LAMMPS (1 Feb 2014) # 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) 1 by 1 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:439) neigh_modify exclude type 2 3 #dump 1 all atom 500 dump.crack #dump 2 all image 250 image.*.jpg type type # zoom 1.6 adiam 1.5 #dump_modify 2 pad 4 #dump 3 all movie 250 movie.mpg type type # zoom 1.6 adiam 1.5 #dump_modify 3 pad 4 run 5000 Memory usage per processor = 2.06456 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0.065651733 -3.2595015 0 -3.1987287 -0.036239172 8605.5917 200 0.060086376 -3.2531936 0 -3.1975725 -0.23125026 8638.8101 400 0.060533553 -3.2509973 0 -3.1949623 -0.4305406 8679.2464 600 0.06082965 -3.2466949 0 -3.1903858 -0.6028531 8716.7569 800 0.061677224 -3.2413215 0 -3.1842278 -0.7482749 8756.226 1000 0.062383731 -3.2349273 0 -3.1771796 -0.87425132 8793.1116 1200 0.063709246 -3.2276094 0 -3.1686347 -0.98020161 8828.8863 1400 0.065404552 -3.2196608 0 -3.1591168 -1.0695384 8866.4893 1600 0.067579602 -3.2110378 0 -3.1484804 -1.1456387 8900.6772 1800 0.069324241 -3.2018536 0 -3.1376812 -1.2020999 8933.017 2000 0.071014927 -3.1921108 0 -3.1263733 -1.2430105 8963.9853 2200 0.072992881 -3.1818701 0 -3.1143017 -1.2701297 9004.4136 2400 0.075000723 -3.1712313 0 -3.1018043 -1.2830866 9034.9991 2600 0.076843477 -3.1601004 0 -3.0889675 -1.27924 9072.1325 2800 0.078671706 -3.1487747 0 -3.0759495 -1.2659604 9103.9526 3000 0.080713586 -3.1373277 0 -3.0626123 -1.2440673 9134.552 3200 0.08309469 -3.1260242 0 -3.0491047 -1.214547 9169.0003 3400 0.085424766 -3.1146623 0 -3.0355859 -1.1839326 9206.909 3600 0.087396485 -3.1029493 0 -3.0220477 -1.143412 9233.783 3800 0.089007987 -3.090822 0 -3.0084286 -1.1000791 9259.0348 4000 0.089813071 -3.0794078 0 -2.9962692 -1.062847 9281.82 4200 0.08584753 -3.0668559 0 -2.9873882 -1.037972 9308.8113 4400 0.086197517 -3.0559678 0 -2.9761761 -1.028843 9328.9666 4600 0.086766447 -3.0437627 0 -2.9634443 -1.0208785 9361.9925 4800 0.088195149 -3.0328502 0 -2.9512093 -1.0272063 9395.6122 5000 0.089415266 -3.0228825 0 -2.9401122 -1.0215336 9436.1637 Loop time of 6.86201 on 1 procs for 5000 steps with 8141 atoms Pair time (%) = 5.71043 (83.218) Neigh time (%) = 0.29686 (4.32613) Comm time (%) = 0.00569272 (0.0829599) Outpt time (%) = 0.000731707 (0.0106631) Other time (%) = 0.8483 (12.3623) Nlocal: 8141 ave 8141 max 8141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71389 ave 71389 max 71389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71389 Ave neighs/atom = 8.76907 Neighbor list builds = 100 Dangerous builds = 0