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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1 by 1 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 = 2.04243 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 0.010233422 -3.2595015 0 -3.2500292 -0.10147524 4792.6107
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1000 0.0051057052 -3.2546357 0 -3.2499098 -0.13099352 4792.6107
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2000 0.0051305159 -3.2543693 0 -3.2496204 -0.16341482 4807.4758
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3000 0.005186568 -3.2539935 0 -3.2491927 -0.17782954 4808.2338
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4000 0.005087842 -3.2533474 0 -3.248638 -0.18347851 4814.6291
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5000 0.004952798 -3.2525326 0 -3.2479482 -0.23680218 4819.1809
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6000 0.004991209 -3.2516461 0 -3.2470261 -0.30814679 4826.0224
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7000 0.004944807 -3.2506197 0 -3.2460426 -0.39136722 4830.7072
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8000 0.0049376929 -3.2494443 0 -3.2448739 -0.48674075 4839.3787
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9000 0.0050078092 -3.2482053 0 -3.24357 -0.53039175 4853.1439
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10000 0.004983781 -3.2466688 0 -3.2420557 -0.55385151 4857.416
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11000 0.0049723432 -3.2451304 0 -3.2405279 -0.56009417 4862.5452
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12000 0.0049013912 -3.243408 0 -3.2388712 -0.57381742 4865.356
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13000 0.0048043804 -3.2415478 0 -3.2371007 -0.62822628 4866.3058
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14000 0.0048263329 -3.2395963 0 -3.2351289 -0.69278151 4872.0789
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15000 0.0047872575 -3.2375073 0 -3.2330761 -0.77081332 4885.8904
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16000 0.0047945553 -3.2353167 0 -3.2308787 -0.82826028 4893.1664
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17000 0.0047216486 -3.2330128 0 -3.2286423 -0.86086905 4902.0617
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18000 0.0047886085 -3.2306714 0 -3.226239 -0.86709584 4912.8232
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19000 0.0048029287 -3.2282267 0 -3.223781 -0.8478792 4914.5926
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20000 0.0049477774 -3.22582 0 -3.2212403 -0.83551748 4917.3514
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21000 0.0050097792 -3.2233599 0 -3.2187228 -0.83827951 4924.4496
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22000 0.0052037073 -3.2210367 0 -3.21622 -0.87712941 4935.4747
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23000 0.005250599 -3.2186209 0 -3.2137608 -0.95723098 4947.854
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24000 0.0056583383 -3.2164899 0 -3.2112524 -0.99733057 4959.3194
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25000 0.006177144 -3.2143646 0 -3.2086469 -0.99156085 4966.2512
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26000 0.0065570098 -3.2120894 0 -3.2060201 -0.94420666 4960.9584
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27000 0.0065182894 -3.2093666 0 -3.2033331 -0.87993179 4961.9079
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28000 0.0068038044 -3.2067846 0 -3.2004869 -0.86598793 4967.889
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29000 0.0077170662 -3.2049416 0 -3.1977985 -0.91334819 4981.938
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30000 0.0081816546 -3.2027043 0 -3.1951312 -0.9653003 4996.292
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31000 0.0089120183 -3.2008682 0 -3.192619 -0.99183521 5012.9271
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32000 0.0095675927 -3.1988646 0 -3.1900086 -0.98991289 5018.881
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33000 0.010803232 -3.1974474 0 -3.1874477 -0.94112062 5012.4944
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34000 0.011158339 -3.195224 0 -3.1848955 -0.88514756 5006.3799
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35000 0.011756548 -3.193118 0 -3.1822359 -0.83787516 5002.794
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36000 0.011908147 -3.1908085 0 -3.179786 -0.82041392 5013.2137
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37000 0.01424843 -3.1903622 0 -3.1771736 -0.86593745 5045.4358
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38000 0.015513677 -3.1889279 0 -3.1745681 -0.84618406 5058.7819
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39000 0.017516672 -3.1885197 0 -3.1723059 -0.73798007 5086.8443
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40000 0.019448731 -3.1885754 0 -3.1705732 -0.59681319 5093.1044
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41000 0.021088915 -3.1885922 0 -3.1690718 -0.5085097 5089.6132
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42000 0.023948616 -3.1898036 0 -3.1676362 -0.45605083 5082.7572
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43000 0.025588509 -3.1896794 0 -3.1659941 -0.34855967 5111.1438
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44000 0.027568866 -3.1906457 0 -3.1651273 -0.41081127 5116.295
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45000 0.028445821 -3.1899978 0 -3.1636677 -0.36970991 5130.3322
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46000 0.028961863 -3.1898316 0 -3.1630238 -0.30874643 5129.4113
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47000 0.029932222 -3.1901868 0 -3.1624809 -0.28285013 5154.4915
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48000 0.030490267 -3.1898412 0 -3.1616187 -0.29218244 5175.3972
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49000 0.031743277 -3.1900262 0 -3.1606438 -0.26145795 5180.1115
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50000 0.031723195 -3.1891208 0 -3.1597571 -0.2519514 5202.1573
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Loop time of 512.873 on 1 procs for 50000 steps with 8141 atoms
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Pair time (%) = 421.19 (82.1237)
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Neigh time (%) = 6.63742 (1.29416)
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Comm time (%) = 0.619009 (0.120694)
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Outpt time (%) = 7.54941 (1.47198)
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Other time (%) = 76.8767 (14.9894)
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Nlocal: 8141 ave 8141 max 8141 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 70611 ave 70611 max 70611 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 70611
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Ave neighs/atom = 8.6735
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Neighbor list builds = 495
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Dangerous builds = 0
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