forked from lijiext/lammps
201 lines
8.7 KiB
Groff
201 lines
8.7 KiB
Groff
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
|