LAMMPS (10 Jan 2012) # 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 Lattice spacing in x,y,z = 1.11428 1.92998 1.11428 region box block 0 100 0 40 -0.25 0.25 create_box 5 box Created orthogonal box = (0 0 -0.278569) to (111.428 77.1994 0.278569) 2 by 2 by 1 MPI processor grid create_atoms 1 box 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 group leftupper type 2 841 settings made for type set group leftlower type 3 841 settings made for type set group lower type 4 302 settings made for type set group upper type 5 302 settings made for type # initial velocities compute new mobile temp velocity mobile create 0.01 887723 temp new velocity upper set 0.0 0.3 0.0 velocity mobile ramp vy 0.0 0.3 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 200 thermo_modify temp new WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442) neigh_modify exclude type 2 3 dump 1 all atom 500 dump.crack run 5000 Memory usage per processor = 2.06601 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0.065993465 -3.2595015 0 -3.1984123 -0.035954133 8602.1883 200 0.060035253 -3.2531886 0 -3.1976149 -0.22766671 8635.1231 400 0.06054278 -3.2510706 0 -3.1950271 -0.42828601 8674.411 600 0.060576995 -3.246816 0 -3.1907408 -0.60041241 8714.1874 800 0.060802753 -3.2413477 0 -3.1850635 -0.7452853 8753.0178 1000 0.061812114 -3.2349942 0 -3.1777756 -0.87164178 8793.5161 1200 0.06317147 -3.2277552 0 -3.1692783 -0.98048929 8819.7022 1400 0.065125405 -3.2198031 0 -3.1595175 -1.0694348 8855.382 1600 0.06725411 -3.2111272 0 -3.148871 -1.1445446 8889.2003 1800 0.069389572 -3.2019689 0 -3.137736 -1.1995438 8930.2905 2000 0.071276448 -3.1921621 0 -3.1261826 -1.2400335 8965.5706 2200 0.073243486 -3.1818809 0 -3.1140805 -1.2653286 8994.1745 2400 0.075063494 -3.1711703 0 -3.1016851 -1.2777211 9035.0036 2600 0.076789207 -3.1600658 0 -3.0889832 -1.275987 9070.0031 2800 0.07875979 -3.1487143 0 -3.0758075 -1.2642789 9102.7214 3000 0.080591853 -3.1372361 0 -3.0626334 -1.2393582 9139.2757 3200 0.08227693 -3.125423 0 -3.0492605 -1.2059907 9165.9163 3400 0.084289444 -3.1136554 0 -3.03563 -1.1676892 9201.2975 3600 0.086720297 -3.1021183 0 -3.0218427 -1.1268117 9229.7367 3800 0.089264018 -3.0909262 0 -3.0082959 -1.0903935 9261.8789 4000 0.091377688 -3.0795096 0 -2.9949227 -1.0584261 9294.1379 4200 0.092665135 -3.0678736 0 -2.9820949 -1.0394077 9328.0647 4400 0.09055434 -3.0560482 0 -2.9722234 -1.0327663 9358.6524 4600 0.088763719 -3.0446018 0 -2.9624346 -1.0280829 9388.1338 4800 0.089467982 -3.0337452 0 -2.950926 -1.0235966 9423.847 5000 0.089910902 -3.0237571 0 -2.9405279 -1.0178644 9448.4573 Loop time of 1.91453 on 4 procs for 5000 steps with 8141 atoms Pair time (%) = 1.43427 (74.9148) Neigh time (%) = 0.0727076 (3.79767) Comm time (%) = 0.107613 (5.62085) Outpt time (%) = 0.051915 (2.71163) Other time (%) = 0.248028 (12.955) Nlocal: 2035.25 ave 2064 max 2015 min Histogram: 1 1 0 0 0 1 0 0 0 1 Nghost: 198 ave 248 max 150 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 17850 ave 18250 max 17601 min Histogram: 1 1 0 0 1 0 0 0 0 1 Total # of neighbors = 71400 Ave neighs/atom = 8.77042 Neighbor list builds = 106 Dangerous builds = 0