forked from lijiext/lammps
306 lines
17 KiB
Groff
306 lines
17 KiB
Groff
LAMMPS (12 Feb 2007)
|
|
# Simple rigid body system
|
|
|
|
units lj
|
|
atom_style atomic
|
|
|
|
pair_style lj/cut 2.5
|
|
|
|
read_data data.rigid
|
|
1 by 1 by 1 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 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
|
|
|
# 1 chain 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 <> 36 45
|
|
10 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 clump5 clump6 clump7 clump8 clump9
|
|
1 clusters, 9 bodies, 8 joints, 81 atoms
|
|
|
|
# 2 chains 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 <> 37 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
|
|
#fix 2 all poems group clump5 clump6 clump7 clump8 clump9
|
|
|
|
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 = 1.50473 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
0 217.7783 3430.3907 0 3466.6871 -2.7403788
|
|
50 13679.637 1404.2468 0 3684.1863 12.446066
|
|
100 16777.225 888.87665 0 3685.0808 -31.828677
|
|
150 19595.365 418.45042 0 3684.3446 40.709078
|
|
200 18524.188 596.47273 0 3683.8375 -0.8159371
|
|
250 21015.789 180.96521 0 3683.5967 -10.042469
|
|
300 20785.513 219.25314 0 3683.5053 2.6452719
|
|
350 21072.46 171.2554 0 3683.3321 7.0609024
|
|
400 19956.414 356.36381 0 3682.4328 19.320259
|
|
450 20724.42 227.73284 0 3681.8028 8.1259249
|
|
500 20152.578 322.71466 0 3681.4777 5.4929878
|
|
550 20017.022 345.29701 0 3681.4673 5.4661666
|
|
600 17897.743 698.72196 0 3681.6791 3.2854742
|
|
650 17297.758 796.60256 0 3679.5623 15.191113
|
|
700 18581.934 584.29715 0 3681.2861 5.1588289
|
|
750 21774.158 52.821062 0 3681.8474 -10.775664
|
|
800 21604.055 81.188546 0 3681.8644 -3.2045743
|
|
850 17821.483 711.53827 0 3681.7854 7.4384277
|
|
900 21033.292 175.98127 0 3681.5299 -16.345167
|
|
950 20968.166 186.59847 0 3681.2929 -2.330456
|
|
1000 20490.66 266.19375 0 3681.3037 11.787983
|
|
1050 20222.396 310.94072 0 3681.34 -8.3459539
|
|
1100 21321.687 127.61533 0 3681.2299 -1.2184717
|
|
1150 20849.582 206.01695 0 3680.9472 -0.86699156
|
|
1200 21815.003 45.317415 0 3681.1512 1.5988314
|
|
1250 18655.437 572.41453 0 3681.654 10.064077
|
|
1300 20780.781 217.36506 0 3680.8286 6.053862
|
|
1350 20558.972 254.36481 0 3680.8601 -3.6773966
|
|
1400 21485.029 99.812935 0 3680.6511 -16.185472
|
|
1450 21771.107 52.159605 0 3680.6775 -2.4756675
|
|
1500 21520.948 93.503934 0 3680.3286 2.1023577
|
|
1550 21351.418 121.68138 0 3680.2511 5.5159957
|
|
1600 20778.805 216.92176 0 3680.0559 15.089186
|
|
1650 21477.638 100.2183 0 3679.8247 -1.1045812
|
|
1700 18501.341 596.47889 0 3680.0357 -15.67966
|
|
1750 18563.642 587.34786 0 3681.2882 33.532195
|
|
1800 19110.187 494.82315 0 3679.8543 18.024044
|
|
1850 21364.193 119.2351 0 3679.9339 2.5291255
|
|
1900 20146.632 322.14766 0 3679.9197 5.7312569
|
|
1950 20692.671 231.25335 0 3680.0319 4.2977718
|
|
2000 20943.904 189.1123 0 3679.7629 -22.645328
|
|
2050 19668.094 401.82367 0 3679.8394 3.625351
|
|
2100 20280.495 299.75279 0 3679.8352 7.4808501
|
|
2150 19181.964 483.50484 0 3680.4989 22.618437
|
|
2200 21300.002 130.73207 0 3680.7324 4.7107204
|
|
2250 20487.278 266.58364 0 3681.13 -8.6436788
|
|
2300 18653.922 572.11506 0 3681.102 -5.2650803
|
|
2350 21513.162 95.675284 0 3681.2022 -9.358275
|
|
2400 21466.87 103.46516 0 3681.2768 -29.576898
|
|
2450 20098.852 332.48096 0 3682.2896 35.802574
|
|
2500 20763.224 221.86356 0 3682.401 -12.492465
|
|
2550 20425.308 278.04709 0 3682.265 -22.360414
|
|
2600 21467.742 104.32441 0 3682.2815 -10.062558
|
|
2650 20774.17 220.00066 0 3682.3623 5.2193436
|
|
2700 18569.233 587.73881 0 3682.6109 22.145192
|
|
2750 20654.466 239.78519 0 3682.1961 -6.9106068
|
|
2800 20814.792 213.06343 0 3682.1954 -6.9316614
|
|
2850 16353.471 956.9648 0 3682.5433 34.229058
|
|
2900 19519.089 429.00752 0 3682.189 8.7072031
|
|
2950 20171.665 320.18684 0 3682.1309 2.7223515
|
|
3000 20470.108 270.26106 0 3681.9457 -8.2674499
|
|
3050 20359.511 288.83368 0 3682.0856 -4.69092
|
|
3100 19856.099 372.69336 0 3682.0432 9.3653131
|
|
3150 20561.401 254.89391 0 3681.794 6.7807193
|
|
3200 18974.717 519.59328 0 3682.0462 14.028207
|
|
3250 17201.03 816.05668 0 3682.895 30.827229
|
|
3300 21032.748 176.57229 0 3682.0304 -8.8776478
|
|
3350 17299.203 798.82174 0 3682.0222 -6.5474977
|
|
3400 16871.128 870.67484 0 3682.5295 -23.235008
|
|
3450 19319.303 462.06051 0 3681.9443 -11.811901
|
|
3500 17860.126 705.48294 0 3682.1705 -15.992033
|
|
3550 21874.357 36.186306 0 3681.9124 -2.4098493
|
|
3600 21393.595 116.22067 0 3681.8199 -10.262929
|
|
3650 20544.718 257.71089 0 3681.8306 0.55484185
|
|
3700 20330.417 293.63761 0 3682.0404 16.661746
|
|
3750 21244.461 141.09081 0 3681.8343 4.9615754
|
|
3800 19958.592 355.64853 0 3682.0806 13.979713
|
|
3850 21497.423 98.927167 0 3681.8309 -6.621684
|
|
3900 21769.359 53.67612 0 3681.9026 -1.926207
|
|
3950 19975.772 352.52452 0 3681.8198 9.245817
|
|
4000 21113.483 163.03078 0 3681.9446 2.7569744
|
|
4050 19709.067 397.27579 0 3682.1202 -3.0811456
|
|
4100 21815.578 46.077634 0 3682.0073 -12.520188
|
|
4150 21642.428 74.997052 0 3682.0685 -1.1460009
|
|
4200 19928.01 360.19492 0 3681.53 8.857095
|
|
4250 17863.117 703.82283 0 3681.009 33.346649
|
|
4300 20382.848 284.9686 0 3682.1099 -7.0563493
|
|
4350 21589.546 83.691599 0 3681.9492 -6.3466935
|
|
4400 21561.341 88.259907 0 3681.8167 -0.05858595
|
|
4450 19016.303 512.39829 0 3681.7821 43.125503
|
|
4500 20065.798 337.40858 0 3681.7083 1.7677159
|
|
4550 19263.771 471.03594 0 3681.6644 -23.462523
|
|
4600 20845.688 207.74162 0 3682.023 0.16598388
|
|
4650 19646.643 407.84353 0 3682.2841 11.884842
|
|
4700 20692.329 233.43094 0 3682.1524 -14.265029
|
|
4750 17999.182 682.2895 0 3682.1531 -25.09426
|
|
4800 20585.117 251.43776 0 3682.2906 10.111397
|
|
4850 19368.488 453.98051 0 3682.0618 6.199069
|
|
4900 20416.868 279.66263 0 3682.474 7.5050136
|
|
4950 21376.045 119.55597 0 3682.2302 -9.6343892
|
|
5000 21346.337 124.42913 0 3682.1519 -3.6930357
|
|
5050 19787.72 384.70087 0 3682.6542 -5.855159
|
|
5100 20440.061 275.27592 0 3681.9528 1.7528745
|
|
5150 15625.189 1079.1543 0 3683.3525 19.539205
|
|
5200 20308.779 297.80498 0 3682.6014 8.9223119
|
|
5250 21044.849 175.43646 0 3682.9113 5.2785373
|
|
5300 20543.584 258.744 0 3682.6747 1.2007699
|
|
5350 21171.39 154.69163 0 3683.2566 -12.896011
|
|
5400 19626.405 409.45045 0 3680.518 16.150799
|
|
5450 20550.071 258.26489 0 3683.2766 -21.262685
|
|
5500 19104.84 499.01387 0 3683.1539 11.949545
|
|
5550 19559.267 422.41448 0 3682.2923 3.8829356
|
|
5600 20044.332 342.61709 0 3683.3391 -1.7700503
|
|
5650 21953.27 25.016694 0 3683.8951 -22.754979
|
|
5700 21639.986 77.352619 0 3684.017 -15.578393
|
|
5750 21144.414 159.81932 0 3683.8884 -9.0956708
|
|
5800 19267.59 472.68582 0 3683.9509 12.517057
|
|
5850 21221.184 146.53726 0 3683.4012 -0.35975116
|
|
5900 21141.226 159.83342 0 3683.371 0.79471018
|
|
5950 20417.806 280.84037 0 3683.808 -4.380384
|
|
6000 15946.467 1025.7528 0 3683.4973 -2.9233738
|
|
6050 20307.785 299.10545 0 3683.7362 -7.6865743
|
|
6100 18110.389 663.98174 0 3682.3799 4.1591862
|
|
6150 19958.364 357.9562 0 3684.3502 0.64161306
|
|
6200 18283.091 637.04273 0 3684.2246 1.3409324
|
|
6250 17081.956 837.9693 0 3684.962 -6.7113704
|
|
6300 21382.883 120.98513 0 3684.7989 -13.987822
|
|
6350 19952.702 359.01391 0 3684.4642 6.3550454
|
|
6400 20832.557 212.50673 0 3684.5995 -1.5787609
|
|
6450 18646.002 577.10671 0 3684.7738 7.7299342
|
|
6500 18261.033 641.30218 0 3684.8076 17.386854
|
|
6550 18426.877 613.53329 0 3684.6794 -3.3462219
|
|
6600 20349.993 293.18762 0 3684.8531 -12.422327
|
|
6650 21112.2 166.06059 0 3684.7606 -6.7451773
|
|
6700 20046.245 343.52129 0 3684.5621 -4.0057021
|
|
6750 20834.1 212.52233 0 3684.8724 -1.5556583
|
|
6800 21150.619 159.68754 0 3684.7908 -1.5850612
|
|
6850 20008.249 350.12255 0 3684.8308 6.4872768
|
|
6900 18654.888 575.51473 0 3684.6627 -17.992304
|
|
6950 19708.289 400.17932 0 3684.8942 7.0106327
|
|
7000 20437.426 278.17876 0 3684.4164 6.2019137
|
|
7050 19604.082 416.96446 0 3684.3114 -3.924055
|
|
7100 18301.87 633.03111 0 3683.3428 19.029745
|
|
7150 18558.782 591.49191 0 3684.6222 25.690348
|
|
7200 16746.788 894.4891 0 3685.6204 9.3897347
|
|
7250 19956.035 358.65844 0 3684.6642 2.9307876
|
|
7300 21612.74 82.596669 0 3684.7199 -6.0761772
|
|
7350 21082.361 170.97104 0 3684.6979 -1.6531911
|
|
7400 21447.623 110.03038 0 3684.6342 -9.6680921
|
|
7450 21815.262 48.645261 0 3684.5222 -2.4194461
|
|
7500 21586.807 86.513539 0 3684.3147 0.80475725
|
|
7550 21432.021 112.08344 0 3684.087 3.7213279
|
|
7600 18765.76 557.30844 0 3684.9351 25.566982
|
|
7650 19237.591 477.51887 0 3683.784 -0.93181342
|
|
7700 20058.61 340.75274 0 3683.8544 4.1984966
|
|
7750 21689.282 69.4903 0 3684.3707 -8.0484797
|
|
7800 21149.046 159.71259 0 3684.5537 7.1881243
|
|
7850 19334.412 461.23349 0 3683.6355 14.066324
|
|
7900 21263.983 140.83705 0 3684.8343 -14.739146
|
|
7950 20871.691 206.2356 0 3684.8508 -11.575259
|
|
8000 18916.496 531.93786 0 3684.6872 -20.395653
|
|
8050 20703.238 233.97858 0 3684.5183 4.2191304
|
|
8100 19544.399 426.74441 0 3684.1442 15.563275
|
|
8150 17578.916 755.02603 0 3684.8454 23.23474
|
|
8200 18121.828 663.35414 0 3683.6588 -23.277149
|
|
8250 19000.859 515.63274 0 3682.4425 8.1499185
|
|
8300 16312.856 965.20527 0 3684.0147 69.340264
|
|
8350 17908.285 699.50533 0 3684.2195 -13.64631
|
|
8400 19971.59 355.22033 0 3683.8187 6.2163041
|
|
8450 13617.129 1415.4014 0 3684.9229 -9.1829017
|
|
8500 20374.985 288.34097 0 3684.1719 1.0194401
|
|
8550 21452.212 108.96717 0 3684.3359 -8.0882838
|
|
8600 17196.613 818.7652 0 3684.8674 -2.1874477
|
|
8650 21510.389 99.326067 0 3684.3909 -3.5449392
|
|
8700 21446.623 109.76972 0 3684.2068 -0.76115037
|
|
8750 20700.162 234.50311 0 3684.5301 2.0551713
|
|
8800 21686.769 69.759974 0 3684.2215 -3.6322891
|
|
8850 20892.916 201.69594 0 3683.8486 0.57163157
|
|
8900 18095.714 668.44418 0 3684.3965 19.055292
|
|
8950 21325.044 129.56368 0 3683.7377 2.2916549
|
|
9000 20739.771 227.15562 0 3683.7842 -6.4759144
|
|
9050 20683.885 235.94003 0 3683.2543 1.8163478
|
|
9100 21432.386 111.08386 0 3683.1483 -9.5573949
|
|
9150 21686.43 69.315468 0 3683.7205 2.1854565
|
|
9200 16916.728 864.20897 0 3683.6636 7.2632357
|
|
9250 20122.374 329.80422 0 3683.5332 6.2589988
|
|
9300 20621.693 246.58967 0 3683.5386 -20.210043
|
|
9350 20343.792 292.92921 0 3683.5612 0.47974589
|
|
9400 20334.062 294.47957 0 3683.4899 -5.5269222
|
|
9450 20971.669 188.26826 0 3683.5464 1.5825497
|
|
9500 20948.938 191.99574 0 3683.4855 1.7294775
|
|
9550 21557.149 90.697719 0 3683.5559 4.5248095
|
|
9600 21121.109 162.83027 0 3683.0151 -3.8673505
|
|
9650 21306.551 132.27859 0 3683.3704 -0.05028404
|
|
9700 21064.24 172.82072 0 3683.5273 1.7248916
|
|
9750 18962.129 523.71798 0 3684.0729 17.93568
|
|
9800 21192.894 151.77036 0 3683.9193 -0.2514556
|
|
9850 20585.229 252.91402 0 3683.7855 9.2033197
|
|
9900 21584.165 86.429361 0 3683.7902 -5.4686156
|
|
9950 21190.652 151.98402 0 3683.7593 -3.5815764
|
|
10000 20061.072 340.24042 0 3683.7525 -2.2008049
|
|
Loop time of 25.7955 on 1 procs for 10000 steps with 81 atoms
|
|
|
|
Pair time (%) = 0.950715 (3.68559)
|
|
Neigh time (%) = 0.339646 (1.31669)
|
|
Comm time (%) = 0.113344 (0.439395)
|
|
Outpt time (%) = 0.168425 (0.652924)
|
|
Other time (%) = 24.2234 (93.9054)
|
|
|
|
Nlocal: 81 ave 81 max 81 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 60 ave 60 max 60 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 721 ave 721 max 721 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 721
|
|
Ave neighs/atom = 8.90123
|
|
Neighbor list builds = 989
|
|
Dangerous builds = 911
|