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lammps/examples/micelle/log.5Oct16.micelle.g++.4
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LAMMPS (5 Oct 2016)
# 2d micelle simulation
dimension 2
neighbor 0.3 bin
neigh_modify delay 5
atom_style bond
# Soft potential push-off
read_data data.micelle
orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1)
2 by 2 by 1 MPI processor grid
reading atoms ...
1200 atoms
scanning bonds ...
1 = max bonds/atom
reading bonds ...
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 ramp(1.0,20.0)
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
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 5 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.42246
ghost atom cutoff = 1.42246
binsize = 0.71123 -> bins = 51 51 1
Memory usage per processor = 3.55365 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 0.0670803 on 4 procs for 1000 steps with 1200 atoms
Performance: 6440046.660 tau/day, 14907.515 timesteps/s
98.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.033971 | 0.034628 | 0.036162 | 0.5 | 51.62
Bond | 0.001687 | 0.0017596 | 0.0018852 | 0.2 | 2.62
Neigh | 0.0068789 | 0.0069902 | 0.0070932 | 0.1 | 10.42
Comm | 0.011152 | 0.012883 | 0.013872 | 0.9 | 19.20
Output | 0.00035501 | 0.00038034 | 0.00044274 | 0.2 | 0.57
Modify | 0.0065997 | 0.0067009 | 0.0068605 | 0.1 | 9.99
Other | | 0.003738 | | | 5.57
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 2000 dump.micelle
#dump 2 all image 2000 image.*.jpg type type zoom 1.6
#dump_modify 2 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75
#dump 3 all movie 2000 movie.mpg type type zoom 1.6
#dump_modify 3 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75
reset_timestep 0
run 60000
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 5 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 26 26 1
Memory usage per processor = 3.55365 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686
1000 0.45 -1.9727663 0.058608449 -1.4645328 1.9982389
2000 0.45428051 -1.9704547 0.062434911 -1.4541178 1.7134222
3000 0.46748648 -2.0088544 0.065086237 -1.4766712 1.4648627
4000 0.45608936 -2.032563 0.057148422 -1.5197053 1.3833681
5000 0.46134038 -2.0250107 0.061983009 -1.5020718 1.3378201
6000 0.45254634 -2.0414745 0.071656389 -1.5176489 1.2670697
7000 0.46380932 -2.0463598 0.060057501 -1.5228795 1.1029258
8000 0.46495917 -2.0570216 0.058074076 -1.5343758 1.1187483
9000 0.45771237 -2.0510911 0.061803881 -1.5319563 1.1540073
10000 0.45 -2.0568306 0.06114562 -1.54606 1.128504
11000 0.43977142 -2.0442503 0.061128391 -1.543717 1.2268919
12000 0.4412548 -2.051046 0.065150223 -1.5450087 1.0681597
13000 0.46384147 -2.0657072 0.064678941 -1.5375734 0.99078604
14000 0.43330137 -2.0693058 0.06542588 -1.5709397 1.0252118
15000 0.44825078 -2.078972 0.059800283 -1.5712944 0.76305383
16000 0.45607271 -2.085101 0.058347214 -1.5710611 0.99903698
17000 0.45329523 -2.0865426 0.057674526 -1.5759505 0.90245709
18000 0.46719329 -2.076619 0.062698678 -1.5471164 0.95433376
19000 0.45253889 -2.0741652 0.06154596 -1.5604575 1.0606446
20000 0.43708811 -2.1005493 0.063453064 -1.6003723 0.65980174
21000 0.43630563 -2.0780131 0.05595505 -1.586116 0.86690426
22000 0.44050783 -2.0766368 0.057980992 -1.578515 0.99638367
23000 0.44657992 -2.0731942 0.058890194 -1.5680963 0.92620975
24000 0.45645869 -2.0957688 0.065464986 -1.5742255 0.88631971
25000 0.46007071 -2.0928226 0.058133397 -1.5750019 0.75468418
26000 0.46316546 -2.0945456 0.064110354 -1.5676557 0.84437166
27000 0.44780223 -2.0966995 0.063284428 -1.585986 0.89645525
28000 0.43945645 -2.0909433 0.062357411 -1.5894957 0.92336874
29000 0.44332217 -2.0885003 0.063832997 -1.5817146 0.86508766
30000 0.44865024 -2.0899642 0.057319345 -1.5843685 0.76862889
31000 0.45702135 -2.0941006 0.059669304 -1.5777908 0.76171188
32000 0.46630168 -2.1066612 0.051622888 -1.5891252 0.72214981
33000 0.44966822 -2.1086408 0.061298737 -1.5980486 0.7056562
34000 0.45599464 -2.11216 0.045835595 -1.6107098 0.75827582
35000 0.44021366 -2.1082791 0.066290667 -1.6021416 0.85079438
36000 0.46531913 -2.1228506 0.054779097 -1.6031402 0.60391389
37000 0.44777064 -2.1193684 0.062074675 -1.6098962 0.68654583
38000 0.46608897 -2.1243843 0.052889984 -1.6057938 0.6517974
39000 0.44921432 -2.1050268 0.059790015 -1.5963968 0.74248261
40000 0.44407222 -2.0930539 0.055687841 -1.5936639 0.69821332
41000 0.4377755 -2.0929451 0.056403441 -1.599131 0.90040574
42000 0.46403029 -2.1245032 0.058491534 -1.6023681 0.6984091
43000 0.45456147 -2.0966395 0.055922733 -1.5865341 0.86499812
44000 0.45619203 -2.1150101 0.054818604 -1.6043796 0.71197595
45000 0.44806278 -2.1067617 0.057539822 -1.6015324 0.7644258
46000 0.46326243 -2.1204997 0.060566953 -1.5970563 0.68822898
47000 0.43464277 -2.1257611 0.069053137 -1.6224273 0.60024032
48000 0.46986944 -2.1245871 0.058768355 -1.5963409 0.58191819
49000 0.4428734 -2.1203847 0.059089451 -1.6187909 0.60806508
50000 0.43813854 -2.12123 0.066218857 -1.6172377 0.42860822
51000 0.4514578 -2.1304644 0.057932769 -1.62145 0.62355123
52000 0.44155257 -2.1248047 0.062563155 -1.6210569 0.81276016
53000 0.4467801 -2.1254575 0.056774655 -1.6222751 0.6115287
54000 0.43972332 -2.1036785 0.061427338 -1.6028943 0.75225909
55000 0.44933771 -2.104883 0.058556755 -1.5973629 0.75480805
56000 0.45 -2.1212286 0.057392665 -1.614211 0.56759345
57000 0.43127001 -2.0978236 0.04986292 -1.61705 0.71828346
58000 0.43621486 -2.1097172 0.056706821 -1.617159 0.80497906
59000 0.44446312 -2.1103931 0.055606397 -1.610694 0.79904859
60000 0.43177211 -2.0985468 0.049687241 -1.6174473 0.81094066
Loop time of 4.56204 on 4 procs for 60000 steps with 1200 atoms
Performance: 5681665.051 tau/day, 13152.002 timesteps/s
99.5% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.3705 | 2.4423 | 2.4948 | 2.9 | 53.54
Bond | 0.084795 | 0.10292 | 0.11359 | 3.4 | 2.26
Neigh | 0.63938 | 0.64418 | 0.64857 | 0.4 | 14.12
Comm | 0.81947 | 0.8785 | 0.9618 | 5.7 | 19.26
Output | 0.0012863 | 0.0013551 | 0.0015438 | 0.3 | 0.03
Modify | 0.26717 | 0.27596 | 0.28816 | 1.5 | 6.05
Other | | 0.2168 | | | 4.75
Nlocal: 300 ave 305 max 293 min
Histogram: 1 0 0 0 0 1 0 0 1 1
Nghost: 211 ave 215 max 205 min
Histogram: 1 0 0 0 0 0 1 0 1 1
Neighs: 2448.75 ave 2531 max 2414 min
Histogram: 2 1 0 0 0 0 0 0 0 1
Total # of neighbors = 9795
Ave neighs/atom = 8.1625
Ave special neighs/atom = 0.5
Neighbor list builds = 4880
Dangerous builds = 0
Total wall time: 0:00:04
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