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examples/micelle/log.micelle.10Sep10.linux.1
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LAMMPS (10 Sep 2010)
# 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 * * 0.0 1.12246
bond_style harmonic
bond_coeff 1 50.0 0.75
velocity all create 0.45 2349852
variable prefactor equal 1.0+elapsed*(20.0-1.0)/1000
fix 1 all nve
fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0
fix 3 all adapt 1 pair soft a * * v_prefactor
fix 4 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 0.296988 on 1 procs for 1000 steps with 1200 atoms
Pair time (%) = 0.200635 (67.5565)
Bond time (%) = 0.0198748 (6.69213)
Neigh time (%) = 0.0258307 (8.69757)
Comm time (%) = 0.00606823 (2.04326)
Outpt time (%) = 0.000342131 (0.1152)
Other time (%) = 0.0442374 (14.8953)
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
unfix 3
# 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 = 2.04338 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686
1000 0.45 -1.9727752 0.05861303 -1.4645372 1.9980559
2000 0.46587559 -2.0010695 0.060132019 -1.4754502 1.6451314
3000 0.45 -2.0239533 0.060188604 -1.5141397 1.3362681
4000 0.44834861 -2.017092 0.075251306 -1.4938657 1.3591114
5000 0.46547677 -2.0295012 0.06522447 -1.4991878 1.4829383
6000 0.45112324 -2.0400767 0.057098347 -1.532231 1.3518067
7000 0.44247078 -2.0322979 0.061094323 -1.5291015 1.3509414
8000 0.44140196 -2.0331192 0.05744003 -1.5346451 1.3707189
9000 0.45834759 -2.0515773 0.064928813 -1.5286828 1.145884
10000 0.44422962 -2.0520572 0.064728062 -1.5434697 1.0352924
11000 0.44657877 -2.0576388 0.060199889 -1.5512323 1.0720569
12000 0.45932682 -2.0703871 0.063351227 -1.5480918 1.0967735
13000 0.44237042 -2.0576326 0.068901547 -1.5467293 1.1195422
14000 0.46121453 -2.0665558 0.055978332 -1.5497473 1.1175972
15000 0.45747219 -2.0779313 0.060680029 -1.5601603 0.99866486
16000 0.45429178 -2.0845936 0.056184721 -1.5744956 0.91128707
17000 0.45003817 -2.0771509 0.06367887 -1.5638089 1.0122036
18000 0.43888179 -2.0846743 0.06944096 -1.5767173 0.971981
19000 0.44335805 -2.0612088 0.058067557 -1.5601527 0.99290954
20000 0.4506188 -2.1018273 0.05802854 -1.5935555 0.76679566
21000 0.45936109 -2.0845223 0.065767359 -1.5597766 0.91857679
22000 0.45828878 -2.0702734 0.063718131 -1.5486484 1.0969511
23000 0.44804616 -2.0818323 0.067842002 -1.5663175 0.89004476
24000 0.45413437 -2.0920704 0.054952858 -1.5833616 0.80823231
25000 0.45091841 -2.0934074 0.058857672 -1.5840071 0.97464475
26000 0.45883711 -2.1026861 0.065370285 -1.5788611 0.84967846
27000 0.43566393 -2.0958727 0.063741443 -1.5968303 0.81983036
28000 0.44046192 -2.0986493 0.055330217 -1.6032243 0.90370082
29000 0.44029391 -2.1000906 0.061396091 -1.5987675 0.79211615
30000 0.4371858 -2.0881128 0.05257556 -1.5987158 0.75023874
31000 0.46815272 -2.1054823 0.06284246 -1.5748772 0.87763011
32000 0.437177 -2.0852561 0.062964736 -1.5854787 1.0251783
33000 0.45710857 -2.1060149 0.067344455 -1.5819428 0.75532522
34000 0.4579388 -2.0999311 0.056482819 -1.5858911 0.69171145
35000 0.45761944 -2.0965841 0.060166016 -1.57918 0.74063424
36000 0.45029618 -2.0865974 0.051546598 -1.5851299 0.85273679
37000 0.45396896 -2.109932 0.058733613 -1.5976078 0.58197256
38000 0.44507197 -2.1117681 0.061283206 -1.6057838 0.64866585
39000 0.45121883 -2.100855 0.062691498 -1.5873207 0.75821877
40000 0.4427874 -2.1036896 0.054300413 -1.6069708 0.8444976
41000 0.43711084 -2.1034438 0.057613878 -1.6090834 0.68362843
42000 0.45397342 -2.1247332 0.065573339 -1.6055648 0.6910664
43000 0.46822343 -2.1242114 0.050835039 -1.6055432 0.65559737
44000 0.45 -2.1041756 0.068284127 -1.5862665 0.65389608
45000 0.44692359 -2.1187515 0.065054942 -1.6071454 0.73631867
46000 0.45 -2.1312623 0.053036678 -1.6286007 0.61134132
47000 0.45 -2.1058191 0.059512612 -1.5966815 0.68403253
48000 0.45 -2.1089791 0.061279964 -1.5980742 0.55935538
49000 0.44985379 -2.1086199 0.06208867 -1.5970524 0.73999748
50000 0.45655588 -2.1056744 0.055013138 -1.5944858 0.81660096
51000 0.45156245 -2.1008465 0.063727798 -1.5859326 0.82015936
52000 0.44546442 -2.1135816 0.058084069 -1.6104043 0.65777603
53000 0.46298329 -2.1386912 0.0609544 -1.6151393 0.57284818
54000 0.45060418 -2.1256349 0.056545594 -1.6188607 0.67817929
55000 0.44259009 -2.1078309 0.057601584 -1.608008 0.6154451
56000 0.4422812 -2.1129054 0.058954254 -1.6120385 0.71532785
57000 0.45359829 -2.1296397 0.063847735 -1.6125716 0.55207492
58000 0.46008134 -2.1414051 0.057599187 -1.6241079 0.44207558
59000 0.45426598 -2.1129681 0.05234106 -1.6067396 0.69726167
60000 0.43676084 -2.1377437 0.063677824 -1.637669 0.59828188
Loop time of 24.3796 on 1 procs for 60000 steps with 1200 atoms
Pair time (%) = 17.158 (70.3785)
Bond time (%) = 1.17492 (4.81926)
Neigh time (%) = 2.73772 (11.2295)
Comm time (%) = 0.51412 (2.10881)
Outpt time (%) = 0.220003 (0.902406)
Other time (%) = 2.57486 (10.5615)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 406 ave 406 max 406 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 9908 ave 9908 max 9908 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 9908
Ave neighs/atom = 8.25667
Ave special neighs/atom = 0.5
Neighbor list builds = 4886
Dangerous builds = 0

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LAMMPS (10 Sep 2010)
# 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 * * 0.0 1.12246
bond_style harmonic
bond_coeff 1 50.0 0.75
velocity all create 0.45 2349852
variable prefactor equal 1.0+elapsed*(20.0-1.0)/1000
fix 1 all nve
fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0
fix 3 all adapt 1 pair soft a * * v_prefactor
fix 4 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 0.112877 on 4 procs for 1000 steps with 1200 atoms
Pair time (%) = 0.0499243 (44.2288)
Bond time (%) = 0.0051744 (4.58409)
Neigh time (%) = 0.00657898 (5.82843)
Comm time (%) = 0.0328049 (29.0624)
Outpt time (%) = 0.00137478 (1.21794)
Other time (%) = 0.01702 (15.0783)
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
unfix 3
# 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 -1.9727835 0.05861666 -1.4645418 1.9980702
2000 0.46517822 -1.9780359 0.067948374 -1.445297 1.6965722
3000 0.44442239 -2.0071128 0.06120835 -1.5018524 1.5222883
4000 0.456308 -2.0153434 0.068213403 -1.4912023 1.3436315
5000 0.45229687 -2.0329915 0.065645602 -1.5154259 1.3436126
6000 0.46701618 -2.0356824 0.058021883 -1.5110335 1.2118104
7000 0.45362932 -2.0410707 0.052825913 -1.5349935 1.2114606
8000 0.45330066 -2.0560304 0.064359835 -1.5387477 1.1605865
9000 0.44442449 -2.0424175 0.058181773 -1.5401815 1.3190707
10000 0.46232512 -2.0463389 0.057161043 -1.527238 1.2070304
11000 0.44942662 -2.0701128 0.061226132 -1.5598346 1.1178151
12000 0.45601961 -2.0723253 0.059483024 -1.5572027 1.0316073
13000 0.45362657 -2.0630142 0.060128442 -1.5496372 0.9455288
14000 0.43808761 -2.0810282 0.059128884 -1.5841768 0.81637225
15000 0.45358991 -2.0708073 0.059724848 -1.5578706 0.97357454
16000 0.44935223 -2.0692994 0.051726351 -1.5685953 1.0546408
17000 0.45483699 -2.0843859 0.064229583 -1.5656983 1.0315804
18000 0.45321723 -2.0971259 0.062856742 -1.5814296 0.8064773
19000 0.44605522 -2.0879682 0.053946638 -1.5883381 0.90406663
20000 0.43883059 -2.0866775 0.065276391 -1.5829362 0.85370633
21000 0.45545364 -2.101552 0.062142765 -1.5843352 0.81845553
22000 0.45522151 -2.0828807 0.067256218 -1.5607823 0.9706995
23000 0.4650054 -2.0787018 0.059805932 -1.554278 1.0704161
24000 0.46474788 -2.0971913 0.059949964 -1.5728808 0.84000607
25000 0.45575402 -2.092695 0.054822549 -1.5824982 0.84453305
26000 0.44899326 -2.0874465 0.064886311 -1.5739411 0.89968195
27000 0.45053157 -2.0799405 0.054863749 -1.5749207 0.90453322
28000 0.45323794 -2.0874733 0.06139382 -1.5732192 0.81255445
29000 0.45236043 -2.0802746 0.062148229 -1.5661429 0.9286698
30000 0.45228211 -2.0817408 0.057599616 -1.5722359 0.8828485
31000 0.46130206 -2.0996882 0.064059349 -1.5747112 0.72706411
32000 0.44534262 -2.1045296 0.060633126 -1.5989249 0.74293421
33000 0.45221806 -2.0870053 0.056047653 -1.5791165 0.76379253
34000 0.44398407 -2.1079801 0.066002834 -1.5983632 0.82114412
35000 0.45218038 -2.1020507 0.057932117 -1.5923151 0.60323129
36000 0.45 -2.0862438 0.06294955 -1.5736692 0.89405641
37000 0.46461064 -2.1168858 0.059082275 -1.5935801 0.66402939
38000 0.44611243 -2.1172658 0.064007093 -1.607518 0.60584348
39000 0.44502953 -2.1179471 0.055025825 -1.6182626 0.7442726
40000 0.4430766 -2.1093867 0.059208508 -1.6074708 0.72223244
41000 0.45769603 -2.1169038 0.061091289 -1.5984979 0.67027735
42000 0.44670519 -2.1172363 0.054443831 -1.6164595 0.63471914
43000 0.45577636 -2.1166993 0.063751464 -1.5975513 0.69416588
44000 0.45428732 -2.1087584 0.05642599 -1.5984236 0.68383294
45000 0.45738702 -2.1030486 0.052726869 -1.5933159 0.7233588
46000 0.45998025 -2.1142799 0.056695699 -1.5979873 0.58743722
47000 0.45197287 -2.1014927 0.060987432 -1.588909 0.72101434
48000 0.43822132 -2.1054338 0.068738038 -1.5988397 0.70635431
49000 0.44953933 -2.097976 0.053783258 -1.5950281 0.83327442
50000 0.43830319 -2.0898516 0.048393286 -1.6035203 0.77052441
51000 0.43608504 -2.0999577 0.060852704 -1.6033833 0.73608027
52000 0.4424344 -2.1028022 0.064831031 -1.5959055 0.76043239
53000 0.44681552 -2.0834716 0.056812197 -1.5802163 0.93109587
54000 0.44529438 -2.1224654 0.062327333 -1.6152148 0.72285005
55000 0.44057465 -2.1137836 0.061999177 -1.611577 0.67756677
56000 0.44316786 -2.1034592 0.055369897 -1.6052907 0.67310676
57000 0.45412509 -2.1243503 0.063043641 -1.60756 0.57719521
58000 0.43932103 -2.103872 0.061324794 -1.6035923 0.78396172
59000 0.44641652 -2.107381 0.054942721 -1.6063938 0.64141771
60000 0.45448663 -2.1393061 0.069265122 -1.6159331 0.66414458
Loop time of 8.72972 on 4 procs for 60000 steps with 1200 atoms
Pair time (%) = 4.26642 (48.8724)
Bond time (%) = 0.306471 (3.51067)
Neigh time (%) = 0.696416 (7.97753)
Comm time (%) = 2.43842 (27.9324)
Outpt time (%) = 0.188744 (2.16208)
Other time (%) = 0.833248 (9.54496)
Nlocal: 300 ave 317 max 286 min
Histogram: 1 1 0 0 0 0 1 0 0 1
Nghost: 217.25 ave 235 max 203 min
Histogram: 1 1 0 0 0 0 1 0 0 1
Neighs: 2408.75 ave 2478 max 2355 min
Histogram: 1 1 0 0 0 1 0 0 0 1
Total # of neighbors = 9635
Ave neighs/atom = 8.02917
Ave special neighs/atom = 0.5
Neighbor list builds = 4884
Dangerous builds = 0