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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@967 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-10-05 17:53:44 +00:00
parent befd8fee68
commit 133fbb4d92
87 changed files with 5902 additions and 5817 deletions
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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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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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examples/micelle/log.micelle.5Oct07.linux.1 Normal file
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LAMMPS (5 Oct 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 = 1.65429 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0.45 0.40003481 2.2200223e-06 0.84947453 0.78935018
50 0.47417944 0.67716204 0.057387153 1.2081359 1.3374428
100 0.45 0.73037684 0.054821983 1.2346363 2.3192865
150 0.67532546 0.72388376 0.043478036 1.4418431 2.8741848
200 0.45 0.78466058 0.076912805 1.3110109 3.0409372
250 0.66488946 0.69771453 0.081047682 1.4428206 3.6911924
300 0.45 0.76794745 0.066716745 1.2841017 3.7855266
350 0.67629601 0.62549506 0.072636862 1.3735826 4.2848322
400 0.45 0.68493339 0.090717081 1.225088 4.4713609
450 0.56732174 0.64322231 0.080690687 1.2905256 4.7372687
500 0.45 0.64764573 0.078468194 1.1755514 4.7911172
550 0.56476697 0.58160926 0.080519682 1.22619 4.9721793
600 0.45 0.58331363 0.088243449 1.1209946 5.131088
650 0.5229482 0.54530348 0.09321673 1.1608147 5.2637478
700 0.45 0.52374674 0.085166964 1.0583512 5.2922505
750 0.51528063 0.48974532 0.086434828 1.0908167 5.3858022
800 0.45 0.50467091 0.090255509 1.0443639 5.5801625
850 0.4950534 0.48512921 0.091950432 1.0715142 5.6661389
900 0.45 0.48352312 0.097223467 1.0301841 5.7149691
950 0.49451225 0.46619517 0.094098428 1.0541877 5.8766965
1000 0.45 0.46260893 0.10106179 1.0131082 5.8616912
Loop time of 0.299572 on 1 procs for 1000 steps with 1200 atoms
Pair time (%) = 0.20294 (67.7435)
Bond time (%) = 0.020797 (6.94224)
Neigh time (%) = 0.0272005 (9.07977)
Comm time (%) = 0.00607586 (2.02818)
Outpt time (%) = 0.000560284 (0.187028)
Other time (%) = 0.0419979 (14.0193)
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 = 1.73821 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0.45 -1.6864322 0.10106179 -1.1359329 3.7913551
1000 0.44913703 -1.9350593 0.071369049 -1.4151147 2.1470317
2000 0.46990408 -1.9863161 0.065077829 -1.4519216 1.6695179
3000 0.45096845 -2.0130162 0.061423646 -1.5011878 1.5489907
4000 0.4496134 -1.9991224 0.056693551 -1.4933774 1.5523766
5000 0.45935435 -2.0241729 0.065531769 -1.499861 1.3256492
6000 0.45626587 -2.0230661 0.060868899 -1.5065016 1.4541788
7000 0.46322362 -2.0578954 0.058349198 -1.5369017 1.2398016
8000 0.45253301 -2.0527631 0.069121572 -1.5316742 1.1230521
9000 0.45 -2.0616322 0.059639854 -1.5525549 1.0931151
10000 0.45473743 -2.0680168 0.062865722 -1.5509821 1.0393117
11000 0.46282597 -2.0645336 0.061660553 -1.5406256 1.0473486
12000 0.45729042 -2.0903864 0.053745705 -1.5799219 0.99522961
13000 0.45 -2.0993317 0.063786977 -1.5861073 0.81046383
14000 0.44464915 -2.0836131 0.061515258 -1.5780045 0.91036442
15000 0.45077322 -2.1026035 0.064321304 -1.5880724 0.72445371
16000 0.43806107 -2.0796558 0.056496971 -1.5856453 0.81980005
17000 0.44674015 -2.0942208 0.060106495 -1.5879326 0.88506041
18000 0.4517901 -2.0923656 0.051892418 -1.5892478 0.88650049
19000 0.45452903 -2.1066926 0.064413446 -1.5883183 0.70616051
20000 0.46590873 -2.1035695 0.049979109 -1.588264 0.68424889
21000 0.46952716 -2.1025765 0.05919241 -1.5744438 0.70616051
22000 0.4439583 -2.1004401 0.064237519 -1.5927993 0.70386205
23000 0.43508823 -2.0895563 0.067366868 -1.5876451 0.78908122
24000 0.43586625 -2.0944908 0.061850537 -1.5973188 0.75354904
25000 0.46055804 -2.0980569 0.057842949 -1.5802316 0.78832968
26000 0.44612123 -2.0803277 0.057849021 -1.5769151 0.88337838
27000 0.44546513 -2.0816879 0.060389445 -1.5763901 0.85808583
28000 0.43991361 -2.1030181 0.059409891 -1.6042445 0.71982555
29000 0.44356162 -2.1096901 0.052709226 -1.6139737 0.64555675
30000 0.43167655 -2.0778243 0.063810749 -1.5828766 0.94008105
31000 0.46020547 -2.0996246 0.055929654 -1.5840647 0.78413535
32000 0.44053792 -2.1146449 0.066783802 -1.6078738 0.80809122
33000 0.46051154 -2.1125835 0.054178744 -1.5984689 0.63733653
34000 0.4385451 -2.09542 0.058510448 -1.5989126 0.65064895
35000 0.44884027 -2.1147487 0.062438249 -1.6040312 0.74279786
36000 0.45524152 -2.1236253 0.056937704 -1.6120151 0.57159807
37000 0.45 -2.1085043 0.055110778 -1.603956 0.75114055
38000 0.43889198 -2.1102778 0.062986806 -1.6089476 0.63880845
39000 0.46777901 -2.1265214 0.053125894 -1.6062012 0.63053536
40000 0.45690015 -2.1199761 0.054748517 -1.6088985 0.68532972
41000 0.45311829 -2.0896266 0.051934484 -1.5851402 0.96365527
42000 0.45921622 -2.1034581 0.060948692 -1.5838672 0.73506328
43000 0.45 -2.1082479 0.056762774 -1.6020476 0.72674441
44000 0.4336231 -2.0956954 0.058341601 -1.6042727 0.74559009
45000 0.44994151 -2.1060939 0.057939004 -1.5987759 0.80070112
46000 0.44025695 -2.1197274 0.053721478 -1.6262993 0.6154191
47000 0.43248313 -2.1228046 0.062087253 -1.6287748 0.63193935
48000 0.44731445 -2.1105501 0.057531307 -1.6062635 0.67718731
49000 0.43994092 -2.1055833 0.05429976 -1.6118925 0.77492942
50000 0.44810318 -2.1233595 0.060967052 -1.6148494 0.59090715
51000 0.44881752 -2.102071 0.054986409 -1.5988281 0.59834463
52000 0.45426625 -2.1169037 0.058260039 -1.6049453 0.68188266
53000 0.45073048 -2.1230063 0.056513588 -1.6163256 0.62426353
54000 0.44959432 -2.1222829 0.063811706 -1.6094389 0.54386719
55000 0.45132261 -2.1279628 0.064303102 -1.6129012 0.64603693
56000 0.43984398 -2.1089368 0.073286695 -1.596356 0.68889946
57000 0.44087794 -2.1314477 0.062602042 -1.6285188 0.58345594
58000 0.45 -2.1366398 0.055525068 -1.6316773 0.46829877
59000 0.45897732 -2.1226343 0.055496441 -1.6087343 0.62440113
60000 0.46465277 -2.1313407 0.05734796 -1.6099208 0.4918466
Loop time of 25.4601 on 1 procs for 60000 steps with 1200 atoms
Pair time (%) = 17.8533 (70.1228)
Bond time (%) = 1.24497 (4.88989)
Neigh time (%) = 3.0618 (12.0259)
Comm time (%) = 0.531314 (2.08685)
Outpt time (%) = 0.200944 (0.789252)
Other time (%) = 2.56771 (10.0852)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 402 ave 402 max 402 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 9819 ave 9819 max 9819 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 9819
Ave neighs/atom = 8.1825
Ave special neighs/atom = 0.5
Neighbor list builds = 4883
Dangerous builds = 0

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examples/micelle/log.micelle.5Oct07.linux.4 Normal file
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LAMMPS (5 Oct 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 = 1.73333 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0.45 0.40003481 2.2200223e-06 0.84947453 0.78935018
50 0.47417944 0.67716204 0.057387153 1.2081359 1.3374428
100 0.45 0.73037684 0.054821983 1.2346363 2.3192865
150 0.67532546 0.72388376 0.043478036 1.4418431 2.8741848
200 0.45 0.78466058 0.076912805 1.3110109 3.0409372
250 0.66488946 0.69771453 0.081047682 1.4428206 3.6911924
300 0.45 0.76794745 0.066716745 1.2841017 3.7855266
350 0.67629601 0.62549506 0.072636862 1.3735826 4.2848322
400 0.45 0.68493339 0.090717081 1.225088 4.4713609
450 0.56732174 0.64322231 0.080690687 1.2905256 4.7372687
500 0.45 0.64764573 0.078468194 1.1755514 4.7911172
550 0.56476697 0.58160926 0.080519682 1.22619 4.9721793
600 0.45 0.58331363 0.088243449 1.1209946 5.131088
650 0.5229482 0.54530348 0.09321673 1.1608147 5.2637478
700 0.45 0.52374674 0.085166964 1.0583512 5.2922505
750 0.51528063 0.48974532 0.086434828 1.0908167 5.3858022
800 0.45 0.50467091 0.090255509 1.0443639 5.5801625
850 0.4950534 0.48512921 0.091950432 1.0715142 5.6661389
900 0.45 0.48352312 0.097223467 1.0301841 5.7149691
950 0.49451225 0.46619517 0.094098428 1.0541877 5.8766965
1000 0.45 0.46260893 0.10106179 1.0131082 5.8616912
Loop time of 0.460497 on 4 procs for 1000 steps with 1200 atoms
Pair time (%) = 0.0569301 (12.3627)
Bond time (%) = 0.00555593 (1.20651)
Neigh time (%) = 0.00780004 (1.69383)
Comm time (%) = 0.317558 (68.9598)
Outpt time (%) = 0.0093832 (2.03762)
Other time (%) = 0.0632702 (13.7395)
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 = 1.74489 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0.45 -1.6864322 0.10106179 -1.1359329 3.7913551
1000 0.44913925 -1.9350607 0.071368027 -1.4151148 2.1469799
2000 0.46330233 -2.0109066 0.060062476 -1.4881209 1.5324898
3000 0.45558043 -2.0007635 0.059797299 -1.4859552 1.5702601
4000 0.45220563 -2.0072356 0.056527027 -1.4990682 1.638398
5000 0.44785006 -2.0311932 0.060134137 -1.5237688 1.230184
6000 0.45771088 -2.0463288 0.069315928 -1.5198741 1.2460547
7000 0.46138508 -2.0487713 0.057977884 -1.529985 1.2468528
8000 0.44559611 -2.0638065 0.062625272 -1.5561421 1.20002
9000 0.45 -2.061874 0.056615058 -1.5558214 1.1272832
10000 0.45166111 -2.0830577 0.057737309 -1.5742238 0.97887077
11000 0.44698685 -2.069784 0.055068221 -1.5682876 1.0177951
12000 0.46301669 -2.0580068 0.055605722 -1.5399631 1.1559766
13000 0.44484462 -2.0819608 0.061742828 -1.5759295 0.93700282
14000 0.44041342 -2.0635971 0.057739522 -1.5659947 1.0577447
15000 0.44729718 -2.0913481 0.065605983 -1.579004 0.87294698
16000 0.44435529 -2.0663697 0.060050789 -1.5625191 1.0631116
17000 0.44386777 -2.0903336 0.059516752 -1.587504 0.81739013
18000 0.45689902 -2.0971983 0.054107571 -1.5867628 0.71897374
19000 0.4472909 -2.0884034 0.058274968 -1.5833967 0.95673839
20000 0.44814664 -2.0845781 0.048930184 -1.5880615 0.80827939
21000 0.44928982 -2.1002512 0.053169424 -1.5983536 0.87819514
22000 0.44789387 -2.0897931 0.052822646 -1.5896365 0.98715706
23000 0.4433766 -2.0885794 0.066555201 -1.5792019 0.89898598
24000 0.44312667 -2.0861432 0.063151224 -1.5804193 0.95502225
25000 0.44098155 -2.0862551 0.059710845 -1.5861139 0.91917278
26000 0.45495856 -2.1061747 0.062767897 -1.5890169 0.77211421
27000 0.4594986 -2.0958799 0.055287838 -1.5816679 0.71488348
28000 0.4575183 -2.1105669 0.057934393 -1.5956861 0.73787599
29000 0.45421662 -2.0756975 0.057553024 -1.5644956 0.74039524
30000 0.4585136 -2.1105471 0.065985026 -1.5866216 0.73259472
31000 0.44753589 -2.0917336 0.063360868 -1.5813962 0.84906857
32000 0.44032392 -2.0946933 0.062048876 -1.5928709 0.85477256
33000 0.46201854 -2.1053574 0.05975115 -1.5841652 0.83818932
34000 0.44113983 -2.0919028 0.057435684 -1.5938787 0.85594396
35000 0.44618448 -2.1018231 0.067168229 -1.5890281 0.83395278
36000 0.44369159 -2.1069618 0.062019195 -1.6018056 0.78846571
37000 0.45 -2.1114624 0.058110601 -1.6039143 0.7636489
38000 0.4467252 -2.1236195 0.05737899 -1.6200737 0.66412548
39000 0.45340978 -2.0949326 0.064106121 -1.5779835 0.78205295
40000 0.45764316 -2.1083827 0.067605249 -1.5837063 0.52832333
41000 0.44990529 -2.1093636 0.060159079 -1.5998616 0.73739844
42000 0.43206581 -2.11498 0.0601205 -1.6233338 0.62095123
43000 0.45994792 -2.1258732 0.066327507 -1.6001727 0.65184873
44000 0.44630971 -2.1233109 0.060169292 -1.6173898 0.40001409
45000 0.46411804 -2.0884843 0.059218361 -1.5657281 0.79695879
46000 0.43537118 -2.0998107 0.059065989 -1.6059177 0.81031265
47000 0.43358801 -2.0923508 0.063011733 -1.5962931 0.80685805
48000 0.43269029 -2.1137973 0.064359382 -1.6172885 0.58880044
49000 0.45152462 -2.1061598 0.051956693 -1.6032429 0.60144086
50000 0.44478646 -2.1149128 0.061234138 -1.6094482 0.6469632
51000 0.45019705 -2.1220268 0.060861152 -1.6115313 0.64270507
52000 0.43441062 -2.1002627 0.061381281 -1.6050138 0.59292368
53000 0.45987875 -2.1235389 0.061089767 -1.6031452 0.63069651
54000 0.46481074 -2.1279595 0.064073893 -1.5996559 0.51751117
55000 0.44094766 -2.1099173 0.060438881 -1.609082 0.74322185
56000 0.46544759 -2.1154714 0.05368944 -1.5969162 0.69683289
57000 0.44210658 -2.1087889 0.061886033 -1.6053489 0.74955564
58000 0.44315581 -2.1143795 0.062404579 -1.609373 0.69155981
59000 0.44795459 -2.120618 0.061673573 -1.6115498 0.70340021
60000 0.44468469 -2.1226864 0.068304275 -1.6102533 0.67010695
Loop time of 29.1069 on 4 procs for 60000 steps with 1200 atoms
Pair time (%) = 4.885 (16.783)
Bond time (%) = 0.333251 (1.14492)
Neigh time (%) = 0.788879 (2.71028)
Comm time (%) = 18.8174 (64.6494)
Outpt time (%) = 0.228079 (0.783592)
Other time (%) = 4.05426 (13.9288)
Nlocal: 300 ave 308 max 294 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Nghost: 221.75 ave 228 max 206 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs: 2402.25 ave 2457 max 2258 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Total # of neighbors = 9609
Ave neighs/atom = 8.0075
Ave special neighs/atom = 0.5
Neighbor list builds = 4871
Dangerous builds = 0