forked from lijiext/lammps
154 lines
6.5 KiB
Groff
154 lines
6.5 KiB
Groff
LAMMPS (1 Oct 2006)
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# 2d LJ crack simulation
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dimension 2
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boundary s s p
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atom_style atomic
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neighbor 0.3 bin
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neigh_modify delay 5
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# create geometry
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lattice hex 0.93
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region box block 0 100 0 40 -0.25 0.25
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create_box 5 box
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Created box = (0 0 -0.278569) to (111.428 77.1994 0.278569)
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2 by 2 by 1 processor grid
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create_atoms 1
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Created 8141 atoms
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mass 1 1.0
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mass 2 1.0
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mass 3 1.0
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mass 4 1.0
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mass 5 1.0
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# LJ potentials
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pair_style lj/cut 2.5
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pair_coeff * * 1.0 1.0 2.5
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# define groups
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region 1 block INF INF INF 1.25 INF INF
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group lower region 1
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302 atoms in group lower
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region 2 block INF INF 38.75 INF INF INF
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group upper region 2
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302 atoms in group upper
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group boundary union lower upper
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604 atoms in group boundary
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group mobile subtract all boundary
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7537 atoms in group mobile
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region leftupper block INF 20 20 INF INF INF
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region leftlower block INF 20 INF 20 INF INF
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group leftupper region leftupper
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841 atoms in group leftupper
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group leftlower region leftlower
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841 atoms in group leftlower
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set leftupper atom 2
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841 settings made
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set leftlower atom 3
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841 settings made
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set lower atom 4
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302 settings made
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set upper atom 5
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302 settings made
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# initial velocities
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temperature new mobile full
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velocity mobile create 0.01 887723 temp new
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velocity upper set 0.0 0.02 0.0
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velocity mobile ramp vy 0.0 0.02 y 1.25 38.75 sum yes
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# fixes
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fix 1 all nve
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fix 2 boundary setforce NULL 0.0 0.0
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# run
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timestep 0.003
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thermo 1000
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thermo_modify temp new
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neigh_modify exclude type 2 3
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dump 1 all atom 250 dump.crack
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run 50000
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Memory usage per processor = 1.59725 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 0.010256205 -3.2595015 0 -3.2500081 -0.10145136 4792.6107
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1000 0.0050437246 -3.254635 0 -3.2499665 -0.12740271 4792.6107
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2000 0.0051505282 -3.2543692 0 -3.2496018 -0.15978403 4805.4017
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3000 0.0052701189 -3.2540454 0 -3.2491672 -0.17795883 4809.4575
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4000 0.0050604962 -3.2533431 0 -3.2486589 -0.18962575 4812.2411
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5000 0.0049888551 -3.2525578 0 -3.24794 -0.23962697 4815.939
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6000 0.0049676582 -3.251678 0 -3.2470799 -0.30927631 4820.4945
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7000 0.0051188772 -3.2507304 0 -3.2459922 -0.3909741 4828.8381
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8000 0.0048922662 -3.2493836 0 -3.2448552 -0.47790517 4841.9077
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9000 0.0049338477 -3.2480837 0 -3.2435168 -0.53340641 4849.3327
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10000 0.0049211223 -3.2466777 0 -3.2421226 -0.55379297 4855.6764
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11000 0.004895836 -3.2450776 0 -3.2405459 -0.56007065 4862.5721
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12000 0.004847489 -3.2434006 0 -3.2389137 -0.57998486 4863.9277
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13000 0.0047955582 -3.2415024 0 -3.2370635 -0.62542252 4870.6003
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14000 0.0048552089 -3.2396028 0 -3.2351087 -0.697236 4879.871
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15000 0.0048752032 -3.2375516 0 -3.233039 -0.76918523 4884.5734
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16000 0.0046965458 -3.2352968 0 -3.2309496 -0.82908331 4893.1926
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17000 0.0047868592 -3.2330762 0 -3.2286454 -0.85754888 4901.71
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18000 0.0047852616 -3.2307132 0 -3.2262838 -0.86919067 4909.8698
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19000 0.0047361082 -3.2281639 0 -3.2237801 -0.85109691 4912.5836
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20000 0.0048659736 -3.2257135 0 -3.2212095 -0.83986478 4916.5374
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21000 0.0049814043 -3.2232926 0 -3.2186817 -0.86128523 4923.9807
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22000 0.0049472744 -3.2207762 0 -3.2161969 -0.90337572 4931.7271
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23000 0.0053349592 -3.218575 0 -3.2136369 -0.97893232 4945.9715
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24000 0.0057755443 -3.2162642 0 -3.2109182 -1.0095182 4956.3791
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25000 0.0062190601 -3.2140052 0 -3.2082487 -1.0088874 4960.5377
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26000 0.0068001305 -3.2117942 0 -3.2054998 -0.96727393 4962.4079
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27000 0.0068225494 -3.2091441 0 -3.2028289 -0.91504959 4962.4468
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28000 0.0069100602 -3.2064225 0 -3.2000264 -0.9131624 4963.4009
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29000 0.0077073146 -3.2044225 0 -3.1972885 -0.97931905 4976.6434
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30000 0.0085530911 -3.2023628 0 -3.1944458 -1.0335604 4991.859
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31000 0.0090489847 -3.2000739 0 -3.191698 -1.0499238 5006.1205
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32000 0.009457073 -3.197803 0 -3.1890493 -1.0415395 5007.1136
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33000 0.0097449781 -3.1954191 0 -3.1863989 -0.97523426 5008.9351
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34000 0.010638648 -3.1933196 0 -3.1834722 -0.90641914 5009.8972
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35000 0.011724943 -3.1915042 0 -3.1806513 -0.86280832 5030.2601
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36000 0.012543854 -3.1897197 0 -3.1781088 -0.84498685 5058.0726
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37000 0.01425216 -3.1884117 0 -3.1752195 -0.89131599 5072.3266
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38000 0.017711377 -3.188949 0 -3.1725549 -0.83909256 5084.0891
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39000 0.022008898 -3.19099 0 -3.1706181 -0.75142283 5087.7576
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40000 0.026220897 -3.1935289 0 -3.1692583 -0.62636117 5093.7415
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41000 0.025508399 -3.1919886 0 -3.1683775 -0.42605643 5088.3384
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42000 0.026889328 -3.192089 0 -3.1671996 -0.34017637 5066.1245
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43000 0.028720644 -3.1925244 0 -3.1659399 -0.19561049 5083.1913
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44000 0.031213331 -3.1937329 0 -3.1648411 -0.35065498 5095.7582
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45000 0.031451475 -3.1922953 0 -3.1631831 -0.53502981 5109.9177
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46000 0.030623132 -3.1903208 0 -3.1619753 -0.55300441 5125.4041
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47000 0.031375 -3.1895766 0 -3.1605352 -0.5385838 5157.0846
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48000 0.030875482 -3.1879308 0 -3.1593517 -0.48509753 5161.8136
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49000 0.031761391 -3.1879906 0 -3.1585915 -0.44146775 5160.5089
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50000 0.032235944 -3.1871767 0 -3.1573383 -0.38658394 5152.5279
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Loop time of 71.1028 on 4 procs for 50000 steps with 8141 atoms
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Pair time (%) = 45.4344 (63.8997)
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Neigh time (%) = 0.87692 (1.23331)
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Comm time (%) = 10.6446 (14.9707)
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Outpt time (%) = 2.95593 (4.15726)
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Other time (%) = 11.1909 (15.7391)
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Nlocal: 2035.25 ave 2081 max 1974 min
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Histogram: 1 0 0 1 0 0 0 0 1 1
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Nghost: 203.5 ave 245 max 162 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Neighs: 17703.8 ave 18117 max 17273 min
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Histogram: 1 1 0 0 0 0 0 0 1 1
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Total # of neighbors = 70815
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Ave neighs/atom = 8.69856
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Neighbor list builds = 467
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Dangerous builds = 0
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