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