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lammps/examples/micelle/log.micelle.7Jul09.linux.4
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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)
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 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 = 2.07665 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 0.466612 on 4 procs for 1000 steps with 1200 atoms
Pair time (%) = 0.0573775 (12.2966)
Bond time (%) = 0.00575542 (1.23345)
Neigh time (%) = 0.00773978 (1.65872)
Comm time (%) = 0.324558 (69.5563)
Outpt time (%) = 0.00922787 (1.97763)
Other time (%) = 0.0619534 (13.2773)
Nlocal: 300 ave 305 max 292 min
Histogram: 1 0 0 0 0 0 1 0 1 1
Nghost: 100.25 ave 108 max 93 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Neighs: 784 ave 815 max 739 min
Histogram: 1 0 0 0 0 0 1 1 0 1
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 = 2.08829 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686
1000 0.45 -1.9727838 0.058618121 -1.4645407 1.9980741
2000 0.45 -2.0008971 0.06046133 -1.4908107 1.7505633
3000 0.46857989 -2.0062096 0.062600297 -1.4754199 1.4580464
4000 0.46655193 -2.0452235 0.063633136 -1.5154273 1.2266944
5000 0.44844443 -2.0305619 0.061707001 -1.5207842 1.2735298
6000 0.45 -2.0580878 0.062213978 -1.5462488 1.0224016
7000 0.4476022 -2.0378426 0.054638368 -1.535975 1.1284476
8000 0.4468407 -2.0267685 0.06891916 -1.511381 1.3309425
9000 0.45741983 -2.0597667 0.060064672 -1.5426633 1.0676372
10000 0.45865753 -2.0646248 0.063101783 -1.5432477 1.0898972
11000 0.4544539 -2.0523068 0.052930956 -1.5453006 1.0855721
12000 0.4495638 -2.0587133 0.058599459 -1.5509247 1.0857171
13000 0.46433272 -2.090385 0.059665091 -1.5667742 0.97090005
14000 0.44532862 -2.0655988 0.059393868 -1.5612474 1.1164806
15000 0.45523926 -2.0718246 0.056724666 -1.56024 1.0877035
16000 0.46244762 -2.0767037 0.064385121 -1.5502564 0.98812624
17000 0.46314908 -2.0857805 0.067070535 -1.5559468 0.94844275
18000 0.45 -2.1004858 0.062440373 -1.5884204 0.7444894
19000 0.45461444 -2.0745504 0.065328927 -1.5549859 0.9810655
20000 0.43132218 -2.0810153 0.063878005 -1.5861745 1.0115249
21000 0.45278155 -2.0976147 0.061040123 -1.5841704 0.87450921
22000 0.4413178 -2.0849706 0.05514809 -1.5888725 0.86794005
23000 0.4514062 -2.0698222 0.061531604 -1.5572605 1.0659691
24000 0.44685643 -2.0970941 0.057566091 -1.593044 0.88412737
25000 0.45304563 -2.1059193 0.067469611 -1.5857816 0.75590379
26000 0.43665864 -2.0781503 0.060302863 -1.5815527 1.0518426
27000 0.439842 -2.0820662 0.055355535 -1.5872352 1.02679
28000 0.45421836 -2.0958012 0.068552595 -1.5734087 0.93876409
29000 0.46710017 -2.0981517 0.054218079 -1.5772227 0.89764204
30000 0.43140661 -2.0930753 0.05639766 -1.6056305 0.75868765
31000 0.46278553 -2.1008921 0.05712374 -1.5813685 0.82007867
32000 0.46400002 -2.1263545 0.063574225 -1.599167 0.67935923
33000 0.43939072 -2.0940879 0.061376643 -1.5936867 0.78873715
34000 0.45175636 -2.1132311 0.062639359 -1.5992119 0.71670369
35000 0.44545357 -2.113453 0.065502953 -1.6028677 0.77337903
36000 0.43878041 -2.1101296 0.067575973 -1.6041389 0.5702654
37000 0.45726864 -2.0963464 0.063544674 -1.5759142 0.77408424
38000 0.46058278 -2.0960925 0.060468593 -1.5754249 0.91253803
39000 0.43612306 -2.088217 0.061585534 -1.5908718 0.80977481
40000 0.45643431 -2.1078785 0.061223384 -1.5906012 0.90050763
41000 0.45499013 -2.097803 0.060801097 -1.5823909 0.7724239
42000 0.44008414 -2.1073806 0.059385138 -1.6082781 0.76677042
43000 0.46520882 -2.1288778 0.053657089 -1.6103996 0.57206053
44000 0.44575963 -2.0863972 0.055762678 -1.5852464 0.92852911
45000 0.44272361 -2.1039527 0.05307631 -1.6085217 0.76464969
46000 0.44274241 -2.100733 0.065427251 -1.5929323 0.74550533
47000 0.44675956 -2.1111981 0.06130925 -1.6035016 0.72023447
48000 0.46850415 -2.1097324 0.052877281 -1.5887414 0.5836148
49000 0.46175146 -2.1056078 0.052122205 -1.5921189 0.73350989
50000 0.46143089 -2.0950096 0.05966393 -1.5742993 0.79335455
51000 0.44992091 -2.1092625 0.055443473 -1.604273 0.71374923
52000 0.44053251 -2.0903005 0.054677072 -1.595458 0.7414373
53000 0.44967972 -2.1071504 0.057337448 -1.6005079 0.63579953
54000 0.45717923 -2.1109235 0.055545674 -1.5985796 0.60432994
55000 0.4672155 -2.1209866 0.051378124 -1.6027823 0.70136422
56000 0.44691536 -2.1207875 0.058716627 -1.615528 0.72583043
57000 0.44378225 -2.1063669 0.056356727 -1.6065978 0.61593243
58000 0.44119675 -2.1123324 0.061570128 -1.6099332 0.80512516
59000 0.44879198 -2.0998451 0.052529358 -1.5988977 0.81118174
60000 0.46206126 -2.1178369 0.06448607 -1.5916746 0.63817566
Loop time of 28.7051 on 4 procs for 60000 steps with 1200 atoms
Pair time (%) = 5.05108 (17.5965)
Bond time (%) = 0.344917 (1.20159)
Neigh time (%) = 0.827161 (2.88159)
Comm time (%) = 18.4397 (64.2386)
Outpt time (%) = 0.268331 (0.934785)
Other time (%) = 3.77385 (13.147)
Nlocal: 300 ave 304 max 288 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Nghost: 207.5 ave 213 max 199 min
Histogram: 1 0 0 0 0 0 1 1 0 1
Neighs: 2404.5 ave 2529 max 2304 min
Histogram: 1 0 0 1 1 0 0 0 0 1
Total # of neighbors = 9618
Ave neighs/atom = 8.015
Ave special neighs/atom = 0.5
Neighbor list builds = 4886
Dangerous builds = 0
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