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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4711 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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LAMMPS (15 Jan 2010)
# 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 0.0031628998 2.0028745 0.094013179 20369.423
7000 1.9859909 0.0083584854 1.9921427 0.11907545 16950.719
8000 1.9844995 0.018823846 2.0011183 0.15140382 14935.157
9000 2.0136412 0.0025888284 2.0139927 0.1508535 13559.132
10000 2.024979 -0.0013617278 2.0213673 0.15704325 12420.294
11000 2.0057261 0.014666062 2.0181636 0.19581308 11367.173
12000 1.9956708 0.027177644 2.0206311 0.21321459 10459.36
13000 1.997959 0.021344943 2.0170839 0.22767396 9688.7235
14000 2.0053139 0.018752845 2.0218386 0.23937083 9035.5752
15000 2.0080175 0.016121788 2.0219082 0.27453929 8472.6599
16000 2.0134958 0.017190654 2.0284492 0.29545011 8018.8828
17000 1.9948094 0.030593329 2.0231862 0.31639324 7660.0205
18000 1.9888692 0.03866718 2.0253265 0.37624499 7343.9859
19000 2.0178864 0.015784628 2.0314289 0.36208151 7023.858
20000 1.9974336 0.034034531 2.0292487 0.36977001 6766.9639
21000 2.0075467 0.027457169 2.0327733 0.39171127 6515.3658
22000 1.9776525 0.056409217 2.0318644 0.45665965 6308.0579
23000 1.9868859 0.05125969 2.035938 0.45997816 6086.0284
24000 2.025575 0.024864929 2.0481893 0.4614688 5877.2914
25000 2.0229719 0.02993936 2.0506635 0.43975465 5678.5742
26000 2.0116839 0.040441814 2.0498905 0.56364223 5510.9392
27000 1.9927671 0.056780401 2.0473333 0.5435277 5418.0519
28000 2.0002455 0.048430948 2.0464539 0.54245177 5293.9817
29000 2.0027552 0.045188838 2.0457187 0.59393189 5149.2915
30000 2.0110981 0.04212224 2.0509858 0.53983977 5024.1603
31000 2.0103074 0.040614839 2.0486886 0.59127674 4968.3476
32000 2.0131878 0.034850997 2.0458019 0.54445776 4887.6392
33000 1.9795396 0.06888144 2.0462216 0.65710066 4759.8655
34000 2.0089206 0.044451973 2.0511405 0.61216346 4649.6158
35000 1.9852871 0.070975603 2.0540568 0.67074703 4575.8914
36000 1.9955339 0.069823373 2.06314 0.6720079 4498.8166
37000 2.0204607 0.039300432 2.0575161 0.60707297 4445.1332
38000 2.0066321 0.049640648 2.0540432 0.67871134 4366.3923
39000 1.9985924 0.072532872 2.0689046 0.77767565 4275.8245
40000 1.9910609 0.092339589 2.0811882 0.87608554 4203.2838
41000 1.9860042 0.10022021 2.0840177 0.86512783 4157.403
42000 2.0155072 0.068809689 2.0820775 0.80227153 4104.6347
43000 1.9766433 0.098409454 2.0728565 0.90326816 4041.9332
44000 1.9849649 0.075124531 2.0578839 0.90303861 3977.2148
45000 2.016926 0.053835025 2.06852 0.93357872 3939.6486
46000 2.0139764 0.062641204 2.0743798 0.92342056 3885.512
47000 2.00577 0.07951429 2.0830556 0.91383738 3864.1237
48000 2.0129787 0.091650954 2.102393 0.87567088 3815.2512
49000 2.0113794 0.085651277 2.0947959 0.8792936 3790.0177
50000 2.0081683 0.088519221 2.0944563 0.96671733 3739.3343
Loop time of 12.9281 on 1 procs for 50000 steps with 900 atoms
Pair time (%) = 7.46432 (57.7373)
Neigh time (%) = 1.48375 (11.477)
Comm time (%) = 0.328302 (2.53945)
Outpt time (%) = 0.343754 (2.65898)
Other time (%) = 3.30794 (25.5873)
Nlocal: 900 ave 900 max 900 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 604 ave 604 max 604 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 6045 ave 6045 max 6045 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 6045
Ave neighs/atom = 6.71667
Neighbor list builds = 2774
Dangerous builds = 0

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LAMMPS (15 Jan 2010)
# 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 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 = 1.72729 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 0.0081401738 2.1036985 0.049192217 41664.559
5000 2.0428684 -0.00010721686 2.0404914 0.069391753 27239.613
6000 2.0019422 0.0031508864 2.0028687 0.094008052 20369.42
7000 1.9804962 0.014232286 1.9925279 0.1213326 16950.471
8000 1.9799939 0.02110424 1.9988982 0.14355161 14946.998
9000 2.0086754 0.0075582088 2.0140018 0.15413456 13541.773
10000 2.0111846 0.014837261 2.0237872 0.17815644 12376.563
11000 2.0009867 0.023585324 2.0223487 0.18476862 11349.094
12000 2.0081888 0.021042968 2.0270005 0.20805315 10413.786
13000 2.0073242 0.022660628 2.0277545 0.2618024 9580.8617
14000 2.0132995 0.011098412 2.0221609 0.24241844 8955.2796
15000 1.9935123 0.027506763 2.018804 0.28347963 8481.1002
16000 2.0138701 0.010098081 2.0217306 0.27116735 8101.8048
17000 1.9961144 0.032341929 2.0262384 0.35173752 7726.2016
18000 2.0062141 0.017727613 2.0217126 0.31815455 7335.2691
19000 1.9722426 0.049842571 2.0198938 0.38305016 7017.8694
20000 2.0105249 0.025718126 2.0340091 0.39144988 6741.2107
21000 2.0202359 0.021844017 2.0398352 0.37267453 6490.7505
22000 2.0170475 0.027363384 2.0421698 0.3980519 6260.4648
23000 2.0002266 0.044664532 2.0426686 0.46416007 6036.0867
24000 2.0244857 0.018602855 2.0408391 0.44083256 5860.8857
25000 2.0155484 0.026604773 2.0399137 0.45089025 5705.4285
26000 2.0042083 0.038741004 2.0407225 0.50867855 5561.0521
27000 1.9890793 0.0499586 2.0368278 0.50693757 5431.3526
28000 2.0218464 0.03042568 2.0500256 0.50915338 5263.3705
29000 1.9873046 0.070059134 2.0551556 0.61561587 5138.5563
30000 2.0292021 0.023123832 2.0500712 0.56287385 5021.227
31000 1.9989274 0.056386862 2.0530932 0.62191836 4892.4219
32000 1.9785651 0.069403334 2.04577 0.6742955 4820.7949
33000 1.9876977 0.072553911 2.0580431 0.70765298 4749.2349
34000 1.9947836 0.07320354 2.0657708 0.70095294 4667.4497
35000 2.0136399 0.058792128 2.0701947 0.70766639 4572.4829
36000 2.0168328 0.054366679 2.0689586 0.72746701 4465.383
37000 2.0156725 0.058393266 2.0718261 0.67356394 4423.8328
38000 2.0069983 0.063326137 2.0680945 0.69973651 4367.1573
39000 1.9848816 0.069121229 2.0517974 0.8203791 4284.988
40000 2.0023359 0.060995146 2.0611062 0.79316005 4178.2125
41000 1.993631 0.070869533 2.0622854 0.83534613 4125.4539
42000 1.9734126 0.092315085 2.063535 0.90817003 4122.7493
43000 1.9855237 0.090960071 2.0742776 0.85735304 4071.5294
44000 2.0136311 0.069947968 2.0813417 0.84905758 3994.5619
45000 2.0118382 0.068803927 2.0784067 0.80982528 3931.1881
46000 2.0567836 0.034733386 2.0892317 0.82276486 3901.416
47000 1.990275 0.091141439 2.079205 0.9321676 3851.0061
48000 2.0059895 0.081535957 2.0852966 0.8686178 3826.0905
49000 2.0276188 0.060350089 2.085716 0.89407727 3786.439
50000 2.0129898 0.0842833 2.0950365 0.98615893 3740.8972
Loop time of 28.5106 on 4 procs for 50000 steps with 900 atoms
Pair time (%) = 2.29112 (8.03604)
Neigh time (%) = 0.42835 (1.50242)
Comm time (%) = 14.4108 (50.5454)
Outpt time (%) = 0.368388 (1.29211)
Other time (%) = 11.0119 (38.624)
Nlocal: 225 ave 245 max 205 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Nghost: 310.5 ave 320 max 292 min
Histogram: 1 0 0 0 0 0 0 1 0 2
Neighs: 1501 ave 1612 max 1344 min
Histogram: 1 0 0 0 0 1 0 0 1 1
Total # of neighbors = 6004
Ave neighs/atom = 6.67111
Neighbor list builds = 2778
Dangerous builds = 0