LAMMPS (15 Jan 2010) # 2d indenter simulation with minimization instead of dynamics 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 * 1.0 # 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 fix 2 lower setforce 0.0 0.0 0.0 # indenter fix 5 all enforce2d # minimize with indenter thermo 10 dump 1 all atom 10 dump.indent dump_modify 1 scale no minimize 1.0e-6 1.0e-6 1000 1000 Memory usage per processor = 2.36765 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0 -3.1727576 0 -3.1727576 -1.5980059 444.44898 10 0 -3.1801584 0 -3.1801584 -1.3058039 441.04528 20 0 -3.1831474 0 -3.1831474 -1.2345239 438.53563 30 0 -3.1861452 0 -3.1861452 -1.0910037 438.78112 40 0 -3.1901049 0 -3.1901049 -0.84865219 435.53833 50 0 -3.1904808 0 -3.1904808 -0.81510177 435.53833 60 0 -3.1906458 0 -3.1906458 -0.78391531 435.53833 70 0 -3.190782 0 -3.190782 -0.75177925 435.53833 74 0 -3.1908431 0 -3.1908431 -0.73891705 435.53833 Loop time of 0.088959 on 1 procs for 74 steps with 420 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.17275755126 -3.19084058073 -3.19084306284 Force two-norm initial, final = 6.74302 0.560627 Force max component initial, final = 1.46877 0.0659033 Final line search alpha, max atom move = 0.00643442 0.00042405 Iterations, force evaluations = 74 411 Pair time (%) = 0.0751126 (84.4351) Neigh time (%) = 0.000599623 (0.674044) Comm time (%) = 0.000668287 (0.751231) Outpt time (%) = 0.00545979 (6.13742) Other time (%) = 0.0071187 (8.00223) Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 95 ave 95 max 95 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3580 ave 3580 max 3580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3580 Ave neighs/atom = 8.52381 Neighbor list builds = 4 Dangerous builds = 0 fix 4 all indent 5000.0 sphere 10 13.0 0 6.0 fix_modify 4 energy yes minimize 1.0e-6 1.0e-6 1000 1000 Memory usage per processor = 2.36765 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74 0 -3.1908431 0 -2.0624129 -0.73821499 435.95254 80 0 -3.1521235 0 -3.1418193 -0.2610823 435.95258 90 0 -3.172501 0 -3.1715058 -0.36505563 436.10565 100 0 -3.1770944 0 -3.1759303 -0.36789247 436.07336 110 0 -3.179003 0 -3.1778726 -0.34166119 435.98827 120 0 -3.1801625 0 -3.1792123 -0.29565217 435.68653 130 0 -3.1809815 0 -3.1802941 -0.20027291 434.85768 140 0 -3.1811433 0 -3.1804117 -0.18410512 434.64012 150 0 -3.1811799 0 -3.1804818 -0.17026693 433.50949 153 0 -3.1811948 0 -3.1804962 -0.16744954 434.13212 Loop time of 0.0948579 on 1 procs for 79 steps with 420 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.06241291025 -3.1804948246 -3.18049620256 Force two-norm initial, final = 1731.02 0.685103 Force max component initial, final = 1265.65 0.414535 Final line search alpha, max atom move = 0.00404562 0.00167705 Iterations, force evaluations = 79 395 Pair time (%) = 0.0718243 (75.7178) Neigh time (%) = 0.00421 (4.43821) Comm time (%) = 0.000865698 (0.912626) Outpt time (%) = 0.0062809 (6.62137) Other time (%) = 0.011677 (12.31) Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 97 ave 97 max 97 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3588 ave 3588 max 3588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3588 Ave neighs/atom = 8.54286 Neighbor list builds = 28 Dangerous builds = 0 fix 4 all indent 1000.0 sphere 10 12.5 0 6.0 fix_modify 4 energy yes minimize 1.0e-6 1.0e-6 1000 1000 Memory usage per processor = 2.36765 Mbytes Step Temp E_pair E_mol TotEng Press Volume 153 0 -3.1811948 0 -0.18603384 -0.16726967 434.59896 160 0 -2.9090761 0 -2.6333579 2.1451765 434.59636 170 0 -3.0415034 0 -3.0104612 1.5045655 434.58197 180 0 -3.0884003 0 -3.0765732 1.2357823 434.6784 190 0 -3.0994422 0 -3.0898461 1.1644145 435.33819 200 0 -3.1014094 0 -3.0931133 1.1602171 435.31094 210 0 -3.1020409 0 -3.0941305 1.1796845 435.31094 218 0 -3.1023729 0 -3.0947356 1.2075369 432.58896 Loop time of 0.0618999 on 1 procs for 65 steps with 420 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -0.186033840731 -3.09473282421 -3.09473557651 Force two-norm initial, final = 1763.65 6.09015 Force max component initial, final = 923.948 2.61452 Final line search alpha, max atom move = 4.46936e-05 0.000116852 Iterations, force evaluations = 65 254 Pair time (%) = 0.0465016 (75.1239) Neigh time (%) = 0.00200272 (3.23541) Comm time (%) = 0.00054121 (0.874331) Outpt time (%) = 0.00475621 (7.68372) Other time (%) = 0.00809813 (13.0826) Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 107 ave 107 max 107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3643 ave 3643 max 3643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3643 Ave neighs/atom = 8.67381 Neighbor list builds = 13 Dangerous builds = 0 fix 4 all indent 1000.0 sphere 10 12.0 0 6.0 fix_modify 4 energy yes minimize 1.0e-6 1.0e-6 1000 1000 Memory usage per processor = 2.36765 Mbytes Step Temp E_pair E_mol TotEng Press Volume 218 0 -3.1023729 0 2.0539539 1.2038441 433.91592 220 0 -2.922584 0 0.072390064 2.606152 433.91496 230 0 -2.668658 0 -2.4566172 5.0174959 434.00333 240 0 -2.8499593 0 -2.7922824 3.8552424 440.72122 250 0 -2.9028377 0 -2.8796685 3.5246606 442.95305 260 0 -2.9342106 0 -2.9178617 3.2306885 445.59917 270 0 -2.9475552 0 -2.9337449 3.1112267 447.66501 280 0 -2.9614138 0 -2.9474061 2.9766789 451.12838 290 0 -2.9644522 0 -2.9524572 2.9277774 454.89085 298 0 -2.9654767 0 -2.9534571 2.9061935 456.4284 Loop time of 0.0732329 on 1 procs for 80 steps with 420 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 2.05395386014 -2.95345586858 -2.95345707065 Force two-norm initial, final = 2336.86 4.81197 Force max component initial, final = 1033.24 1.12466 Final line search alpha, max atom move = 2.17025e-05 2.4408e-05 Iterations, force evaluations = 80 284 Pair time (%) = 0.0531411 (72.5646) Neigh time (%) = 0.00380373 (5.19402) Comm time (%) = 0.000705957 (0.96399) Outpt time (%) = 0.00632286 (8.63391) Other time (%) = 0.00925922 (12.6435) Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 111 ave 111 max 111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3833 ave 3833 max 3833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3833 Ave neighs/atom = 9.12619 Neighbor list builds = 24 Dangerous builds = 0 fix 4 all indent 1000.0 sphere 10 11.4 0 6.0 fix_modify 4 energy yes minimize 1.0e-6 1.0e-6 1000 1000 Memory usage per processor = 2.36765 Mbytes Step Temp E_pair E_mol TotEng Press Volume 298 0 -2.9654767 0 8.2210003 2.9190809 454.41334 300 0 -2.7621216 0 4.5058916 4.4502299 454.06402 310 0 -2.214107 0 -1.8570198 9.1404799 453.2056 320 0 -2.5845517 0 -2.5003642 6.8124918 457.44092 330 0 -2.6940218 0 -2.6550278 6.0220715 461.81499 340 0 -2.7954773 0 -2.7771007 5.055505 471.64033 350 0 -2.8359723 0 -2.8216608 4.7146597 474.53041 360 0 -2.8707479 0 -2.8555086 4.3640206 478.44751 370 0 -2.8985146 0 -2.8852323 4.1488357 478.96541 380 0 -2.9184545 0 -2.9063577 4.0038867 478.57916 390 0 -2.9534047 0 -2.9418684 3.7306329 478.56997 400 0 -2.9709434 0 -2.9603236 3.5759737 478.77255 410 0 -2.9762139 0 -2.9659699 3.5268712 478.77255 420 0 -2.9788671 0 -2.968956 3.4863442 479.18382 430 0 -2.9796162 0 -2.9696571 3.4698729 479.18382 440 0 -2.9801268 0 -2.970104 3.4556705 479.22342 450 0 -2.9805813 0 -2.9704955 3.4335489 479.40478 451 0 -2.980582 0 -2.9704962 3.4334591 479.40478 Loop time of 0.143739 on 1 procs for 153 steps with 420 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 8.22100033773 -2.97049550901 -2.97049619082 Force two-norm initial, final = 3725.57 0.535854 Force max component initial, final = 1501.58 0.219552 Final line search alpha, max atom move = 0.00121662 0.000267111 Iterations, force evaluations = 153 573 Pair time (%) = 0.1072 (74.5799) Neigh time (%) = 0.00532103 (3.70187) Comm time (%) = 0.00130177 (0.905645) Outpt time (%) = 0.012485 (8.6859) Other time (%) = 0.0174308 (12.1267) Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 113 ave 113 max 113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3785 ave 3785 max 3785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3785 Ave neighs/atom = 9.0119 Neighbor list builds = 33 Dangerous builds = 0 fix 4 all indent 1000.0 sphere 10 11.2 0 6.0 fix_modify 4 energy yes minimize 1.0e-6 1.0e-6 1000 1000 Memory usage per processor = 2.36773 Mbytes Step Temp E_pair E_mol TotEng Press Volume 451 0 -2.980582 0 -2.3833646 3.4350302 479.18551 460 0 -2.8726162 0 -2.8272473 4.5455716 479.15328 470 0 -2.880565 0 -2.8535248 4.5703756 478.74101 480 0 -2.8820115 0 -2.8592698 4.5733959 478.74101 490 0 -2.8806998 0 -2.8620029 4.5816002 479.87472 491 0 -2.8807073 0 -2.8620055 4.5815308 479.87472 Loop time of 0.0422289 on 1 procs for 40 steps with 420 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.3833646405 -2.86200293449 -2.86200547976 Force two-norm initial, final = 522.804 3.78998 Force max component initial, final = 231.873 0.638251 Final line search alpha, max atom move = 7.15826e-05 4.56877e-05 Iterations, force evaluations = 40 170 Pair time (%) = 0.0322249 (76.31) Neigh time (%) = 0.000953674 (2.25834) Comm time (%) = 0.000345945 (0.819214) Outpt time (%) = 0.00312161 (7.39212) Other time (%) = 0.00558281 (13.2203) Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 113 ave 113 max 113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4067 Ave neighs/atom = 9.68333 Neighbor list builds = 6 Dangerous builds = 0 fix 4 all indent 1000.0 sphere 10 11.0 0 6.0 fix_modify 4 energy yes minimize 1.0e-6 1.0e-6 1000 1000 Memory usage per processor = 2.36773 Mbytes Step Temp E_pair E_mol TotEng Press Volume 491 0 -2.8807073 0 -2.1679819 4.585633 479.44543 500 0 -2.7532686 0 -2.6702214 5.8020159 479.5121 510 0 -2.7503354 0 -2.7138407 5.932494 479.61846 520 0 -2.7762288 0 -2.7491112 5.7938294 480.0732 530 0 -2.7912456 0 -2.7629051 5.6519868 481.65929 540 0 -2.7986214 0 -2.7689174 5.5487195 483.15954 550 0 -2.8050648 0 -2.7765976 5.4825686 482.84908 560 0 -2.8105668 0 -2.7811537 5.4261717 483.24902 570 0 -2.8130782 0 -2.7833598 5.3724934 484.13871 580 0 -2.8171444 0 -2.7862871 5.2950558 484.30407 590 0 -2.8259537 0 -2.793999 5.1030432 486.0986 600 0 -2.8285456 0 -2.7965844 5.0684096 485.81809 610 0 -2.8323363 0 -2.8002701 4.9995343 486.51289 620 0 -2.8337937 0 -2.8012385 4.9643771 486.51289 628 0 -2.834416 0 -2.8018669 4.9220004 488.51178 Loop time of 0.146192 on 1 procs for 137 steps with 420 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.16798187419 -2.80186509344 -2.8018668598 Force two-norm initial, final = 566.719 1.92909 Force max component initial, final = 248.893 0.49499 Final line search alpha, max atom move = 0.000196603 9.73165e-05 Iterations, force evaluations = 137 595 Pair time (%) = 0.113372 (77.5503) Neigh time (%) = 0.00388694 (2.65879) Comm time (%) = 0.00123096 (0.842012) Outpt time (%) = 0.0100591 (6.88075) Other time (%) = 0.0176427 (12.0682) Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 113 ave 113 max 113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4102 Ave neighs/atom = 9.76667 Neighbor list builds = 24 Dangerous builds = 0