.0200503 (6.74467)
Neigh time (%) = 0.0270455 (9.09777)
Comm time (%) = 0.00604391 (2.0331)
Outpt time (%) = 0.000415564 (0.13979)
Other time (%) = 0.0424223 (14.2703)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 195 ave 195 max 195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3136 ave 3136 max 3136 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3136
Ave neighs/atom = 2.61333
Ave special neighs/atom = 0.5
Neighbor list builds = 92
Dangerous builds = 0
# Main run
pair_style lj/cut 2.5
# solvent/head - full-size and long-range
pair_coeff 1 1 1.0 1.0 2.5
pair_coeff 2 2 1.0 1.0 2.5
pair_coeff 1 2 1.0 1.0 2.5
# tail/tail - size-averaged and long-range
pair_coeff 3 3 1.0 0.75 2.5
pair_coeff 4 4 1.0 0.50 2.5
pair_coeff 3 4 1.0 0.67 2.5
# solvent/tail - full-size and repulsive
pair_coeff 1 3 1.0 1.0 1.12246
pair_coeff 1 4 1.0 1.0 1.12246
# head/tail - size-averaged and repulsive
pair_coeff 2 3 1.0 0.88 1.12246
pair_coeff 2 4 1.0 0.75 1.12246
thermo 1000
dump 1 all atom 500 dump.micelle
reset_timestep 0
run 60000
Memory usage per processor = 1.8908 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686
1000 0.45 -1.9727615 0.058604601 -1.4645319 1.9982028
2000 0.43716482 -1.9789902 0.064175291 -1.4780144 1.8178005
3000 0.4652974 -2.0238585 0.067406181 -1.4915426 1.5369016
4000 0.4450276 -2.0120252 0.05904261 -1.5083259 1.4795779
5000 0.44249516 -2.0326528 0.06825332 -1.5222731 1.3463285
6000 0.44359067 -2.0236106 0.05661929 -1.5237703 1.2336671
7000 0.44829871 -2.053872 0.064049461 -1.5418974 1.2077943
8000 0.43835338 -2.0295717 0.063594195 -1.5279894 1.2702884
9000 0.46137509 -2.0331381 0.057420617 -1.5147269 1.293388
10000 0.45864575 -2.0647458 0.061160344 -1.5453219 1.091648
11000 0.43028298 -2.0528287 0.065356685 -1.5575476 1.0832846
12000 0.43770429 -2.0600447 0.06341501 -1.5592902 1.0777045
13000 0.46155652 -2.0506356 0.056176366 -1.5332873 1.2535564
14000 0.45157492 -2.0609489 0.061187063 -1.5485632 1.0797813
15000 0.46860396 -2.0810829 0.05900275 -1.5538667 1.0154193
16000 0.44657573 -2.0585991 0.064727245 -1.5476683 0.98186948
17000 0.43577692 -2.085853 0.064116312 -1.5863229 1.1138878
18000 0.45579186 -2.0928391 0.052663191 -1.5847639 0.77972989
19000 0.4638413 -2.1035558 0.05809772 -1.5820034 0.86184682
20000 0.44419341 -2.0904971 0.062276482 -1.5843973 0.71988805
21000 0.45600607 -2.097995 0.059849246 -1.5825197 0.78614854
22000 0.45943121 -2.1073469 0.061572162 -1.5867264 0.9111383
23000 0.45 -2.1088733 0.057406786 -1.6018415 0.68127639
24000 0.45200935 -2.0902016 0.065206229 -1.5733627 0.99578038
25000 0.45559026 -2.1000506 0.057458439 -1.5873816 0.76154574
26000 0.46839853 -2.1048288 0.056806361 -1.5800142 0.72250339
27000 0.45 -2.1126221 0.053370375 -1.6096267 0.78695915
28000 0.43926352 -2.0999927 0.060587004 -1.6005082 0.90396399
29000 0.44741081 -2.1167559 0.062267017 -1.6074509 0.72496134
30000 0.46565548 -2.1194308 0.057631518 -1.5965319 0.73222696
31000 0.46058458 -2.1102085 0.059770604 -1.5902371 0.79790524
32000 0.45349363 -2.1192242 0.064718489 -1.60139 0.68868895
33000 0.43945922 -2.1211684 0.056117328 -1.6259581 0.6127229
34000 0.45789468 -2.111049 0.054210912 -1.599325 0.66682436
35000 0.455467 -2.1261824 0.06685345 -1.6042415 0.54820231
36000 0.46511205 -2.1208942 0.058276998 -1.5978928 0.59296374
37000 0.44640964 -2.1143213 0.057944638 -1.610339 0.77242592
38000 0.44596116 -2.0946988 0.062196767 -1.5869125 0.85606153
39000 0.45745534 -2.1044294 0.054075498 -1.5932798 0.7490514
40000 0.46774599 -2.1141735 0.055820661 -1.5909966 0.68263873
41000 0.45209942 -2.1154203 0.069314198 -1.5943835 0.6331387
42000 0.44276955 -2.115384 0.063045461 -1.6099379 0.65679589
43000 0.44312295 -2.1028092 0.051688553 -1.608367 0.64527919
44000 0.44136077 -2.1121431 0.06255545 -1.6085947 0.64301583
45000 0.45549493 -2.1256992 0.054358465 -1.6162254 0.65053568
46000 0.44968532 -2.1025103 0.064024111 -1.5891756 0.69878466
47000 0.45751017 -2.1003604 0.054572612 -1.5886589 0.73343046
48000 0.46590931 -2.1166285 0.052436194 -1.5986713 0.73090893
49000 0.45210574 -2.1253492 0.058665633 -1.6149546 0.54736011
50000 0.43629064 -2.1279448 0.069771465 -1.6222463 0.54429106
51000 0.46639828 -2.1138965 0.061298663 -1.5865882 0.64577651
52000 0.43831593 -2.1123621 0.057043795 -1.6173676 0.74662964
53000 0.43501137 -2.1127324 0.075592639 -1.6024909 0.80359868
54000 0.45696335 -2.1226029 0.062928151 -1.6030923 0.64671682
55000 0.43593702 -2.127708 0.064441586 -1.6276927 0.62960269
56000 0.44913808 -2.1093471 0.055492835 -1.6050905 0.85024228
57000 0.44265459 -2.103588 0.054688319 -1.606614 0.71936833
58000 0.46008975 -2.1189366 0.059119033 -1.6001112 0.6781833
59000 0.45675715 -2.1231353 0.061231406 -1.6055274 0.62271773
60000 0.45937135 -2.1293456 0.068515696 -1.6018413 0.52284735
Loop time of 25.3105 on 1 procs for 60000 steps with 1200 atoms
Pair time (%) = 17.6685 (69.8071)
Bond time (%) = 1.20922 (4.77754)
Neigh time (%) = 3.06453 (12.1077)
Comm time (%) = 0.563715 (2.2272)
Outpt time (%) = 0.221933 (0.876844)
Other time (%) = 2.58258 (10.2036)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 425 ave 425 max 425 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 9874 ave 9874 max 9874 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 9874
Ave neighs/atom = 8.22833
Ave special neighs/atom = 0.5
Neighbor list builds = 4884
Dangerous builds = 0
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