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) 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: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 = 2.06601 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0.065993465 -3.2595015 0 -3.1984123 -0.035939913 8605.5917 200 0.060035253 -3.2531886 0 -3.1976149 -0.22757684 8638.5331 400 0.06054278 -3.2510706 0 -3.1950271 -0.42811733 8677.8288 600 0.060576995 -3.246816 0 -3.1907408 -0.60017647 8717.6131 800 0.060802753 -3.2413477 0 -3.1850635 -0.74499308 8756.4512 1000 0.061812114 -3.2349942 0 -3.1777756 -0.87130079 8796.9575 1200 0.06317147 -3.2277552 0 -3.1692783 -0.98010628 8823.1488 1400 0.065125405 -3.2198031 0 -3.1595175 -1.0690179 8858.8358 1600 0.06725411 -3.2111272 0 -3.148871 -1.1440993 8892.6607 1800 0.069389572 -3.2019689 0 -3.137736 -1.199078 8933.7591 2000 0.071276448 -3.1921621 0 -3.1261826 -1.239553 8969.0463 2200 0.073243486 -3.1818809 0 -3.1140805 -1.264839 8997.6559 2400 0.075063494 -3.1711703 0 -3.1016851 -1.2772278 9038.4932 2600 0.076789207 -3.1600658 0 -3.0889832 -1.2754953 9073.4997 2800 0.07875979 -3.1487143 0 -3.0758075 -1.2637926 9106.2245 3000 0.080591853 -3.1372361 0 -3.0626334 -1.2388824 9142.7862 3200 0.08227693 -3.125423 0 -3.0492605 -1.2055283 9169.4322 3400 0.084289444 -3.1136554 0 -3.03563 -1.1672422 9204.8205 3600 0.086720297 -3.1021183 0 -3.0218427 -1.126381 9233.2656 3800 0.089264018 -3.0909262 0 -3.0082959 -1.0899774 9265.4143 4000 0.091377688 -3.0795096 0 -2.9949227 -1.0580229 9297.6799 4200 0.092665135 -3.0678736 0 -2.9820949 -1.0390124 9331.6135 4400 0.09055434 -3.0560482 0 -2.9722234 -1.0323741 9362.2075 4600 0.088763719 -3.0446018 0 -2.9624346 -1.027693 9391.6949 4800 0.089467982 -3.0337452 0 -2.950926 -1.0232092 9427.4155 5000 0.089910902 -3.0237571 0 -2.9405279 -1.0174796 9452.031 Loop time of 1.93628 on 4 procs for 5000 steps with 8141 atoms Pair time (%) = 1.46785 (75.8079) Neigh time (%) = 0.0816418 (4.21643) Comm time (%) = 0.13282 (6.85954) Outpt time (%) = 0.000654757 (0.0338153) Other time (%) = 0.253311 (13.0823) 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 18247 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