155 lines
6.6 KiB
Groff
155 lines
6.6 KiB
Groff
LAMMPS (12 Feb 2007)
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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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Lattice spacing in x,y,z = 1.11428 1.92998 1.11428
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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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820 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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820 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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compute new mobile temp
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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 0.0089120184 -3.2008682 0 -3.192619 -0.99183522 5012.9271
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32000 0.0095675926 -3.1988646 0 -3.1900086 -0.98991289 5018.881
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33000 0.010803233 -3.1974474 0 -3.1874477 -0.94112056 5012.4944
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34000 0.011158338 -3.195224 0 -3.1848955 -0.8851475 5006.3799
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35000 0.011756558 -3.193118 0 -3.1822359 -0.83787524 5002.794
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36000 0.011908028 -3.1908083 0 -3.179786 -0.82041394 5013.2137
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37000 0.014248791 -3.1903606 0 -3.1771716 -0.86591483 5045.4357
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38000 0.015514642 -3.1889367 0 -3.1745759 -0.84629532 5058.8659
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39000 0.017625744 -3.1886096 0 -3.1722948 -0.72912473 5086.8791
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40000 0.020166221 -3.1891916 0 -3.1705253 -0.57976268 5092.6354
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41000 0.024585629 -3.191961 0 -3.169204 -0.45986861 5092.2489
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42000 0.025792679 -3.191911 0 -3.1680367 -0.41104431 5084.743
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43000 0.027413976 -3.1918738 0 -3.1664988 -0.317039 5103.4238
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44000 0.029084803 -3.1924106 0 -3.165489 -0.35382128 5093.6381
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45000 0.028426053 -3.1910339 0 -3.1647221 -0.40685905 5115.0911
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46000 0.028866755 -3.190439 0 -3.1637193 -0.44541816 5121.2964
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47000 0.02908918 -3.189657 0 -3.1627313 -0.4265388 5149.429
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48000 0.028710143 -3.1882276 0 -3.1616528 -0.45494173 5166.6376
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49000 0.03082438 -3.1885404 0 -3.1600086 -0.4068 5164.3287
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50000 0.032521821 -3.1887517 0 -3.1586487 -0.31047628 5170.302
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Loop time of 449.517 on 1 procs for 50000 steps with 8141 atoms
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Pair time (%) = 363.166 (80.7903)
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Neigh time (%) = 6.23528 (1.38711)
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Comm time (%) = 0.552309 (0.122867)
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Outpt time (%) = 7.92898 (1.76389)
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Other time (%) = 71.6341 (15.9358)
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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: 70714 ave 70714 max 70714 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 70714
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Ave neighs/atom = 8.68616
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Neighbor list builds = 488
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Dangerous builds = 0
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