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lammps/examples/micelle/log.micelle.22Jun07.liberty.4
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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)
2 by 2 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 = 1.84779 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 0.292184 on 4 procs for 1000 steps with 1200 atoms
Pair time (%) = 0.0816203 (27.9345)
Bond time (%) = 0.00599533 (2.0519)
Neigh time (%) = 0.015554 (5.32335)
Comm time (%) = 0.14458 (49.4825)
Outpt time (%) = 0.00397557 (1.36064)
Other time (%) = 0.040459 (13.8471)
Nlocal: 300 ave 302 max 294 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Nghost: 101.75 ave 105 max 100 min
Histogram: 1 0 2 0 0 0 0 0 0 1
Neighs: 794 ave 811 max 774 min
Histogram: 1 0 0 0 1 0 0 1 0 1
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 = 1.85934 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0.45 -1.6864322 0.10106179 -1.1359329 12.63785
1000 0.44914716 -1.9350719 0.071373764 -1.4151124 7.1568301
2000 0.45 -2.017979 0.070742172 -1.4977993 4.8375385
3000 0.46278827 -2.0089553 0.058330549 -1.488415 4.820275
4000 0.46714531 -2.0210549 0.057888529 -1.496605 4.2962188
5000 0.44804799 -2.0254175 0.06916971 -1.5087599 4.4157997
6000 0.45761629 -2.0368567 0.076990577 -1.5028219 4.6540238
7000 0.44640723 -2.0461339 0.064790763 -1.5354939 4.4179413
8000 0.45177284 -2.0324404 0.047705359 -1.5335269 4.54304
9000 0.43975305 -2.06401 0.069375126 -1.5554315 3.2833286
10000 0.45308355 -2.0423211 0.056575039 -1.5332289 4.1729746
11000 0.44229664 -2.0436958 0.065042761 -1.5369092 4.3783133
12000 0.4688876 -2.0591494 0.058270214 -1.5325777 3.6811782
13000 0.45151162 -2.0633938 0.053917641 -1.5585289 3.1767412
14000 0.44571931 -2.0503046 0.0570333 -1.5481092 3.5096724
15000 0.45 -2.0837399 0.060991769 -1.5733106 3.1370759
16000 0.45307444 -2.0804646 0.0670541 -1.5609024 3.2516824
17000 0.45880865 -2.072733 0.061534139 -1.5529637 3.3828133
18000 0.45650845 -2.0811023 0.057626785 -1.5675377 2.8631577
19000 0.45645839 -2.1137579 0.058378793 -1.5994913 2.6678277
20000 0.44760402 -2.109567 0.06512585 -1.5973966 2.3558292
21000 0.43651289 -2.0863769 0.057529291 -1.5928803 3.0018852
22000 0.43440649 -2.0950161 0.063482231 -1.5976704 2.3233803
23000 0.44572794 -2.0887627 0.061323772 -1.5822681 2.9579923
24000 0.44306777 -2.0843912 0.050176466 -1.5917008 2.8496622
25000 0.45 -2.1051658 0.061328265 -1.5944 2.1179388
26000 0.45552583 -2.119375 0.058663998 -1.6057546 2.2945202
27000 0.43912671 -2.1066914 0.051902852 -1.6162108 2.1491613
28000 0.45168054 -2.1078102 0.067816662 -1.5888776 2.4300025
29000 0.44173014 -2.0804191 0.05137384 -1.5878673 3.0500294
30000 0.44407338 -2.0998759 0.053922142 -1.6024355 2.7183453
31000 0.4431566 -2.1102821 0.061544598 -1.6061349 2.7379786
32000 0.45 -2.1163285 0.060739023 -1.606152 2.0727532
33000 0.46444105 -2.1050315 0.062866914 -1.5783041 1.9114822
34000 0.44581302 -2.0954209 0.063239112 -1.5869261 2.3525995
35000 0.45 -2.1261175 0.060452019 -1.616228 2.014967
36000 0.43470345 -2.1034119 0.063748152 -1.6055037 2.6086075
37000 0.44671396 -2.093898 0.057613863 -1.5901286 2.9715819
38000 0.45751276 -2.1085734 0.058845472 -1.592787 2.5044165
39000 0.44786323 -2.1130108 0.056041424 -1.609666 2.1432
40000 0.43937694 -2.1125665 0.04967594 -1.6240628 2.5594741
41000 0.45 -2.1083933 0.0547275 -1.6042283 2.4651511
42000 0.43287348 -2.1009617 0.054318981 -1.6143103 2.1496725
43000 0.44945469 -2.1285428 0.05863553 -1.6210144 2.2786034
44000 0.44737235 -2.0967009 0.058373014 -1.5915148 2.7502707
45000 0.45401167 -2.110646 0.059341015 -1.5978608 1.9203458
46000 0.43451455 -2.1077912 0.060728016 -1.6130918 2.3294588
47000 0.44822719 -2.1295807 0.061997031 -1.6199168 2.1463667
48000 0.43300738 -2.1029353 0.064025843 -1.6064433 2.1373309
49000 0.44657342 -2.1237489 0.060905756 -1.616828 2.0319341
50000 0.4677882 -2.1242266 0.059790209 -1.597233 2.5375996
51000 0.45536082 -2.0986081 0.052858152 -1.5909583 2.562239
52000 0.45919514 -2.1064277 0.057955 -1.5898515 2.3499751
53000 0.46449938 -2.1195508 0.060178993 -1.595453 2.5406265
54000 0.43682602 -2.1035311 0.069334917 -1.5979162 2.6919587
55000 0.45 -2.0965463 0.055320603 -1.5917882 2.5110927
56000 0.44913495 -2.1210973 0.058848556 -1.6136752 1.8246708
57000 0.44307699 -2.1361861 0.066761708 -1.6269012 2.4928119
58000 0.45181349 -2.1311357 0.05656415 -1.6233228 2.1515038
59000 0.45 -2.1345398 0.060573082 -1.6245292 1.715299
60000 0.45068289 -2.1230762 0.055943523 -1.6170131 2.1657885
Loop time of 22.1561 on 4 procs for 60000 steps with 1200 atoms
Pair time (%) = 7.33887 (33.1235)
Bond time (%) = 0.358887 (1.61981)
Neigh time (%) = 1.42228 (6.41939)
Comm time (%) = 10.1198 (45.675)
Outpt time (%) = 0.320405 (1.44613)
Other time (%) = 2.59584 (11.7162)
Nlocal: 300 ave 308 max 291 min
Histogram: 1 0 1 0 0 0 0 0 1 1
Nghost: 207 ave 218 max 195 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Neighs: 2467.25 ave 2570 max 2397 min
Histogram: 1 0 1 1 0 0 0 0 0 1
Total # of neighbors = 9869
Ave neighs/atom = 8.22417
Ave special neighs/atom = 0.5
Neighbor list builds = 4885
Dangerous builds = 0
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