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lammps/examples/micelle/log.micelle.22Jun07.linux.1
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LAMMPS (22 June 2007)
# 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 0 1 1
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 = 1.7704 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0.45 0.40003481 2.2200223e-06 0.84947453 2.6311673
50 0.47417944 0.67716204 0.057387153 1.2081359 4.4581428
100 0.45 0.73037684 0.054821983 1.2346363 7.730955
150 0.67532546 0.72388376 0.043478036 1.4418431 9.580616
200 0.45 0.78466058 0.076912805 1.3110109 10.136457
250 0.66488946 0.69771453 0.081047682 1.4428206 12.303975
300 0.45 0.76794745 0.066716745 1.2841017 12.618422
350 0.67629601 0.62549506 0.072636862 1.3735826 14.282774
400 0.45 0.68493339 0.090717081 1.225088 14.904536
450 0.56732174 0.64322231 0.080690687 1.2905256 15.790896
500 0.45 0.64764573 0.078468194 1.1755514 15.970391
550 0.56476697 0.58160926 0.080519682 1.22619 16.573931
600 0.45 0.58331363 0.088243449 1.1209946 17.103627
650 0.5229482 0.54530348 0.09321673 1.1608147 17.545826
700 0.45 0.52374674 0.085166964 1.0583512 17.640835
750 0.51528063 0.48974532 0.086434828 1.0908167 17.952674
800 0.45 0.50467091 0.090255509 1.0443639 18.600542
850 0.4950534 0.48512921 0.091950432 1.0715142 18.88713
900 0.45 0.48352312 0.097223467 1.0301841 19.049897
950 0.49451225 0.46619517 0.094098428 1.0541877 19.588988
1000 0.45 0.46260893 0.10106179 1.0131082 19.538971
Loop time of 0.846992 on 1 procs for 1000 steps with 1200 atoms
Pair time (%) = 0.503286 (59.4204)
Bond time (%) = 0.041896 (4.94645)
Neigh time (%) = 0.107992 (12.7501)
Comm time (%) = 0.026696 (3.15186)
Outpt time (%) = 0.00491 (0.579699)
Other time (%) = 0.162212 (19.1515)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 193 ave 193 max 193 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3176 ave 3176 max 3176 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3176
Ave neighs/atom = 2.64667
Ave special neighs/atom = 0.5
Neighbor list builds = 93
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 = 1.85432 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0.45 -1.6864322 0.10106179 -1.1359329 12.63785
1000 0.44914708 -1.9350711 0.071372351 -1.4151131 7.156807
2000 0.45270543 -2.0004904 0.066419058 -1.4819318 5.5702827
3000 0.46916283 -2.0213933 0.065872359 -1.4869445 5.0060597
4000 0.43945376 -2.0166598 0.067641209 -1.5101142 4.6396644
5000 0.45495437 -2.0447226 0.066285498 -1.5240515 3.9305266
6000 0.44963328 -2.056045 0.068450242 -1.5385235 3.8603798
7000 0.44856129 -2.0414287 0.058586674 -1.5348414 3.9952578
8000 0.43667749 -2.0567464 0.065334814 -1.5552799 4.2727683
9000 0.45682384 -2.0679034 0.060201786 -1.5514488 3.9267838
10000 0.45 -2.0518982 0.055746513 -1.5467142 4.0952215
11000 0.45708142 -2.0867219 0.069796539 -1.5604153 2.9408563
12000 0.45241478 -2.0660119 0.05984197 -1.5543207 3.1690286
13000 0.44107393 -2.0641661 0.05983938 -1.5638041 3.505816
14000 0.44110861 -2.097022 0.051901352 -1.6045634 3.1530067
15000 0.46350177 -2.0714176 0.060468155 -1.548027 3.1473645
16000 0.44655044 -2.1091366 0.063286789 -1.5998576 3.01513
17000 0.4669612 -2.0818303 0.06033586 -1.5551169 3.5882255
18000 0.46094826 -2.1157008 0.066505672 -1.5888231 2.3269852
19000 0.44560596 -2.0990576 0.065162589 -1.5888461 2.8984257
20000 0.44208903 -2.0909757 0.059515289 -1.589924 2.8119311
21000 0.45155589 -2.0997977 0.059798723 -1.5890075 2.8373688
22000 0.4454493 -2.1064356 0.057219664 -1.6043234 2.5646073
23000 0.44607005 -2.0965713 0.061416631 -1.5896422 2.4608998
24000 0.46538564 -2.1045166 0.05774363 -1.5819691 2.3150363
25000 0.45936625 -2.1067378 0.056323997 -1.5916218 2.048119
26000 0.44475849 -2.1039936 0.062084383 -1.5977067 2.6218634
27000 0.44698457 -2.0984145 0.055709014 -1.5962797 2.9317131
28000 0.43517932 -2.0913271 0.064117709 -1.5925741 2.8086074
29000 0.45647804 -2.1041742 0.062494065 -1.5857727 3.1137153
30000 0.46315669 -2.0956986 0.062535694 -1.5705852 2.7393652
31000 0.45 -2.1057734 0.06440468 -1.5919312 2.6231226
32000 0.45070852 -2.1035845 0.058447795 -1.5949916 2.4537766
33000 0.45666657 -2.1082739 0.062668872 -1.5895093 2.3000181
34000 0.45 -2.1016598 0.058047346 -1.594175 2.7045891
35000 0.45761633 -2.1166321 0.05661317 -1.6029746 2.4867114
36000 0.4472238 -2.1032503 0.058087856 -1.5984977 2.5708579
37000 0.45 -2.0862798 0.060216086 -1.5766262 3.0682877
38000 0.46457862 -2.111786 0.050899355 -1.5968888 2.3837735
39000 0.4461965 -2.0958328 0.065822692 -1.5843713 2.9356665
40000 0.44099466 -2.1082333 0.052068542 -1.6157214 2.7461117
41000 0.44708215 -2.1138114 0.061595428 -1.6056927 2.7512054
42000 0.45300055 -2.1160106 0.060484049 -1.6030923 2.1170549
43000 0.44584477 -2.1016681 0.065545873 -1.5908347 2.7168769
44000 0.44874855 -2.0962255 0.060190909 -1.587847 2.4701379
45000 0.43208001 -2.0985058 0.059429899 -1.607536 3.4135814
46000 0.43328324 -2.068705 0.062466255 -1.5734971 3.1729387
47000 0.46070055 -2.1056376 0.054706613 -1.5908063 2.4710329
48000 0.44818286 -2.1037138 0.060858877 -1.5952323 2.2822087
49000 0.43421688 -2.0920093 0.05524275 -1.6030924 2.9802749
50000 0.44919305 -2.118617 0.054774617 -1.6152108 2.1728215
51000 0.44744615 -2.1090016 0.059814306 -1.6023004 2.3189772
52000 0.45486735 -2.1082261 0.055067991 -1.5988594 2.2933516
53000 0.46483852 -2.1205596 0.059875293 -1.5964269 2.4109235
54000 0.43582273 -2.0939722 0.056892621 -1.6018017 2.9757336
55000 0.45654728 -2.1024753 0.062836674 -1.583662 2.3343503
56000 0.45942073 -2.0961849 0.053090528 -1.584248 2.8313158
57000 0.44650252 -2.092082 0.052991549 -1.5931461 3.0447824
58000 0.46418464 -2.1277093 0.060472378 -1.6036325 1.7271421
59000 0.45 -2.1304819 0.057808836 -1.6232356 1.6864115
60000 0.45599586 -2.1338576 0.053131762 -1.6253 2.201508
Loop time of 81.32 on 1 procs for 60000 steps with 1200 atoms
Pair time (%) = 56.0068 (68.8721)
Bond time (%) = 2.55027 (3.1361)
Neigh time (%) = 9.86523 (12.1314)
Comm time (%) = 2.19366 (2.69756)
Outpt time (%) = 0.727356 (0.894437)
Other time (%) = 9.97665 (12.2684)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 396 ave 396 max 396 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 9650 ave 9650 max 9650 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 9650
Ave neighs/atom = 8.04167
Ave special neighs/atom = 0.5
Neighbor list builds = 4890
Dangerous builds = 0
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