LAMMPS (15 Jan 2010) # 2d indenter simulation dimension 2 boundary p s p atom_style atomic neighbor 0.3 bin neigh_modify delay 5 # create geometry lattice hex 0.9 Lattice spacing in x,y,z = 1.1327 1.96189 1.1327 region box block 0 20 0 10 -0.25 0.25 create_box 2 box Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174) 1 by 1 by 1 processor grid create_atoms 1 box Created 420 atoms mass 1 1.0 mass 2 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 60 atoms in group lower group mobile subtract all lower 360 atoms in group mobile set group lower type 2 60 settings made for type # initial velocities compute new mobile temp velocity mobile create 0.2 482748 temp new fix 1 all nve fix 2 lower setforce 0.0 0.0 0.0 fix 3 all temp/rescale 100 0.1 0.1 0.01 1.0 # indenter fix 4 all indent 1000.0 sphere 10 13 0 5.0 vel 0.0 -0.02 0.0 fix 5 all enforce2d # Run with indenter timestep 0.003 thermo 1000 thermo_modify temp new dump 1 all atom 250 dump.indent run 30000 Memory usage per processor = 1.681 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0.2 -3.1727576 0 -3.0018052 -1.4364576 444.44898 1000 0.11974254 -3.0876892 0 -2.9853378 -0.037066341 440.70336 2000 0.12086797 -3.0886512 0 -2.9853378 -0.39890862 444.27124 3000 0.11671309 -3.0840074 0 -2.9842455 -0.34866631 442.86992 4000 0.12339115 -3.1000529 0 -2.9945828 -0.049706317 438.90862 5000 0.10860594 -3.0866045 0 -2.9937722 -0.47982999 443.91419 6000 0.11839788 -3.0929689 0 -2.9917669 -0.033460572 442.61903 7000 0.12194527 -3.0835584 0 -2.9793242 -0.13984271 443.27826 8000 0.11671309 -3.0862884 0 -2.9865265 0.073966694 441.62891 9000 0.12449823 -3.0880806 0 -2.9816643 0.286535 439.19731 10000 0.12475263 -3.0830722 0 -2.9764384 0.38108754 440.41873 11000 0.11198118 -3.0743549 0 -2.9786377 0.67596956 438.41816 12000 0.10823034 -3.0621355 0 -2.9696244 0.6649774 441.05346 13000 0.1194298 -3.0579575 0 -2.9558734 1.0886185 437.64369 14000 0.12310403 -3.051382 0 -2.9461573 0.87094191 445.45575 15000 0.11148461 -3.0402208 0 -2.944928 1.0042519 451.82352 16000 0.1232234 -3.041552 0 -2.9362254 0.75832843 456.81936 17000 0.12311118 -3.030034 0 -2.9248033 1.0485054 452.8323 18000 0.12062541 -3.0261654 0 -2.9230594 1.3986204 451.63454 19000 0.11959431 -3.0143087 0 -2.912084 1.3963137 457.8413 20000 0.12233664 -3.0015902 0 -2.8970214 1.1239088 470.04008 21000 0.1210006 -3.0285204 0 -2.9250937 0.76618907 472.8416 22000 0.11505847 -3.0270978 0 -2.9287502 0.59179225 475.44735 23000 0.1062361 -3.0129563 0 -2.9221497 1.0766136 470.98023 24000 0.11761512 -3.0246021 0 -2.9240692 1.2262 469.69643 25000 0.11981477 -3.0157425 0 -2.9133294 1.2723006 468.26408 26000 0.12526457 -3.0176582 0 -2.9105868 1.0036044 471.88494 27000 0.11104219 -3.0000175 0 -2.9051029 1.2623107 472.11836 28000 0.11671309 -2.9905489 0 -2.890787 1.3454172 477.01331 29000 0.1157317 -2.9898633 0 -2.8909403 1.4303533 475.82073 30000 0.11229533 -2.9715928 0 -2.875607 1.7055554 475.0214 Loop time of 4.35538 on 1 procs for 30000 steps with 420 atoms Pair time (%) = 3.31685 (76.1553) Neigh time (%) = 0.096602 (2.21799) Comm time (%) = 0.0599802 (1.37715) Outpt time (%) = 0.0780416 (1.79184) Other time (%) = 0.803903 (18.4577) Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3725 ave 3725 max 3725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3725 Ave neighs/atom = 8.86905 Neighbor list builds = 618 Dangerous builds = 0 # Run without indenter unfix 4 run 30000 Memory usage per processor = 1.68109 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 0.11229533 -2.9715928 0 -2.875607 1.7064933 474.7603 31000 0.11036109 -3.027512 0 -2.9331796 -0.42632541 489.57558 32000 0.11671309 -3.0316059 0 -2.931844 -0.82816006 488.68762 33000 0.11506437 -3.0465535 0 -2.9482009 0.47107994 470.54092 34000 0.11715768 -3.0644476 0 -2.9643057 -0.58366391 472.44475 35000 0.11671309 -3.0760041 0 -2.9762422 -0.56272676 468.94534 36000 0.12398752 -3.0925677 0 -2.9865879 0.18154749 461.46873 37000 0.11004378 -3.0806447 0 -2.9865835 -0.75450867 470.31744 38000 0.12331239 -3.0816968 0 -2.9762941 -0.35874896 465.5292 39000 0.11770948 -3.0880755 0 -2.9874619 -0.077334145 462.50179 40000 0.10595189 -3.0780179 0 -2.9874543 -0.65171317 469.13325 41000 0.11687792 -3.0879131 0 -2.9880103 -0.068668695 462.98513 42000 0.11574146 -3.0869398 0 -2.9880084 -0.30082328 463.98643 43000 0.11223471 -3.0701662 0 -2.9742322 -0.59425846 469.81909 44000 0.11234637 -3.0803957 0 -2.9843663 0.0015987796 460.76994 45000 0.10734997 -3.0761205 0 -2.9843618 -0.48776299 468.44091 46000 0.11833938 -3.0742037 0 -2.9730517 -0.46109525 467.77871 47000 0.12350467 -3.0786237 0 -2.9730567 -0.017318306 462.96842 48000 0.11168549 -3.0788522 0 -2.9833877 -0.58269784 466.98458 49000 0.11090762 -3.0781886 0 -2.983389 -0.21864257 465.45083 50000 0.12296496 -3.0885018 0 -2.983396 -0.1588736 464.51112 51000 0.11590575 -3.0714767 0 -2.9724049 -0.48592248 468.01334 52000 0.11536929 -3.0817269 0 -2.9831136 -0.19186601 465.75759 53000 0.12007435 -3.0857508 0 -2.9831159 -0.3050418 464.31207 54000 0.11199238 -3.0788416 0 -2.9831148 -0.56772285 466.82226 55000 0.12055936 -3.0861672 0 -2.9831176 -0.15701886 463.59609 56000 0.11000648 -3.0771402 0 -2.9831108 -0.39372924 466.93212 57000 0.11889607 -3.0847427 0 -2.9831149 -0.43951694 465.66755 58000 0.11810413 -3.084068 0 -2.9831171 -0.1305519 463.55643 59000 0.11048269 -3.0775486 0 -2.9831122 -0.45654157 467.45681 60000 0.12522433 -3.0799036 0 -2.9728666 -0.30388067 465.61143 Loop time of 3.99625 on 1 procs for 30000 steps with 420 atoms Pair time (%) = 3.28251 (82.1398) Neigh time (%) = 0.0976484 (2.4435) Comm time (%) = 0.0598731 (1.49823) Outpt time (%) = 0.078176 (1.95624) Other time (%) = 0.478038 (11.9622) Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 105 ave 105 max 105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3569 Ave neighs/atom = 8.49762 Neighbor list builds = 627 Dangerous builds = 0