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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4711 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-09-06 19:26:20 +00:00
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examples/micelle/log.micelle.15Jan10.linux.1
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LAMMPS (15 Jan 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 * * 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 = 1.84502 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 0.301682 on 1 procs for 1000 steps with 1200 atoms
Pair time (%) = 0.204479 (67.7796)
Bond time (%) = 0.0209711 (6.95138)
Neigh time (%) = 0.0269845 (8.94467)
Comm time (%) = 0.00632119 (2.09532)
Outpt time (%) = 0.000524998 (0.174024)
Other time (%) = 0.0424013 (14.055)
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
# 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 = 1.8908 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686
1000 0.45 -1.9727758 0.058613797 -1.464537 1.998053
2000 0.45803814 -1.9984977 0.062694933 -1.4781463 1.7315129
3000 0.46624713 -2.0185799 0.069836038 -1.4828853 1.5020593
4000 0.45012972 -2.006168 0.064393153 -1.4920202 1.4767926
5000 0.46196365 -2.0567172 0.066699906 -1.5284386 1.1268339
6000 0.45 -2.0591814 0.062020961 -1.5475355 1.0797679
7000 0.44362593 -2.0466179 0.058896178 -1.5444655 1.0728681
8000 0.45065313 -2.0609481 0.068418658 -1.5422519 1.0835299
9000 0.44155242 -2.0776834 0.055785846 -1.5807131 0.82286177
10000 0.44762153 -2.0483119 0.057340365 -1.543723 1.2259524
11000 0.45322883 -2.0585108 0.065200832 -1.5404588 1.0938845
12000 0.45282693 -2.0742526 0.053484344 -1.5683186 1.0548825
13000 0.44811417 -2.0722698 0.061190636 -1.5633384 0.86371623
14000 0.45267357 -2.0659936 0.054940783 -1.5587565 0.92761407
15000 0.44896831 -2.0752058 0.059925668 -1.566686 0.94061924
16000 0.45953334 -2.0931087 0.058009555 -1.5759487 0.84625127
17000 0.44995662 -2.0847462 0.050452102 -1.5847124 0.96100631
18000 0.45739331 -2.101492 0.06036243 -1.5841175 0.69446456
19000 0.44887595 -2.0943034 0.066050122 -1.5797514 0.75540833
20000 0.45905462 -2.1023075 0.060058982 -1.5835764 0.75179519
21000 0.46883786 -2.1182355 0.062900721 -1.5868877 0.77282793
22000 0.4560559 -2.1015963 0.063495616 -1.5824248 0.86600172
23000 0.45640268 -2.1075867 0.064542155 -1.5870222 0.73370907
24000 0.45 -2.1065318 0.049397443 -1.6075094 0.84626517
25000 0.45 -2.0857194 0.055972902 -1.5801215 0.93969443
26000 0.44850413 -2.0773257 0.058902506 -1.5702928 0.98237908
27000 0.46856927 -2.0973064 0.058368017 -1.5707596 0.85603299
28000 0.44525522 -2.0968671 0.063283899 -1.5886991 0.7993404
29000 0.45638316 -2.1092907 0.055771964 -1.5975159 0.57433646
30000 0.45 -2.1235249 0.060998134 -1.6129018 0.75530142
31000 0.46829655 -2.1047672 0.067281586 -1.5695794 0.54296769
32000 0.46343623 -2.0914714 0.062905716 -1.5655156 0.90434487
33000 0.45209082 -2.1114574 0.06074019 -1.5990031 0.75569413
34000 0.44996293 -2.1118757 0.065954435 -1.5963333 0.73750696
35000 0.44309965 -2.1030148 0.06003928 -1.6002451 0.81811923
36000 0.45 -2.1091671 0.059662597 -1.5998795 0.63079886
37000 0.45460619 -2.1127346 0.058860162 -1.5996471 0.61640207
38000 0.44152056 -2.1004059 0.054819676 -1.6044336 0.71518794
39000 0.45874705 -2.1229209 0.055625181 -1.608931 0.60949264
40000 0.43394783 -2.11415 0.053648543 -1.6269152 0.69860391
41000 0.44970943 -2.1066333 0.061024027 -1.5962746 0.83017551
42000 0.46023311 -2.1192165 0.062194296 -1.5971727 0.66110499
43000 0.45591723 -2.1017126 0.070550662 -1.5756246 0.68135287
44000 0.46283434 -2.1110389 0.053327083 -1.5952632 0.66357549
45000 0.45401 -2.1238788 0.060309349 -1.6099378 0.65151518
46000 0.4593864 -2.1394955 0.057830134 -1.6226618 0.49100335
47000 0.4405031 -2.1131773 0.057441828 -1.6155995 0.72333309
48000 0.4637942 -2.1409378 0.052092816 -1.6254373 0.57523954
49000 0.444648 -2.126653 0.060018479 -1.622357 0.57452183
50000 0.44334394 -2.1215725 0.067031875 -1.6115662 0.64718163
51000 0.46162112 -2.1231201 0.059062389 -1.6028213 0.63468203
52000 0.46243269 -2.1180374 0.05093419 -1.6050559 0.53088432
53000 0.45832084 -2.1313675 0.062742095 -1.6106865 0.45553423
54000 0.44433553 -2.1085275 0.061507184 -1.6030551 0.71517075
55000 0.4611309 -2.1363822 0.066904532 -1.608731 0.58943441
56000 0.44489324 -2.107822 0.066801718 -1.5964978 0.74796139
57000 0.43768433 -2.094493 0.060052937 -1.5971205 0.82357715
58000 0.44696352 -2.1157103 0.063405864 -1.6057134 0.70684157
59000 0.4409891 -2.1078956 0.056474079 -1.6107999 0.65763039
60000 0.46187249 -2.1310384 0.065640472 -1.6039103 0.57096922
Loop time of 24.5402 on 1 procs for 60000 steps with 1200 atoms
Pair time (%) = 17.1359 (69.8278)
Bond time (%) = 1.2103 (4.9319)
Neigh time (%) = 2.89374 (11.7918)
Comm time (%) = 0.508157 (2.07071)
Outpt time (%) = 0.220169 (0.897176)
Other time (%) = 2.57195 (10.4806)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 399 ave 399 max 399 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 9697 ave 9697 max 9697 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 9697
Ave neighs/atom = 8.08083
Ave special neighs/atom = 0.5
Neighbor list builds = 4900
Dangerous builds = 0

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LAMMPS (15 Jan 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 * * 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 0.422103 on 4 procs for 1000 steps with 1200 atoms
Pair time (%) = 0.0598437 (14.1775)
Bond time (%) = 0.00605959 (1.43557)
Neigh time (%) = 0.00810111 (1.91922)
Comm time (%) = 0.28385 (67.2466)
Outpt time (%) = 0.00778741 (1.84491)
Other time (%) = 0.0564613 (13.3762)
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 -1.9727849 0.058617203 -1.4645427 1.9980634
2000 0.45093719 -1.9962717 0.070386693 -1.4753236 1.6436638
3000 0.4544215 -2.0069479 0.068657003 -1.4842481 1.6503927
4000 0.44839737 -2.022972 0.06540733 -1.509541 1.3968322
5000 0.45 -2.0414494 0.057500939 -1.5343235 1.2450015
6000 0.4450037 -2.04625 0.060424514 -1.5411927 1.2332931
7000 0.46319922 -2.0596024 0.067478412 -1.5293108 1.0966108
8000 0.46881065 -2.0690103 0.056442214 -1.5441482 1.0674192
9000 0.45087174 -2.072932 0.062598562 -1.5598374 0.916121
10000 0.44047322 -2.0576255 0.063673004 -1.5538464 1.0432241
11000 0.44087647 -2.0589169 0.063799628 -1.5546082 0.95458227
12000 0.45573807 -2.0772484 0.059431371 -1.5624587 1.0381494
13000 0.45554512 -2.0890971 0.059624217 -1.5743074 0.94315809
14000 0.4389917 -2.0610431 0.058012292 -1.5644049 1.1845359
15000 0.46478659 -2.0897916 0.067915538 -1.5574768 0.83933971
16000 0.45679014 -2.090737 0.057052383 -1.5772751 0.80457837
17000 0.44920964 -2.082698 0.057377248 -1.5764854 0.92039045
18000 0.43767188 -2.0706894 0.072376797 -1.5610054 0.97848576
19000 0.44380988 -2.1058364 0.068462255 -1.5939341 0.78177431
20000 0.45653962 -2.0780705 0.062895536 -1.5590158 0.95158
21000 0.43932491 -2.0985718 0.060373029 -1.5992399 0.82464508
22000 0.44728457 -2.1107209 0.063621905 -1.6001871 0.8886952
23000 0.44706492 -2.0964631 0.05857864 -1.5911921 0.78137541
24000 0.45984191 -2.110263 0.054489723 -1.5963146 0.78852864
25000 0.45252667 -2.0956571 0.056000245 -1.5875073 0.84453758
26000 0.45803409 -2.1065466 0.050790105 -1.5981041 0.81049387
27000 0.44003487 -2.0883517 0.067910937 -1.5807726 1.0927234
28000 0.44584549 -2.1058951 0.056979643 -1.6034415 0.78768163
29000 0.45795828 -2.1072366 0.061978441 -1.5876815 0.79292991
30000 0.45840605 -2.1082952 0.059381222 -1.5908899 0.79296775
31000 0.44428325 -2.1056246 0.057458256 -1.6042533 0.80608751
32000 0.44400772 -2.0902087 0.055402393 -1.5911686 0.87080162
33000 0.45278092 -2.0995542 0.05809088 -1.5890597 0.80731429
34000 0.45327326 -2.1074312 0.062896029 -1.5916396 0.760965
35000 0.45251215 -2.0970109 0.06161947 -1.5832564 0.79294745
36000 0.45153246 -2.1051572 0.051680924 -1.6023201 0.75156398
37000 0.44533939 -2.1132587 0.052110178 -1.6161803 0.72064244
38000 0.43603492 -2.1014378 0.059021544 -1.6067447 0.82338068
39000 0.45305143 -2.1206743 0.062277405 -1.605723 0.59873829
40000 0.45621 -2.1368527 0.05977505 -1.6212478 0.58399364
41000 0.45504283 -2.1087845 0.056355252 -1.5977657 0.72638783
42000 0.45954415 -2.1123362 0.061093331 -1.5920817 0.7278692
43000 0.44488321 -2.1045287 0.062791722 -1.5972245 0.80239905
44000 0.45308438 -2.1075497 0.068332741 -1.5865101 0.75145967
45000 0.46009725 -2.1260005 0.070770984 -1.5955156 0.5359197
46000 0.44247342 -2.1056949 0.063778231 -1.599812 0.91686532
47000 0.46014658 -2.1130249 0.063842838 -1.589419 0.77300466
48000 0.43065047 -2.1020287 0.056682583 -1.6150546 0.91245098
49000 0.44149526 -2.110763 0.057680783 -1.6119549 0.66881354
50000 0.44543439 -2.106605 0.053489379 -1.6080524 0.77190332
51000 0.45 -2.107168 0.068200411 -1.5893426 0.75668676
52000 0.45866692 -2.1107565 0.065964347 -1.5865074 0.67864114
53000 0.44511806 -2.1056953 0.050439912 -1.6105082 0.82398579
54000 0.46789903 -2.1274239 0.051727898 -1.6081869 0.58742027
55000 0.45337499 -2.088621 0.059143611 -1.5764802 0.75384459
56000 0.45 -2.1067229 0.054812602 -1.6022853 0.73490649
57000 0.45354226 -2.1130707 0.055884338 -1.6040221 0.63994344
58000 0.46204122 -2.1122608 0.056022338 -1.5945823 0.82940264
59000 0.46735154 -2.1066865 0.055854119 -1.5838703 0.78068137
60000 0.43565459 -2.1185953 0.05996701 -1.6233367 0.7448742
Loop time of 28.0199 on 4 procs for 60000 steps with 1200 atoms
Pair time (%) = 4.99807 (17.8376)
Bond time (%) = 0.346922 (1.23813)
Neigh time (%) = 0.823902 (2.94042)
Comm time (%) = 17.9394 (64.024)
Outpt time (%) = 0.266054 (0.949519)
Other time (%) = 3.6455 (13.0104)
Nlocal: 300 ave 308 max 293 min
Histogram: 1 1 0 0 0 0 0 1 0 1
Nghost: 217.5 ave 224 max 204 min
Histogram: 1 0 0 0 0 0 0 1 0 2
Neighs: 2417.5 ave 2480 max 2333 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Total # of neighbors = 9670
Ave neighs/atom = 8.05833
Ave special neighs/atom = 0.5
Neighbor list builds = 4886
Dangerous builds = 0