ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5852 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2011-03-26 23:02:38 +00:00
parent 06737e36b0
commit a290cc6874
88 changed files with 28315 additions and 0 deletions
Download Patch File Download Diff File Expand all files Collapse all files

120
examples/colloid/log.colloid.28Mar11.linux.1 Normal file
View File

@ -0,0 +1,120 @@
LAMMPS (27 Mar 2011)
# 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 temp 2.0 2.0 1.0 iso 0.0 1.0 10.0 drag 1.0 mtk no pchain 0 tchain 1
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 = 2.20285 Mbytes
Step Temp E_pair TotEng Press Volume
0 1.44 -2.2136534e-06 1.4383978 0.014383923 90000
1000 1.9558819 -0.00044998322 1.9532587 0.01784589 99146.35
2000 2.0558568 0.011295331 2.0648679 0.021858185 96654.425
3000 2.1809647 0.0091754217 2.1877168 0.031294876 68756.47
4000 2.1960934 0.0028186107 2.1964719 0.049318667 42974.984
5000 2.1463273 0.012748525 2.156691 0.073994939 28660.577
6000 2.1073992 0.0076702482 2.1127279 0.097655994 21544.211
7000 2.0845788 -0.0022301947 2.0800324 0.1101457 17791.284
8000 2.0651397 0.0033390713 2.0661842 0.12822835 15494.655
9000 2.0578744 0.0021876274 2.0577755 0.14877329 13860.573
10000 2.050871 0.0074002268 2.0559924 0.16711807 12582.351
11000 2.0393903 0.02180458 2.0589289 0.21757395 11491.106
12000 2.0417078 0.014064648 2.0535038 0.21091044 10565.52
13000 2.0453265 0.0142046 2.0572586 0.23958431 9773.8989
14000 2.0241495 0.030159631 2.05206 0.25409138 9178.076
15000 2.0352822 0.019352462 2.0523732 0.26816816 8601.8792
16000 2.0396728 0.013649097 2.0510556 0.2897209 8117.7222
17000 2.0021829 0.051638556 2.0515968 0.35978072 7694.4722
18000 2.0323755 0.021980006 2.0520973 0.33886022 7331.3619
19000 2.012523 0.039400171 2.049687 0.38829143 7030.9065
20000 2.0210256 0.032912604 2.0516927 0.4026689 6790.5438
21000 2.0347446 0.019902556 2.0523864 0.4007124 6532.5107
22000 2.0264802 0.027247056 2.0514756 0.41874743 6310.6473
23000 2.0284647 0.030679317 2.0568901 0.4253006 6110.0448
24000 1.9937762 0.06381727 2.0553781 0.49092603 5923.5093
25000 2.0353922 0.027248288 2.0603789 0.45091442 5737.0476
26000 2.0237478 0.037618141 2.0591174 0.53619978 5562.6505
27000 2.0242618 0.033821875 2.0558345 0.4959782 5460.2661
28000 2.0482322 0.01320251 2.0591589 0.44939498 5345.4687
29000 2.0287333 0.03621241 2.0626916 0.55562251 5180.2806
30000 2.0040988 0.059211727 2.0610838 0.61808251 5068.541
31000 2.0042212 0.061798172 2.0637924 0.64370526 4957.2604
32000 2.0245435 0.035546139 2.0578402 0.59067342 4872.1932
33000 1.9919557 0.078345663 2.0680881 0.68910022 4765.4334
34000 2.0262779 0.047027618 2.0710541 0.65966618 4657.8074
35000 1.9912139 0.080509163 2.0695106 0.69023472 4598.459
36000 2.0190325 0.053614947 2.0704041 0.67782728 4531.4932
37000 2.0131766 0.063296775 2.0742365 0.74369947 4450.7232
38000 2.0192742 0.059523787 2.0765544 0.72790998 4369.6931
39000 2.0259464 0.057405211 2.0811006 0.76212505 4290.5877
40000 2.0257778 0.050559606 2.0740865 0.75709818 4241.812
41000 2.0210186 0.056870746 2.0756437 0.76054223 4186.8833
42000 1.9726145 0.10828461 2.0787073 0.96623593 4130.8878
43000 2.0163335 0.068098169 2.0821913 0.7724108 4088.3897
44000 1.9702837 0.11909487 2.0871894 0.978469 4023.8067
45000 2.003942 0.090213491 2.0919289 0.92974367 3981.7386
46000 2.0200434 0.069364002 2.0871629 0.8297056 3926.0172
47000 2.041283 0.050439502 2.0894544 0.84552678 3880.6095
48000 2.0172704 0.082594045 2.097623 0.97243304 3823.5355
49000 2.0208893 0.082783178 2.101427 0.97976434 3742.0596
50000 1.9739277 0.11636826 2.0881027 1.0449823 3710.4102
Loop time of 14.2309 on 1 procs for 50000 steps with 900 atoms
Pair time (%) = 7.41369 (52.0957)
Neigh time (%) = 1.58633 (11.1471)
Comm time (%) = 0.34565 (2.42887)
Outpt time (%) = 0.344466 (2.42055)
Other time (%) = 4.54078 (31.9079)
Nlocal: 900 ave 900 max 900 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 585 ave 585 max 585 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 6048 ave 6048 max 6048 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 6048
Ave neighs/atom = 6.72
Neighbor list builds = 3124
Dangerous builds = 0

120
examples/colloid/log.colloid.28Mar11.linux.4 Normal file
View File

@ -0,0 +1,120 @@
LAMMPS (27 Mar 2011)
# 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)
2 by 2 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 temp 2.0 2.0 1.0 iso 0.0 1.0 10.0 drag 1.0 mtk no pchain 0 tchain 1
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 = 2.10785 Mbytes
Step Temp E_pair TotEng Press Volume
0 1.44 -2.2136534e-06 1.4383978 0.014383923 90000
1000 1.9558819 -0.00044998322 1.9532587 0.01784589 99146.35
2000 2.0558568 0.011295331 2.0648679 0.021858185 96654.425
3000 2.1809647 0.0091754217 2.1877168 0.031294876 68756.47
4000 2.1960934 0.0028186107 2.1964719 0.049318667 42974.984
5000 2.1463273 0.01274853 2.156691 0.07399494 28660.577
6000 2.1073955 0.0076739854 2.1127279 0.09765736 21544.21
7000 2.084383 -0.002011532 2.0800555 0.11035732 17791.249
8000 2.0697462 -0.0035908236 2.0638557 0.12727264 15495.564
9000 2.0565713 0.005100289 2.0593865 0.14847835 13885.03
10000 2.0498621 0.0063267281 2.0539112 0.15879624 12601.99
11000 2.0438679 0.018955755 2.0605527 0.18959409 11490.646
12000 2.053458 0.0044167998 2.0555932 0.19336438 10572.921
13000 2.0429256 0.013698073 2.0543538 0.21707695 9791.7501
14000 2.0132501 0.042422704 2.0534359 0.27926827 9147.46
15000 2.0501152 0.0064708164 2.0543081 0.25954559 8659.5624
16000 2.0371395 0.017291634 2.0521676 0.27240923 8172.3226
17000 2.0267747 0.025623672 2.0501464 0.32046495 7767.5953
18000 2.0422824 0.014182115 2.0541954 0.30856342 7387.0945
19000 2.0027128 0.050847835 2.0513354 0.39430768 7044.3881
20000 2.0325646 0.021042471 2.0513486 0.35372598 6769.9838
21000 2.0124313 0.042181593 2.0523768 0.4063794 6509.7544
22000 2.0156252 0.041583224 2.0549689 0.49055441 6281.6377
23000 2.0075157 0.050694007 2.0559791 0.45052595 6080.274
24000 2.0154057 0.036452118 2.0496185 0.48202632 5968.6572
25000 2.0327476 0.029856988 2.060346 0.45561293 5789.7049
26000 1.9897031 0.073921207 2.0614135 0.60112592 5586.2292
27000 2.0440727 0.021849226 2.0636507 0.4825674 5413.6275
28000 2.0045554 0.055337087 2.0576652 0.5591706 5298.2659
29000 2.027287 0.038894068 2.0639286 0.56087137 5177.1542
30000 2.0205914 0.043248372 2.0615947 0.53487433 5070.7318
31000 2.0184388 0.050748054 2.0669441 0.57538446 4976.0508
32000 2.0204751 0.051328968 2.0695591 0.64728677 4878.005
33000 2.0111467 0.060162066 2.0690742 0.62331567 4778.195
34000 2.0284013 0.037363433 2.0635109 0.59724203 4697.3593
35000 1.9845749 0.089467073 2.0718369 0.80254883 4596.7715
36000 2.0062209 0.06902456 2.0730164 0.7322564 4510.2606
37000 2.0232674 0.050125477 2.0711448 0.67066837 4442.9312
38000 2.0347246 0.038024633 2.0704884 0.64951947 4386.1564
39000 2.036067 0.047110384 2.0809151 0.69569962 4289.3392
40000 2.0172137 0.061776712 2.0767491 0.83452283 4219.7458
41000 2.0169547 0.064700391 2.079414 0.89024009 4172.0666
42000 1.9900577 0.089235744 2.0770823 0.85956089 4130.4701
43000 2.0171326 0.075093255 2.0899846 0.86806073 4054.2948
44000 2.0245424 0.062474807 2.0847677 0.87695757 3994.1455
45000 1.9781553 0.10428775 2.0802451 1.0152832 3960.5022
46000 2.0360719 0.056999986 2.0908095 0.78346649 3913.7871
47000 2.0117075 0.078216122 2.0876884 0.95590478 3872.147
48000 1.9995682 0.090946084 2.0882926 0.94568469 3834.7404
49000 1.9904732 0.10585353 2.0941151 0.97553505 3797.357
50000 2.0135224 0.080467977 2.0917532 0.94694354 3769.7374
Loop time of 6.07169 on 4 procs for 50000 steps with 900 atoms
Pair time (%) = 1.86265 (30.6775)
Neigh time (%) = 0.397185 (6.54159)
Comm time (%) = 1.58736 (26.1436)
Outpt time (%) = 0.248944 (4.10007)
Other time (%) = 1.97556 (32.5373)
Nlocal: 225 ave 237 max 201 min
Histogram: 1 0 0 0 0 0 0 1 0 2
Nghost: 316.25 ave 350 max 291 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs: 1511.25 ave 1653 max 1354 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Total # of neighbors = 6045
Ave neighs/atom = 6.71667
Neighbor list builds = 3136
Dangerous builds = 0