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) 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:442) neigh_modify exclude type 2 3 dump 1 all atom 500 dump.crack 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 -0.03625351 8602.1883 200 0.060086376 -3.2531936 0 -3.1975725 -0.23134158 8635.4 400 0.060533553 -3.2509973 0 -3.1949623 -0.43071023 8675.8283 600 0.06082965 -3.2466949 0 -3.1903858 -0.6030901 8713.3314 800 0.061677224 -3.2413215 0 -3.1842278 -0.74856841 8752.7927 1000 0.062383731 -3.2349273 0 -3.1771796 -0.87459354 8789.671 1200 0.063709246 -3.2276094 0 -3.1686347 -0.98058454 8825.4386 1400 0.065404552 -3.2196608 0 -3.1591168 -1.0699554 8863.034 1600 0.067579602 -3.2110378 0 -3.1484804 -1.1460845 8897.2152 1800 0.069324241 -3.2018536 0 -3.1376812 -1.2025669 8929.5485 2000 0.071014927 -3.1921108 0 -3.1263733 -1.2434925 8960.5106 2200 0.072992881 -3.1818701 0 -3.1143017 -1.2706212 9000.9309 2400 0.075000723 -3.1712313 0 -3.1018043 -1.2835822 9031.5102 2600 0.076843477 -3.1601004 0 -3.0889675 -1.2797332 9068.6361 2800 0.078671706 -3.1487747 0 -3.0759495 -1.2664476 9100.45 3000 0.080713586 -3.1373277 0 -3.0626123 -1.2445454 9131.0432 3200 0.08309469 -3.1260242 0 -3.0491047 -1.2150129 9165.4844 3400 0.085424766 -3.1146623 0 -3.0355859 -1.1843858 9203.3855 3600 0.087396485 -3.1029493 0 -3.0220477 -1.1438492 9230.2539 3800 0.089007987 -3.090822 0 -3.0084286 -1.1004992 9255.5005 4000 0.089813071 -3.0794078 0 -2.9962692 -1.0632524 9278.281 4200 0.08584753 -3.0668559 0 -2.9873882 -1.0383674 9305.2666 4400 0.086197517 -3.0559678 0 -2.9761761 -1.0292345 9325.4174 4600 0.086766447 -3.0437627 0 -2.9634443 -1.0212664 9358.4367 4800 0.088195149 -3.0328502 0 -2.9512093 -1.0275959 9392.0495 5000 0.089415266 -3.0228825 0 -2.9401122 -1.0219203 9432.5928 Loop time of 6.90229 on 1 procs for 5000 steps with 8141 atoms Pair time (%) = 5.71184 (82.7529) Neigh time (%) = 0.270525 (3.91935) Comm time (%) = 0.00593114 (0.0859301) Outpt time (%) = 0.063314 (0.91729) Other time (%) = 0.850676 (12.3246) 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