forked from lijiext/lammps
210 lines
8.9 KiB
Groff
210 lines
8.9 KiB
Groff
LAMMPS (18 Feb 2013)
|
|
# 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 MPI 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 * * 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
|
|
Memory usage per processor = 2.4798 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 0.16137 on 1 procs for 1000 steps with 1200 atoms
|
|
|
|
Pair time (%) = 0.103494 (64.1344)
|
|
Bond time (%) = 0.00649524 (4.02506)
|
|
Neigh time (%) = 0.0191967 (11.8961)
|
|
Comm time (%) = 0.00400829 (2.48391)
|
|
Outpt time (%) = 0.000231028 (0.143166)
|
|
Other time (%) = 0.027945 (17.3174)
|
|
|
|
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 1 all image 2000 image.*.jpg type type zoom 1.6
|
|
#dump_modify 1 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75
|
|
|
|
reset_timestep 0
|
|
run 60000
|
|
Memory usage per processor = 2.63239 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686
|
|
1000 0.45 -1.9727753 0.058614052 -1.4645362 1.9980678
|
|
2000 0.45 -2.001583 0.074586381 -1.4773716 1.677722
|
|
3000 0.45 -2.01376 0.065369685 -1.4987654 1.5672632
|
|
4000 0.44978364 -2.0284623 0.069543994 -1.5095095 1.3255914
|
|
5000 0.4515788 -2.0213579 0.063453981 -1.5067015 1.2898067
|
|
6000 0.44084238 -2.0220208 0.059857725 -1.5216881 1.3664878
|
|
7000 0.45280746 -2.0465582 0.056091161 -1.538037 1.1247107
|
|
8000 0.45575503 -2.0556878 0.056250977 -1.5440615 1.2847641
|
|
9000 0.45541476 -2.0383734 0.062759047 -1.5205791 1.4205644
|
|
10000 0.43553889 -2.0491499 0.064724759 -1.5492492 1.2479479
|
|
11000 0.46199123 -2.0775949 0.05294824 -1.5630404 0.91003048
|
|
12000 0.45116812 -2.0484232 0.065204884 -1.5324262 1.1225658
|
|
13000 0.44686952 -2.0599878 0.049287713 -1.564203 1.1154998
|
|
14000 0.45212998 -2.0625951 0.058683349 -1.5521586 0.98441931
|
|
15000 0.4556105 -2.0756197 0.059200748 -1.5611881 0.95502443
|
|
16000 0.45043625 -2.0824009 0.064992475 -1.5673475 1.1101553
|
|
17000 0.44547914 -2.0937506 0.063134923 -1.5855078 1.0387966
|
|
18000 0.44560114 -2.0932092 0.063158377 -1.584821 0.92976825
|
|
19000 0.46409216 -2.0998691 0.063095466 -1.5730682 0.74222038
|
|
20000 0.43356947 -2.079761 0.058993704 -1.5875591 0.98809322
|
|
21000 0.43970509 -2.0772972 0.063415284 -1.5745433 1.1679023
|
|
22000 0.45439796 -2.0869643 0.060942539 -1.5720025 0.95309247
|
|
23000 0.46436648 -2.0865877 0.062283763 -1.5603244 0.82847808
|
|
24000 0.45179512 -2.099375 0.057554155 -1.5904022 0.81341216
|
|
25000 0.45 -2.1028977 0.053292072 -1.5999806 0.8167413
|
|
26000 0.44379478 -2.0953332 0.065257482 -1.5866508 0.79986647
|
|
27000 0.45233801 -2.0995326 0.060977813 -1.5865937 0.8732284
|
|
28000 0.45416333 -2.0995467 0.051944425 -1.5938174 0.84546945
|
|
29000 0.44235173 -2.0819112 0.063209787 -1.5767183 0.7973497
|
|
30000 0.463297 -2.1019723 0.052828108 -1.5862333 0.83736896
|
|
31000 0.46237603 -2.114332 0.059492046 -1.5928492 0.6791076
|
|
32000 0.46010313 -2.1067583 0.06500768 -1.5820309 0.73245227
|
|
33000 0.45581512 -2.106217 0.054623133 -1.5961586 0.77209258
|
|
34000 0.46132621 -2.1005582 0.063679478 -1.5759369 0.79365061
|
|
35000 0.44457465 -2.1009737 0.063096958 -1.5936726 0.77684088
|
|
36000 0.46892599 -2.1283119 0.063349886 -1.5964267 0.66757096
|
|
37000 0.43919893 -2.117133 0.061828288 -1.6164718 0.82728955
|
|
38000 0.46347483 -2.1095945 0.053697761 -1.5928082 0.6018967
|
|
39000 0.46560699 -2.134901 0.051889552 -1.6177925 0.61468453
|
|
40000 0.45486545 -2.1082829 0.05921023 -1.5945863 0.67314005
|
|
41000 0.46926414 -2.1056671 0.052918097 -1.5838759 0.72673846
|
|
42000 0.44801848 -2.1122598 0.053198288 -1.6114163 0.7515948
|
|
43000 0.44733537 -2.1143993 0.048691802 -1.6187449 0.64883126
|
|
44000 0.44330158 -2.0946395 0.063057453 -1.5886499 0.74170615
|
|
45000 0.44616358 -2.1212538 0.054840602 -1.6206214 0.72390736
|
|
46000 0.43298663 -2.0977927 0.063259619 -1.6019073 0.75151063
|
|
47000 0.45 -2.093575 0.062292347 -1.5816576 0.83230853
|
|
48000 0.43668769 -2.1011039 0.055608008 -1.6091721 0.81680002
|
|
49000 0.43402566 -2.1180572 0.0705711 -1.6138221 0.61733524
|
|
50000 0.45870183 -2.1234461 0.061839249 -1.6032873 0.71893984
|
|
51000 0.46897063 -2.1240109 0.056638825 -1.5987922 0.57223633
|
|
52000 0.44547026 -2.114712 0.066830872 -1.6027821 0.88042497
|
|
53000 0.45698191 -2.1088353 0.055900552 -1.5963336 0.73302935
|
|
54000 0.46105819 -2.1164732 0.053844244 -1.6019549 0.52305471
|
|
55000 0.46526131 -2.1168922 0.053629683 -1.5983889 0.74647219
|
|
56000 0.4610805 -2.1203778 0.060044544 -1.5996369 0.56764901
|
|
57000 0.43539083 -2.1162246 0.058878039 -1.6223185 0.63599171
|
|
58000 0.45613812 -2.1341668 0.059717309 -1.6186914 0.5752578
|
|
59000 0.45035503 -2.1066421 0.056509876 -1.6001524 0.69875083
|
|
60000 0.46528439 -2.1306197 0.058828427 -1.6068946 0.47995479
|
|
Loop time of 13.4627 on 1 procs for 60000 steps with 1200 atoms
|
|
|
|
Pair time (%) = 9.23657 (68.6086)
|
|
Bond time (%) = 0.391739 (2.90981)
|
|
Neigh time (%) = 1.90366 (14.1403)
|
|
Comm time (%) = 0.341246 (2.53475)
|
|
Outpt time (%) = 0.000712633 (0.00529339)
|
|
Other time (%) = 1.58877 (11.8013)
|
|
|
|
Nlocal: 1200 ave 1200 max 1200 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 450 ave 450 max 450 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 9799 ave 9799 max 9799 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 9799
|
|
Ave neighs/atom = 8.16583
|
|
Ave special neighs/atom = 0.5
|
|
Neighbor list builds = 4876
|
|
Dangerous builds = 0
|