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lammps/examples/micelle/log.micelle.5Oct07.linux.4
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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
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