forked from lijiext/lammps
308 lines
17 KiB
Groff
308 lines
17 KiB
Groff
LAMMPS (7 Jul 2009)
|
|
# Simple rigid body system
|
|
|
|
units lj
|
|
atom_style atomic
|
|
|
|
pair_style lj/cut 2.5
|
|
|
|
read_data data.rigid
|
|
orthogonal box = (-12 -12 -12) to (12 12 12)
|
|
1 by 2 by 2 processor grid
|
|
81 atoms
|
|
|
|
velocity all create 100.0 4928459
|
|
|
|
# unconnected bodies
|
|
|
|
#group clump1 id <> 1 9
|
|
#group clump2 id <> 10 18
|
|
#group clump3 id <> 19 27
|
|
#group clump4 id <> 28 36
|
|
#group clump5 id <> 37 45
|
|
#group clump6 id <> 46 54
|
|
#group clump7 id <> 55 63
|
|
#group clump8 id <> 64 72
|
|
#group clump9 id <> 73 81
|
|
|
|
#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
|
|
|
# 1 chain of connected bodies
|
|
|
|
#group clump1 id <> 1 9
|
|
#group clump2 id <> 9 18
|
|
#group clump3 id <> 18 27
|
|
#group clump4 id <> 27 36
|
|
#group clump5 id <> 36 45
|
|
#group clump6 id <> 45 54
|
|
#group clump7 id <> 54 63
|
|
#group clump8 id <> 63 72
|
|
#group clump9 id <> 72 81
|
|
|
|
#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
|
|
|
# 2 chains of connected bodies
|
|
|
|
group clump1 id <> 1 9
|
|
9 atoms in group clump1
|
|
group clump2 id <> 9 18
|
|
10 atoms in group clump2
|
|
group clump3 id <> 18 27
|
|
10 atoms in group clump3
|
|
group clump4 id <> 27 36
|
|
10 atoms in group clump4
|
|
group clump5 id <> 37 45
|
|
9 atoms in group clump5
|
|
group clump6 id <> 45 54
|
|
10 atoms in group clump6
|
|
group clump7 id <> 54 63
|
|
10 atoms in group clump7
|
|
group clump8 id <> 63 72
|
|
10 atoms in group clump8
|
|
group clump9 id <> 72 81
|
|
10 atoms in group clump9
|
|
|
|
fix 1 all poems group clump1 clump2 clump3 clump4
|
|
1 clusters, 4 bodies, 3 joints, 36 atoms
|
|
fix 2 all poems group clump5 clump6 clump7 clump8 clump9
|
|
1 clusters, 5 bodies, 4 joints, 45 atoms
|
|
|
|
neigh_modify exclude group clump1 clump1
|
|
neigh_modify exclude group clump2 clump2
|
|
neigh_modify exclude group clump3 clump3
|
|
neigh_modify exclude group clump4 clump4
|
|
neigh_modify exclude group clump5 clump5
|
|
neigh_modify exclude group clump6 clump6
|
|
neigh_modify exclude group clump7 clump7
|
|
neigh_modify exclude group clump8 clump8
|
|
neigh_modify exclude group clump9 clump9
|
|
|
|
thermo 100
|
|
dump 1 all atom 50 dump.rigid
|
|
|
|
timestep 0.0001
|
|
thermo 50
|
|
run 10000
|
|
Memory usage per processor = 2.01123 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
0 196.00047 3632.2347 0 3668.5311 -2.7403788
|
|
50 12167.633 1505.5478 0 3758.8133 35.125973
|
|
100 17556.978 512.66277 0 3763.9549 11.137534
|
|
150 19579.586 138.04942 0 3763.8987 -29.953971
|
|
200 19757.51 105.30542 0 3764.1036 -0.030645317
|
|
250 18218.374 390.10747 0 3763.8804 13.711001
|
|
300 19383.039 174.40688 0 3763.8586 5.7240693
|
|
350 20125.986 36.972611 0 3764.0071 1.9559205
|
|
400 18888.816 266.10975 0 3764.0386 9.6362168
|
|
450 19307.656 188.2511 0 3763.743 1.9326206
|
|
500 16331.197 738.56392 0 3762.8597 9.1715579
|
|
550 19318.722 186.16172 0 3763.7027 3.0115336
|
|
600 19455.268 161.20621 0 3764.0336 0.55208034
|
|
650 18487.011 340.03216 0 3763.5528 -8.0359122
|
|
700 17321.201 556.32471 0 3763.9545 -13.631751
|
|
750 18979.187 249.04389 0 3763.7082 -2.6072455
|
|
800 19342.456 181.85552 0 3763.7918 8.1918726
|
|
850 19070.641 232.19342 0 3763.7936 7.3148472
|
|
900 19478.873 156.65987 0 3763.8586 2.4284987
|
|
950 19912.415 76.437437 0 3763.9216 -1.4667227
|
|
1000 16003.749 802.39753 0 3766.0548 46.642188
|
|
1050 19859.583 86.64176 0 3764.3424 -2.1961943
|
|
1100 19229.575 203.61488 0 3764.6473 -10.632365
|
|
1150 18821.6 279.15861 0 3764.64 -0.89495035
|
|
1200 19392.695 173.59744 0 3764.8373 1.8508753
|
|
1250 16459.624 717.32104 0 3765.3995 33.478127
|
|
1300 19343.863 182.59043 0 3764.7874 0.75890736
|
|
1350 20019.643 57.503573 0 3764.8448 0.31444671
|
|
1400 18549.582 329.31436 0 3764.4221 10.738303
|
|
1450 15163.926 957.47584 0 3765.6103 -17.923459
|
|
1500 19223.688 204.15173 0 3764.0939 -1.6134533
|
|
1550 18147.996 404.12676 0 3764.8668 8.4194777
|
|
1600 18615.043 317.42467 0 3764.6548 -2.3288946
|
|
1650 20120.654 38.887921 0 3764.935 -8.762026
|
|
1700 19450.907 162.98278 0 3765.0025 2.3254718
|
|
1750 19374.632 177.37959 0 3765.2744 8.9328776
|
|
1800 19424.403 167.93969 0 3765.0514 0.081232329
|
|
1850 17936.282 442.8362 0 3764.3699 6.6009729
|
|
1900 19982.596 64.40613 0 3764.8868 -2.9529967
|
|
1950 16215.904 761.90316 0 3764.8484 13.994458
|
|
2000 18584.405 322.1235 0 3763.68 7.165446
|
|
2050 20107.966 41.025691 0 3764.723 -0.3109207
|
|
2100 20002.34 60.591745 0 3764.7288 -6.7919639
|
|
2150 16949.68 626.61132 0 3765.441 3.5092215
|
|
2200 20010.952 58.808395 0 3764.5403 -10.862215
|
|
2250 18982.727 247.0094 0 3762.3292 -0.53801024
|
|
2300 18401.329 354.87401 0 3762.5275 1.0919825
|
|
2350 19390.509 172.94434 0 3763.7793 -3.3525766
|
|
2400 16081.279 786.29986 0 3764.3144 -16.198999
|
|
2450 18870.586 268.71771 0 3763.2706 11.19479
|
|
2500 19687.968 117.64184 0 3763.5619 4.3854981
|
|
2550 18871.552 268.652 0 3763.3839 -5.6598123
|
|
2600 17018.095 611.94054 0 3763.4396 6.3151274
|
|
2650 18759.886 289.83493 0 3763.8878 2.4039285
|
|
2700 19740.164 107.62639 0 3763.2122 -0.31805782
|
|
2750 19516.266 149.31294 0 3763.4362 -1.6224242
|
|
2800 18358.662 362.49198 0 3762.2443 21.770839
|
|
2850 18467.52 343.09706 0 3763.0082 4.3423041
|
|
2900 20135.574 34.417701 0 3763.2277 0.85884412
|
|
2950 15515.162 889.21195 0 3762.3902 14.080582
|
|
3000 17723.38 481.44112 0 3763.5486 14.722181
|
|
3050 18381.135 359.45826 0 3763.3721 9.9835573
|
|
3100 18332.511 367.78446 0 3762.694 -7.3886751
|
|
3150 18614.425 316.10349 0 3763.2192 -7.7456785
|
|
3200 19729.937 109.55581 0 3763.2478 -7.7288745
|
|
3250 19571.827 138.77846 0 3763.1909 5.3260619
|
|
3300 19186.832 210.15314 0 3763.2701 7.0964224
|
|
3350 19051.087 235.32511 0 3763.3042 7.0039981
|
|
3400 17984.109 432.92549 0 3763.316 19.525696
|
|
3450 19816.122 93.46903 0 3763.1212 0.93406363
|
|
3500 16116.959 778.80017 0 3763.4223 -16.393122
|
|
3550 18360.763 362.74217 0 3762.8834 -1.6392609
|
|
3600 17932.893 442.36815 0 3763.2742 -4.5284033
|
|
3650 19361.757 177.48543 0 3762.996 2.9534892
|
|
3700 16171.988 768.78945 0 3763.6021 13.745857
|
|
3750 20139.429 33.883266 0 3763.4072 -3.2396898
|
|
3800 18827.574 276.59438 0 3763.1822 2.0190596
|
|
3850 19014.653 242.23251 0 3763.4646 2.3020369
|
|
3900 19035.411 238.45939 0 3763.5355 4.6373723
|
|
3950 19853.791 86.8932 0 3763.5212 4.0194756
|
|
4000 17410.265 538.42567 0 3762.5488 17.95381
|
|
4050 18206.278 391.36957 0 3762.9025 -13.769983
|
|
4100 18808.965 279.8479 0 3762.9896 6.0082648
|
|
4150 19232.014 202.09792 0 3763.582 -10.281477
|
|
4200 18792.127 283.21841 0 3763.242 -10.635301
|
|
4250 19145.491 217.48336 0 3762.9447 2.1471563
|
|
4300 19664.887 121.93826 0 3763.5839 -2.0730994
|
|
4350 19700.745 115.21856 0 3763.5047 2.8774214
|
|
4400 19578.899 137.66468 0 3763.3866 8.4984611
|
|
4450 18859.58 271.0341 0 3763.5489 5.2645569
|
|
4500 18464.886 343.87376 0 3763.2971 3.3130349
|
|
4550 19630.341 128.23266 0 3763.4811 4.2969524
|
|
4600 19437.701 164.00094 0 3763.5752 5.1130661
|
|
4650 19755.71 105.08536 0 3763.5503 -0.6517046
|
|
4700 19462.629 158.25383 0 3762.4444 -0.30468036
|
|
4750 19907.555 76.921174 0 3763.5055 3.4400883
|
|
4800 17463.04 529.62954 0 3763.5258 -18.109666
|
|
4850 18843.915 273.9062 0 3763.52 6.1277136
|
|
4900 19932.837 72.164658 0 3763.4308 3.8475873
|
|
4950 18789.577 283.59769 0 3763.149 11.854926
|
|
5000 19848.608 87.756004 0 3763.4242 -2.9271941
|
|
5050 19386.057 173.20964 0 3763.2202 -14.592158
|
|
5100 19562.287 140.98305 0 3763.6288 1.469574
|
|
5150 19768.169 102.77988 0 3763.5518 1.109855
|
|
5200 16491.44 708.59683 0 3762.5672 30.415205
|
|
5250 18348.29 365.43425 0 3763.2658 2.133794
|
|
5300 18310.805 372.23677 0 3763.1266 3.6232592
|
|
5350 19442.213 162.69223 0 3763.1021 -2.2352529
|
|
5400 19108.516 224.58431 0 3763.1983 -5.4827686
|
|
5450 19038.769 237.71604 0 3763.414 2.2536906
|
|
5500 18915.343 260.50945 0 3763.3508 6.4433856
|
|
5550 19806.543 95.410393 0 3763.2888 7.1573806
|
|
5600 19586.43 136.20593 0 3763.3226 4.2084232
|
|
5650 18934.674 256.87502 0 3763.296 1.0652817
|
|
5700 19379.411 174.63723 0 3763.4171 -16.099846
|
|
5750 17966.907 435.65528 0 3762.8602 15.573477
|
|
5800 18863.305 270.01624 0 3763.2208 3.2727217
|
|
5850 17928.61 443.11194 0 3763.2249 -0.37865943
|
|
5900 17379.69 544.76612 0 3763.2272 -5.7065719
|
|
5950 18361.744 362.60908 0 3762.932 -4.3958323
|
|
6000 18704.038 298.94878 0 3762.6594 6.898019
|
|
6050 15936.467 810.92728 0 3762.1249 18.422274
|
|
6100 17071.849 601.99083 0 3763.4443 4.2280601
|
|
6150 19822.301 92.132151 0 3762.9286 1.6855602
|
|
6200 19163.87 214.14753 0 3763.0124 5.3184996
|
|
6250 20161.078 29.407194 0 3762.9401 -0.67242018
|
|
6300 18796.357 282.07065 0 3762.8776 8.1775067
|
|
6350 19366.986 176.12874 0 3762.6076 -2.7479103
|
|
6400 19425.061 165.31052 0 3762.544 -12.916694
|
|
6450 17189.915 578.9515 0 3762.2691 4.9303412
|
|
6500 19875.308 81.917933 0 3762.5306 -0.93951735
|
|
6550 18302.585 372.46303 0 3761.8306 1.9560909
|
|
6600 19877.135 81.515781 0 3762.4668 -1.3991682
|
|
6650 19694.771 114.94067 0 3762.1205 -15.72083
|
|
6700 20049.45 49.38756 0 3762.2486 1.323048
|
|
6750 19113.647 222.15998 0 3761.7242 -6.1599285
|
|
6800 19405.364 168.71339 0 3762.2994 -4.3191765
|
|
6850 18441.771 346.66103 0 3761.8039 19.964057
|
|
6900 19544.094 143.03104 0 3762.3077 -3.41341
|
|
6950 19896.176 77.856807 0 3762.3338 0.11828835
|
|
7000 18710.926 297.28247 0 3762.2688 -0.59552027
|
|
7050 19226.752 202.05067 0 3762.5602 -1.8533644
|
|
7100 19320.172 184.76008 0 3762.5698 7.7909331
|
|
7150 19780.388 99.586065 0 3762.6209 8.2095401
|
|
7200 19088.724 227.32895 0 3762.2778 7.6855317
|
|
7250 19776.649 100.32237 0 3762.6648 0.94044622
|
|
7300 18507.22 335.55097 0 3762.814 -6.1662299
|
|
7350 17885.867 450.59261 0 3762.7901 1.2499902
|
|
7400 18262.199 380.80199 0 3762.6908 7.3392868
|
|
7450 19049.569 234.51188 0 3762.2099 5.1244012
|
|
7500 19553.726 141.36592 0 3762.4263 -3.8237895
|
|
7550 20185.751 24.610159 0 3762.7121 -10.932579
|
|
7600 17392.717 541.77079 0 3762.6442 -0.43384802
|
|
7650 20068.739 46.210036 0 3762.6432 -0.6828593
|
|
7700 17724.249 480.46375 0 3762.7321 4.6817369
|
|
7750 17343.196 551.13155 0 3762.8346 -2.1896616
|
|
7800 19879.224 81.449925 0 3762.7877 -5.5050054
|
|
7850 19447.49 161.05987 0 3762.4468 6.5551059
|
|
7900 19347.279 179.92264 0 3762.752 -0.22128912
|
|
7950 16111.259 779.90909 0 3763.4756 16.245065
|
|
8000 18793.831 282.55644 0 3762.8956 2.7542217
|
|
8050 17743.028 476.45151 0 3762.1974 27.194554
|
|
8100 19009.972 242.36714 0 3762.7324 1.2892353
|
|
8150 16678.474 674.54525 0 3763.1516 -10.118094
|
|
8200 17031.072 609.20451 0 3763.1067 -5.3547397
|
|
8250 19069.215 231.72951 0 3763.0656 11.653116
|
|
8300 18974.009 249.2464 0 3762.9518 8.5281104
|
|
8350 18258.716 381.94584 0 3763.1896 -2.3827747
|
|
8400 19159.557 215.19237 0 3763.2586 -10.596898
|
|
8450 18872.368 268.50254 0 3763.3856 -18.567827
|
|
8500 19220.617 203.86825 0 3763.2417 6.0196396
|
|
8550 19324.087 184.72918 0 3763.2639 -7.5202105
|
|
8600 19692.651 116.4876 0 3763.2748 -5.0995987
|
|
8650 19006.487 243.54291 0 3763.2627 -4.3110571
|
|
8700 18569.611 324.39458 0 3763.2114 9.70503
|
|
8750 18603.877 317.36329 0 3762.5258 11.849356
|
|
8800 19389.768 172.48258 0 3763.1803 10.449119
|
|
8850 19102.996 225.58959 0 3763.1815 0.71895877
|
|
8900 19585.652 135.95989 0 3762.9325 1.0242045
|
|
8950 19161.635 214.28295 0 3762.7338 2.1946644
|
|
9000 19724.587 110.24248 0 3762.9438 -1.4725699
|
|
9050 18898.222 263.31908 0 3762.9899 5.2519867
|
|
9100 18757.963 288.77375 0 3762.4706 6.6961009
|
|
9150 19828.253 91.178602 0 3763.0773 2.1940149
|
|
9200 19173.574 212.43267 0 3763.0944 -2.1554184
|
|
9250 19537.506 144.98302 0 3763.0396 0.49527878
|
|
9300 17573.062 508.41377 0 3762.6845 13.408224
|
|
9350 20041.904 51.66773 0 3763.1314 -1.4383526
|
|
9400 19788.001 98.546699 0 3762.9914 0.94893555
|
|
9450 19221.146 203.77535 0 3763.2469 -3.6082923
|
|
9500 19864.374 84.617003 0 3763.2048 -3.1142322
|
|
9550 18497.395 337.75311 0 3763.1966 5.8593905
|
|
9600 19968.433 65.464516 0 3763.3224 0.22354534
|
|
9650 19879.617 82.015812 0 3763.4264 -1.7947438
|
|
9700 19525.5 147.67058 0 3763.5039 0.9870726
|
|
9750 19387.903 173.04252 0 3763.3949 6.3543366
|
|
9800 18996.326 245.74232 0 3763.5804 10.384497
|
|
9850 19064.592 233.24533 0 3763.7253 -0.7632773
|
|
9900 19205.165 207.15936 0 3763.6714 7.5682042
|
|
9950 18962.217 252.13659 0 3763.6582 -1.4248706
|
|
10000 19978.362 63.931872 0 3763.6285 5.7744071
|
|
Loop time of 12.1891 on 4 procs for 10000 steps with 81 atoms
|
|
|
|
Pair time (%) = 0.0662276 (0.543334)
|
|
Neigh time (%) = 0.0338305 (0.277547)
|
|
Comm time (%) = 3.13 (25.6786)
|
|
Outpt time (%) = 0.146275 (1.20004)
|
|
Other time (%) = 8.81278 (72.3004)
|
|
|
|
Nlocal: 20.25 ave 39 max 0 min
|
|
Histogram: 1 1 0 0 0 0 0 0 0 2
|
|
Nghost: 16.75 ave 39 max 1 min
|
|
Histogram: 2 0 0 0 0 0 1 0 0 1
|
|
Neighs: 207.75 ave 533 max 0 min
|
|
Histogram: 2 0 0 0 0 1 0 0 0 1
|
|
|
|
Total # of neighbors = 831
|
|
Ave neighs/atom = 10.2593
|
|
Neighbor list builds = 995
|
|
Dangerous builds = 965
|