LAMMPS (18 Feb 2013) # 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 MPI 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 1 all image 25 image.*.jpg type type # zoom 1.6 adiam 1.5 #dump_modify 1 pad 4 minimize 1.0e-6 1.0e-6 1000 1000 WARNING: Resetting reneighboring criteria during minimization (min.cpp:173) Memory usage per processor = 2.74074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0 -3.1727576 0 -3.1727576 -1.5977027 444.53333 10 0 -3.1801584 0 -3.1801584 -1.3055542 441.12964 20 0 -3.1831474 0 -3.1831474 -1.2342864 438.61999 30 0 -3.1861452 0 -3.1861452 -1.090794 438.86547 40 0 -3.1901049 0 -3.1901049 -0.84848785 435.62268 50 0 -3.1904808 0 -3.1904808 -0.81494392 435.62268 60 0 -3.1906458 0 -3.1906458 -0.7837635 435.62268 70 0 -3.190782 0 -3.190782 -0.75163367 435.62268 74 0 -3.1908431 0 -3.1908431 -0.73877396 435.62268 Loop time of 0.0420349 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 (%) = 0.0375848 (89.4134) Neigh time (%) = 0.000423908 (1.00847) Comm time (%) = 0.000356674 (0.84852) Outpt time (%) = 6.46114e-05 (0.153709) Other time (%) = 0.00360489 (8.57595) 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 variable k equal 5000.0/xlat variable k1 equal 1000.0/xlat fix 4 all indent $k sphere 10 13.0 0 6.0 fix 4 all indent 4414.2464345740672798 sphere 10 13.0 0 6.0 fix_modify 4 energy yes minimize 1.0e-6 1.0e-6 1000 1000 WARNING: Resetting reneighboring criteria during minimization (min.cpp:173) Memory usage per processor = 2.74074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74 0 -3.1908431 0 -2.0624129 -0.73807217 436.03689 80 0 -3.1521235 0 -3.1418193 -0.26103179 436.03693 90 0 -3.172501 0 -3.1715058 -0.36498503 436.19 100 0 -3.1770944 0 -3.1759303 -0.36782131 436.15772 110 0 -3.179003 0 -3.1778726 -0.34159509 436.07263 120 0 -3.1801625 0 -3.1792123 -0.29559493 435.77089 130 0 -3.1809815 0 -3.1802941 -0.20023407 434.94204 140 0 -3.1811433 0 -3.1804117 -0.18406939 434.72448 150 0 -3.1811799 0 -3.1804818 -0.1702338 433.59385 153 0 -3.1811948 0 -3.1804962 -0.16741701 434.21648 Loop time of 0.0456018 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 (%) = 0.0360727 (79.1037) Neigh time (%) = 0.00304174 (6.67022) Comm time (%) = 0.00048399 (1.06134) Outpt time (%) = 7.51019e-05 (0.16469) Other time (%) = 0.00592828 (13.0001) 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 ${k1} sphere 10 12.5 0 6.0 fix 4 all indent 882.84928691481343321 sphere 10 12.5 0 6.0 fix_modify 4 energy yes minimize 1.0e-6 1.0e-6 1000 1000 WARNING: Resetting reneighboring criteria during minimization (min.cpp:173) Memory usage per processor = 2.74074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 153 0 -3.1811948 0 -0.18603384 -0.16723721 434.68332 160 0 -2.9090761 0 -2.6333579 2.1447602 434.68072 170 0 -3.0415034 0 -3.0104612 1.5042735 434.66633 180 0 -3.0884003 0 -3.0765732 1.2355426 434.76276 190 0 -3.0994422 0 -3.0898461 1.1641889 435.42255 200 0 -3.1014094 0 -3.0931133 1.1599923 435.3953 210 0 -3.1020409 0 -3.0941305 1.1794559 435.3953 218 0 -3.1023729 0 -3.0947356 1.2073015 432.67331 Loop time of 0.0292969 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 (%) = 0.0235493 (80.3817) Neigh time (%) = 0.00143504 (4.89827) Comm time (%) = 0.000310421 (1.05957) Outpt time (%) = 5.36442e-05 (0.183105) Other time (%) = 0.00394845 (13.4774) 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 ${k1} sphere 10 12.0 0 6.0 fix 4 all indent 882.84928691481343321 sphere 10 12.0 0 6.0 fix_modify 4 energy yes minimize 1.0e-6 1.0e-6 1000 1000 WARNING: Resetting reneighboring criteria during minimization (min.cpp:173) Memory usage per processor = 2.74074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 218 0 -3.1023729 0 2.0539539 1.2036101 434.00028 220 0 -2.922584 0 0.072390064 2.6056454 433.99932 230 0 -2.668658 0 -2.4566172 5.0165208 434.08769 240 0 -2.8499593 0 -2.7922824 3.8545046 440.80557 250 0 -2.9028377 0 -2.8796686 3.5239894 443.03741 260 0 -2.9342094 0 -2.9178605 3.2300832 445.68299 270 0 -2.9475355 0 -2.9337224 3.1109551 447.72032 280 0 -2.9613325 0 -2.947947 2.9571654 454.25603 290 0 -2.9663049 0 -2.9542667 2.8897107 457.30309 300 0 -2.9704157 0 -2.9592155 2.8023958 459.42996 310 0 -2.9756423 0 -2.968638 2.7521429 459.34867 320 0 -2.9978861 0 -2.9890592 2.4949523 461.5362 330 0 -3.0142422 0 -3.005417 2.2846994 464.66312 340 0 -3.0568662 0 -3.0480922 1.6364098 468.52301 350 0 -3.0828602 0 -3.0768519 1.3802145 469.91193 360 0 -3.0972929 0 -3.0932153 1.2324673 470.94192 370 0 -3.1047044 0 -3.1008857 1.1293681 472.52295 380 0 -3.1135319 0 -3.1102574 1.0420821 472.12091 390 0 -3.1175222 0 -3.1142918 0.97965377 472.97795 400 0 -3.1187338 0 -3.1153334 0.94435659 472.69321 405 0 -3.1187791 0 -3.1154874 0.94071059 473.02633 Loop time of 0.0786171 on 1 procs for 187 steps with 420 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 2.05395386014 -3.11548504008 -3.11548737402 Force two-norm initial, final = 2336.86 2.49306 Force max component initial, final = 1033.24 0.56375 Final line search alpha, max atom move = 0.000144903 8.16887e-05 Iterations, force evaluations = 187 666 Pair time (%) = 0.0623558 (79.3158) Neigh time (%) = 0.00473833 (6.0271) Comm time (%) = 0.000860453 (1.09449) Outpt time (%) = 0.000171661 (0.218351) Other time (%) = 0.0104909 (13.3443) 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: 3595 ave 3595 max 3595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3595 Ave neighs/atom = 8.55952 Neighbor list builds = 41 Dangerous builds = 0 fix 4 all indent ${k1} sphere 10 11.4 0 6.0 fix 4 all indent 882.84928691481343321 sphere 10 11.4 0 6.0 fix_modify 4 energy yes minimize 1.0e-6 1.0e-6 1000 1000 WARNING: Resetting reneighboring criteria during minimization (min.cpp:173) Memory usage per processor = 2.74074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 405 0 -3.1187791 0 4.1010512 0.94105309 472.85417 410 0 -2.7453992 0 -0.76524543 3.787259 472.85546 420 0 -2.7371457 0 -2.6599871 4.6557516 474.64255 430 0 -2.892462 0 -2.8511282 3.5775445 478.67373 440 0 -2.9476659 0 -2.9278211 3.0983273 483.03769 450 0 -2.9727004 0 -2.9579624 2.8084683 486.47809 460 0 -2.9786493 0 -2.9647184 2.7312126 486.86678 470 0 -2.9807767 0 -2.9687015 2.673796 487.8298 480 0 -3.0392825 0 -3.0345542 2.0383409 492.60498 490 0 -3.0662881 0 -3.0621098 1.883644 492.10824 500 0 -3.0724601 0 -3.0676281 1.8280565 492.3841 510 0 -3.075659 0 -3.0702097 1.7459651 495.44987 520 0 -3.0809152 0 -3.0737087 1.5680112 496.06645 530 0 -3.0810409 0 -3.0741347 1.5607276 496.06645 531 0 -3.0810434 0 -3.074137 1.5606178 496.06645 Loop time of 0.050755 on 1 procs for 126 steps with 420 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 4.10105120882 -3.07413473436 -3.07413697818 Force two-norm initial, final = 2883.88 1.27518 Force max component initial, final = 1390.55 0.348204 Final line search alpha, max atom move = 0.00053786 0.000187285 Iterations, force evaluations = 126 428 Pair time (%) = 0.0400298 (78.8686) Neigh time (%) = 0.00321174 (6.32792) Comm time (%) = 0.000584602 (1.15181) Outpt time (%) = 0.000118732 (0.233932) Other time (%) = 0.00681019 (13.4178) Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3627 ave 3627 max 3627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3627 Ave neighs/atom = 8.63571 Neighbor list builds = 28 Dangerous builds = 0 fix 4 all indent ${k1} sphere 10 11.2 0 6.0 fix 4 all indent 882.84928691481343321 sphere 10 11.2 0 6.0 fix_modify 4 energy yes minimize 1.0e-6 1.0e-6 1000 1000 WARNING: Resetting reneighboring criteria during minimization (min.cpp:173) Memory usage per processor = 2.74082 Mbytes Step Temp E_pair E_mol TotEng Press Volume 531 0 -3.0810434 0 -2.5600032 1.559876 496.30236 540 0 -2.9988642 0 -2.9589658 2.4125155 496.35337 550 0 -3.0017228 0 -2.982818 2.4470621 496.37549 560 0 -3.0046874 0 -2.9925555 2.453411 496.3319 570 0 -3.0168302 0 -3.0055389 2.3718472 496.33107 580 0 -3.0242316 0 -3.0138915 2.3381241 496.05165 590 0 -3.0305673 0 -3.0205301 2.3109477 496.05561 600 0 -3.0356362 0 -3.025277 2.2764986 496.30016 609 0 -3.0369089 0 -3.0269096 2.2676135 496.60403 Loop time of 0.033392 on 1 procs for 78 steps with 420 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.56000317525 -3.02690830486 -3.02690956016 Force two-norm initial, final = 489.426 2.96134 Force max component initial, final = 235.033 0.826103 Final line search alpha, max atom move = 5.90513e-05 4.87825e-05 Iterations, force evaluations = 78 288 Pair time (%) = 0.027077 (81.0883) Neigh time (%) = 0.00139165 (4.16762) Comm time (%) = 0.000361204 (1.08171) Outpt time (%) = 6.8903e-05 (0.206346) Other time (%) = 0.00449324 (13.456) Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 119 ave 119 max 119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3738 Ave neighs/atom = 8.9 Neighbor list builds = 12 Dangerous builds = 0 fix 4 all indent ${k1} sphere 10 11.0 0 6.0 fix 4 all indent 882.84928691481343321 sphere 10 11.0 0 6.0 fix_modify 4 energy yes minimize 1.0e-6 1.0e-6 1000 1000 WARNING: Resetting reneighboring criteria during minimization (min.cpp:173) Memory usage per processor = 2.74082 Mbytes Step Temp E_pair E_mol TotEng Press Volume 609 0 -3.0369089 0 -2.5275208 2.268159 496.48459 610 0 -2.9943277 0 -2.7104758 2.6279836 496.48459 620 0 -2.959651 0 -2.910638 3.1184732 496.5361 630 0 -2.9557819 0 -2.932758 3.2024498 496.64951 640 0 -2.9630829 0 -2.9423137 3.1385711 497.26793 650 0 -2.9626746 0 -2.9444066 3.1379819 497.89111 660 0 -2.9647438 0 -2.9465018 3.1073974 498.18875 662 0 -2.9646671 0 -2.9465373 3.1089922 498.05818 Loop time of 0.028291 on 1 procs for 53 steps with 420 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.52752080275 -2.94653627582 -2.94653726672 Force two-norm initial, final = 465.896 4.03098 Force max component initial, final = 202.702 0.934056 Final line search alpha, max atom move = 2.52001e-05 2.35383e-05 Iterations, force evaluations = 53 234 Pair time (%) = 0.0224955 (79.5148) Neigh time (%) = 0.00176501 (6.23878) Comm time (%) = 0.000309467 (1.09387) Outpt time (%) = 5.36442e-05 (0.189616) Other time (%) = 0.00366735 (12.963) Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 119 ave 119 max 119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3890 ave 3890 max 3890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3890 Ave neighs/atom = 9.2619 Neighbor list builds = 15 Dangerous builds = 0