forked from lijiext/lammps
121 lines
5.3 KiB
Groff
121 lines
5.3 KiB
Groff
LAMMPS (9 Jan 2009)
|
|
# Big colloid particles and small LJ particles
|
|
|
|
units lj
|
|
atom_style atomic
|
|
dimension 2
|
|
|
|
lattice sq 0.01
|
|
Lattice spacing in x,y,z = 10 10 10
|
|
region box block 0 30 0 30 -0.5 0.5
|
|
create_box 2 box
|
|
Created orthogonal box = (0 0 -5) to (300 300 5)
|
|
1 by 1 by 1 processor grid
|
|
create_atoms 1 box
|
|
Created 900 atoms
|
|
|
|
set group all type/fraction 2 0.96 23984
|
|
861 settings made for type/fraction
|
|
|
|
mass 1 9
|
|
mass 2 1
|
|
|
|
velocity all create 1.44 87287 loop geom
|
|
|
|
# multi neighbor and comm for efficiency
|
|
|
|
neighbor 1 multi
|
|
neigh_modify delay 0
|
|
communicate multi
|
|
|
|
# colloid potential
|
|
|
|
pair_style colloid 12.5
|
|
pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5
|
|
pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0
|
|
pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5
|
|
|
|
fix 1 all npt 2.0 2.0 1.0 xyz 0.0 1.0 10.0 drag 1.0
|
|
fix 2 all enforce2d
|
|
|
|
dump 1 all atom 200 dump.colloid
|
|
|
|
thermo_style custom step temp epair etotal press vol
|
|
thermo 1000
|
|
|
|
timestep 0.005
|
|
|
|
run 50000
|
|
Memory usage per processor = 1.84805 Mbytes
|
|
Step Temp E_pair TotEng Press Volume
|
|
0 1.44 -2.2136534e-06 1.4383978 0.014383923 90000
|
|
1000 1.7234872 0.00099573088 1.722568 0.015516409 101033.02
|
|
2000 1.9974361 0.0027373053 1.9979541 0.018869215 99044.293
|
|
3000 2.116115 0.0064857798 2.1202495 0.029970575 68999.265
|
|
4000 2.0978894 0.0081401736 2.1036985 0.049192217 41664.559
|
|
5000 2.0428684 -0.00010722124 2.0404914 0.069391752 27239.613
|
|
6000 2.0019359 0.0031629011 2.0028745 0.094013179 20369.423
|
|
7000 1.9859909 0.0083584339 1.9921427 0.11907542 16950.719
|
|
8000 1.9832826 0.019951056 2.00103 0.15009141 14934.808
|
|
9000 2.007585 0.0072375678 2.012592 0.14953527 13558.338
|
|
10000 2.0259435 0.0016337814 2.0253262 0.15637743 12401.031
|
|
11000 2.0105051 0.014904466 2.0231757 0.19705414 11328.74
|
|
12000 2.0093272 0.0070162508 2.0141109 0.20057013 10443.614
|
|
13000 2.0172025 0.0044248294 2.019386 0.21618275 9663.6577
|
|
14000 1.9885379 0.035054758 2.0213832 0.27344 9045.3635
|
|
15000 1.998542 0.032944317 2.0292657 0.2882141 8531.3574
|
|
16000 2.0270967 0.010374314 2.0352187 0.28692376 8063.0829
|
|
17000 2.0087212 0.019376821 2.0258661 0.29693187 7715.1446
|
|
18000 2.0095494 0.017859203 2.0251758 0.32216506 7309.0033
|
|
19000 2.0006512 0.029832513 2.0282608 0.34920287 6963.1205
|
|
20000 1.9965962 0.039618087 2.0339959 0.3770502 6702.7378
|
|
21000 1.9980353 0.042083707 2.037899 0.39610541 6492.7199
|
|
22000 2.0224195 0.018472461 2.0386448 0.39700798 6267.6418
|
|
23000 2.0048375 0.034993203 2.0376031 0.46759268 6041.2459
|
|
24000 1.9910883 0.049603243 2.0384792 0.51773615 5822.59
|
|
25000 2.0126414 0.039074684 2.0494798 0.47641523 5662.4045
|
|
26000 2.0242174 0.029277444 2.0512457 0.47905687 5549.7868
|
|
27000 1.9950956 0.052523414 2.0454023 0.53068138 5421.5395
|
|
28000 1.981477 0.058076755 2.0373521 0.53959851 5275.8228
|
|
29000 2.0024747 0.038320732 2.0385705 0.52224452 5134.06
|
|
30000 2.0007792 0.047760615 2.0463167 0.63145756 5036.1307
|
|
31000 2.0019036 0.055940559 2.0556198 0.59651016 4926.361
|
|
32000 1.9934484 0.060276128 2.0515096 0.64266026 4830.4621
|
|
33000 1.9908726 0.063870788 2.0525313 0.69586484 4739.2709
|
|
34000 2.0073498 0.053511449 2.0586308 0.6149679 4675.1487
|
|
35000 2.0303562 0.03519066 2.0632909 0.62989508 4584.6423
|
|
36000 2.0056438 0.061207778 2.0646231 0.67282363 4486.0405
|
|
37000 1.9973662 0.071703731 2.0668506 0.70279674 4403.9761
|
|
38000 2.0141467 0.061219376 2.0731281 0.76079208 4350.9674
|
|
39000 2.0220074 0.047129374 2.0668901 0.70712043 4303.3537
|
|
40000 2.0429464 0.038774254 2.0794508 0.69745869 4217.7011
|
|
41000 2.013036 0.07198376 2.082783 0.79269295 4161.6299
|
|
42000 2.0336931 0.04101004 2.0724435 0.74401743 4125.1756
|
|
43000 1.9944078 0.07334152 2.0655333 0.8718649 4069.478
|
|
44000 1.969516 0.10437628 2.0717039 0.91962914 3989.4169
|
|
45000 1.9881846 0.09799424 2.0839697 0.88896958 3960.0161
|
|
46000 1.9698174 0.12257187 2.0902006 1.0056165 3898.8593
|
|
47000 2.0088631 0.07294967 2.0795807 0.91234274 3860.7266
|
|
48000 1.9900847 0.090683919 2.0785574 1.030267 3828.8677
|
|
49000 1.979942 0.089347932 2.06709 0.89972418 3792.6116
|
|
50000 2.0021028 0.083091671 2.0829699 0.92297934 3745.8376
|
|
Loop time of 13.5143 on 1 procs for 50000 steps with 900 atoms
|
|
|
|
Pair time (%) = 7.8538 (58.1148)
|
|
Neigh time (%) = 1.59334 (11.79)
|
|
Comm time (%) = 0.389846 (2.8847)
|
|
Outpt time (%) = 0.347339 (2.57016)
|
|
Other time (%) = 3.32996 (24.6403)
|
|
|
|
Nlocal: 900 ave 900 max 900 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 498 ave 498 max 498 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 6196 ave 6196 max 6196 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 6196
|
|
Ave neighs/atom = 6.88444
|
|
Neighbor list builds = 2769
|
|
Dangerous builds = 0
|