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lammps/examples/micelle/log.5Oct16.micelle.g++.1
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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)
1 by 1 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 = 3.45296 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 0.192637 on 1 procs for 1000 steps with 1200 atoms
Performance: 2242560.228 tau/day, 5191.112 timesteps/s
99.7% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.13348 | 0.13348 | 0.13348 | 0.0 | 69.29
Bond | 0.0066328 | 0.0066328 | 0.0066328 | 0.0 | 3.44
Neigh | 0.023894 | 0.023894 | 0.023894 | 0.0 | 12.40
Comm | 0.0032849 | 0.0032849 | 0.0032849 | 0.0 | 1.71
Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.10
Modify | 0.020029 | 0.020029 | 0.020029 | 0.0 | 10.40
Other | | 0.005115 | | | 2.66
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 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 = 3.45296 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686
1000 0.45 -1.9727655 0.058608718 -1.4645318 1.9982299
2000 0.4661092 -1.9963233 0.067084121 -1.4635184 1.5676107
3000 0.44946688 -2.0126501 0.070702998 -1.4928548 1.5636132
4000 0.45269674 -1.9944702 0.05825464 -1.4838961 1.6015127
5000 0.46281924 -2.0302807 0.058318349 -1.5095288 1.3929421
6000 0.45409991 -2.0339156 0.061724414 -1.5184697 1.1978692
7000 0.44058968 -2.0436374 0.060141133 -1.5432738 1.1877802
8000 0.4429781 -2.0508103 0.061300632 -1.5469007 1.1825472
9000 0.44909024 -2.0620769 0.063430248 -1.5499306 1.1841529
10000 0.44709728 -2.0337047 0.059176633 -1.5278033 1.1906481
11000 0.46222813 -2.0666276 0.053626157 -1.5511585 0.99322264
12000 0.45722371 -2.0527602 0.062728903 -1.5331886 1.1135813
13000 0.44844353 -2.0672473 0.07057216 -1.5486053 0.9416127
14000 0.44211202 -2.0804052 0.056164487 -1.5824971 0.99700319
15000 0.45659943 -2.0711771 0.059428792 -1.5555294 1.1123211
16000 0.45113626 -2.0895625 0.057848795 -1.5809534 1.0015991
17000 0.44423013 -2.0840859 0.06718595 -1.57304 0.92034012
18000 0.45279338 -2.0644167 0.058541719 -1.5534589 1.1560585
19000 0.44673847 -2.0729637 0.061474462 -1.565123 0.99627228
20000 0.44428193 -2.0937135 0.066588799 -1.583213 0.86154418
21000 0.45902797 -2.0821041 0.057286828 -1.5661718 0.76853595
22000 0.45733559 -2.0962718 0.064103239 -1.5752141 0.90967955
23000 0.44617227 -2.070896 0.061562573 -1.5635329 0.92864876
24000 0.45569898 -2.0843503 0.061015469 -1.5680156 0.90170833
25000 0.45952666 -2.0892064 0.058901296 -1.5711614 0.9123274
26000 0.44773853 -2.0896169 0.065994021 -1.5762575 0.8887526
27000 0.43541542 -2.0893237 0.060387783 -1.5938834 0.97604018
28000 0.44025187 -2.0937721 0.066174764 -1.5877124 0.98394478
29000 0.44695847 -2.0966733 0.064980967 -1.5851064 0.78278706
30000 0.44848319 -2.1017012 0.053308469 -1.6002833 0.85185298
31000 0.45215181 -2.0927324 0.057875178 -1.5830822 0.77068692
32000 0.44586981 -2.0962193 0.056970051 -1.593751 0.85672441
33000 0.43591379 -2.1069871 0.064934652 -1.6065019 0.87081371
34000 0.44153683 -2.0967535 0.061537811 -1.5940468 0.75497708
35000 0.45482946 -2.1045277 0.060250612 -1.5898266 0.80290163
36000 0.45 -2.1154856 0.052206018 -1.6136546 0.67520748
37000 0.44973679 -2.1076496 0.067371347 -1.5909163 0.83319072
38000 0.45549751 -2.1044983 0.061863351 -1.587517 0.6786145
39000 0.43927254 -2.1159446 0.057855173 -1.6191829 0.66483475
40000 0.43711657 -2.0941837 0.063039594 -1.5943918 0.90680301
41000 0.43992749 -2.0931285 0.063772204 -1.5897954 0.7538478
42000 0.44374588 -2.1029745 0.061963499 -1.5976349 0.74793466
43000 0.45 -2.0916744 0.055058096 -1.5869913 0.86069235
44000 0.45381626 -2.0984483 0.059995477 -1.5850147 0.74948091
45000 0.44547409 -2.1217483 0.058753101 -1.6178924 0.57348898
46000 0.43283033 -2.1054695 0.059343099 -1.6136567 0.77490901
47000 0.44310217 -2.1215687 0.066613901 -1.6122219 0.73014542
48000 0.44611257 -2.118313 0.05944897 -1.6131232 0.59077782
49000 0.44114725 -2.0911126 0.065639368 -1.5846936 0.78309201
50000 0.44572124 -2.0892024 0.065540869 -1.5783117 0.87647821
51000 0.4460699 -2.1142274 0.061090043 -1.6074391 0.61721581
52000 0.44799203 -2.1122931 0.056821256 -1.6078531 0.70734576
53000 0.44819437 -2.1098838 0.058117987 -1.6039449 0.71349136
54000 0.45 -2.1384776 0.051012047 -1.6378405 0.4810217
55000 0.43931842 -2.1053055 0.061275315 -1.6050778 0.58268948
56000 0.44126963 -2.1133637 0.057474037 -1.6149877 0.68063945
57000 0.45823746 -2.1205329 0.065224217 -1.5974531 0.73788456
58000 0.437031 -2.0998724 0.051717885 -1.6114877 0.86071379
59000 0.45070454 -2.1115874 0.053721754 -1.6075367 0.62358834
60000 0.44181643 -2.1243164 0.060489492 -1.6223786 0.6992428
Loop time of 13.6136 on 1 procs for 60000 steps with 1200 atoms
Performance: 1903978.372 tau/day, 4407.357 timesteps/s
99.5% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 9.3684 | 9.3684 | 9.3684 | 0.0 | 68.82
Bond | 0.39461 | 0.39461 | 0.39461 | 0.0 | 2.90
Neigh | 2.211 | 2.211 | 2.211 | 0.0 | 16.24
Comm | 0.2552 | 0.2552 | 0.2552 | 0.0 | 1.87
Output | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.00
Modify | 1.0819 | 1.0819 | 1.0819 | 0.0 | 7.95
Other | | 0.3019 | | | 2.22
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 417 ave 417 max 417 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 9495 ave 9495 max 9495 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 9495
Ave neighs/atom = 7.9125
Ave special neighs/atom = 0.5
Neighbor list builds = 4885
Dangerous builds = 0
Total wall time: 0:00:13
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