LAMMPS (21 May 2008) # 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 = 2.13877 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0 -3.1727576 0 -3.1727576 -1.5980059 444.44898 10 0 -3.1805305 0 -3.1805305 -1.3022518 440.53426 20 0 -3.1852211 0 -3.1852211 -1.1504773 438.82144 30 0 -3.1897313 0 -3.1897313 -0.89994803 435.57358 40 0 -3.1905969 0 -3.1905969 -0.7983193 435.57358 50 0 -3.1908121 0 -3.1908121 -0.74804595 435.57358 60 0 -3.1909255 0 -3.1909255 -0.70168641 435.57358 61 0 -3.1909278 0 -3.1909278 -0.70198125 435.57358 Loop time of 0.070924 on 1 procs for 61 steps with 420 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.17275755126 -3.19092554808 -3.19092776738 Force two-norm initial, final = 6.74302 0.339623 Force max component initial, final = 1.46877 0.0423087 Final line search alpha, max atom move = 0.00942043 0.000398566 Iterations, force evaluations = 61 330 Pair time (%) = 0.0604091 (85.1743) Neigh time (%) = 0.000468254 (0.660219) Comm time (%) = 0.00060463 (0.852503) Outpt time (%) = 0.00444221 (6.26334) Other time (%) = 0.00499988 (7.04962) 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 = 3 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 = 2.13877 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -3.1909278 0 -2.1564188 -0.70185621 435.65118 70 0 -3.1660289 0 -3.1625401 -0.31636168 435.65027 80 0 -3.1770288 0 -3.1757599 -0.3483411 435.99856 90 0 -3.1793259 0 -3.1785215 -0.30052965 435.91274 100 0 -3.1800716 0 -3.1791754 -0.2910119 435.43352 110 0 -3.180909 0 -3.1800864 -0.2317541 434.78033 120 0 -3.181058 0 -3.1802803 -0.20711414 434.29941 130 0 -3.1812202 0 -3.1805012 -0.16291741 432.88397 135 0 -3.1812426 0 -3.1805375 -0.15669637 433.39974 Loop time of 0.088649 on 1 procs for 74 steps with 420 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.15641882135 -3.18053465436 -3.18053746811 Force two-norm initial, final = 1636.9 0.476876 Force max component initial, final = 1203.56 0.100932 Final line search alpha, max atom move = 0.00451872 0.000456084 Iterations, force evaluations = 74 382 Pair time (%) = 0.0699611 (78.9192) Neigh time (%) = 0.00313973 (3.54176) Comm time (%) = 0.000814438 (0.918722) Outpt time (%) = 0.00523114 (5.90096) Other time (%) = 0.00950265 (10.7194) 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: 3604 ave 3604 max 3604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3604 Ave neighs/atom = 8.58095 Neighbor list builds = 20 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 = 2.13877 Mbytes Step Temp E_pair E_mol TotEng Press Volume 135 0 -3.1812426 0 -0.19192458 -0.15631952 434.44459 140 0 -2.9513655 0 -2.3740533 1.7547425 434.44409 150 0 -3.0309712 0 -2.972253 1.5415829 434.4321 160 0 -3.0801925 0 -3.0643618 1.2777168 434.40824 170 0 -3.0957436 0 -3.0848812 1.1886307 434.74386 180 0 -3.1010658 0 -3.0927038 1.1609594 435.10251 190 0 -3.1021044 0 -3.0941231 1.1759758 435.10251 199 0 -3.1024981 0 -3.0945759 1.1898619 435.10251 Loop time of 0.0615499 on 1 procs for 64 steps with 420 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -0.191924575843 -3.09457566003 -3.09457586836 Force two-norm initial, final = 1762.19 1.91636 Force max component initial, final = 924.883 0.256442 Final line search alpha, max atom move = 2.37791e-05 6.09796e-06 Iterations, force evaluations = 64 260 Pair time (%) = 0.047811 (77.6785) Neigh time (%) = 0.00175953 (2.8587) Comm time (%) = 0.000551939 (0.896734) Outpt time (%) = 0.00439906 (7.14715) Other time (%) = 0.00702834 (11.4189) Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 109 ave 109 max 109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3650 ave 3650 max 3650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3650 Ave neighs/atom = 8.69048 Neighbor list builds = 11 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 = 2.13877 Mbytes Step Temp E_pair E_mol TotEng Press Volume 199 0 -3.1024981 0 2.0734804 1.1926841 434.07296 200 0 -3.063514 0 0.94170308 1.558475 434.07296 210 0 -2.6525958 0 -2.3309877 5.0324928 434.04731 220 0 -2.8444394 0 -2.7762672 3.8808209 439.84976 230 0 -2.9010228 0 -2.8688771 3.50282 443.70029 240 0 -2.9360739 0 -2.9193447 3.2073694 446.22515 250 0 -2.9473458 0 -2.9348636 3.1112677 447.07394 260 0 -2.9582315 0 -2.9458551 2.9810138 452.72776 270 0 -2.9654484 0 -2.9536134 2.9095025 454.94634 280 0 -2.9684081 0 -2.9571448 2.850785 456.96062 290 0 -2.9876239 0 -2.9786657 2.5604167 462.68367 300 0 -3.0022762 0 -2.9940546 2.4239915 462.92227 310 0 -3.0281924 0 -3.0204026 2.0550802 465.91269 320 0 -3.0598503 0 -3.0525063 1.6608869 467.5867 330 0 -3.080703 0 -3.0750167 1.4336631 469.48895 340 0 -3.0942887 0 -3.0892328 1.2874725 470.07218 350 0 -3.1050593 0 -3.0995912 1.174125 469.84566 360 0 -3.1086036 0 -3.1025373 1.1315805 469.84566 370 0 -3.109772 0 -3.1035879 1.1092578 469.56239 371 0 -3.1097727 0 -3.1035884 1.109248 469.56239 Loop time of 0.151184 on 1 procs for 172 steps with 420 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 2.07348038848 -3.10358789808 -3.10358837139 Force two-norm initial, final = 2344.16 3.23869 Force max component initial, final = 1039.33 0.641102 Final line search alpha, max atom move = 1.87512e-05 1.20214e-05 Iterations, force evaluations = 172 621 Pair time (%) = 0.114722 (75.8823) Neigh time (%) = 0.00551605 (3.64857) Comm time (%) = 0.00139999 (0.926021) Outpt time (%) = 0.0133951 (8.86012) Other time (%) = 0.016151 (10.683) 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: 3583 ave 3583 max 3583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3583 Ave neighs/atom = 8.53095 Neighbor list builds = 34 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 = 2.13877 Mbytes Step Temp E_pair E_mol TotEng Press Volume 371 0 -3.1097727 0 5.4106439 1.1109825 468.82931 380 0 -2.4441636 0 -1.309673 6.0813907 467.93984 390 0 -2.6054951 0 -2.4413789 5.6157163 469.15728 400 0 -2.8131475 0 -2.7694356 4.3163689 472.06716 410 0 -2.880819 0 -2.8507992 3.7930669 477.45124 420 0 -2.9104468 0 -2.8924731 3.5295785 481.85712 430 0 -2.9319431 0 -2.9204061 3.1970102 489.06643 440 0 -2.9417286 0 -2.9310485 3.0830433 488.0347 450 0 -2.9510138 0 -2.9419933 2.9470967 489.59505 460 0 -2.9638809 0 -2.9561513 2.7401073 490.7871 470 0 -2.9729256 0 -2.9647313 2.6139212 491.76037 480 0 -2.9799518 0 -2.9702844 2.4823761 492.4931 490 0 -2.9891772 0 -2.9791221 2.3116927 492.96414 500 0 -2.9925408 0 -2.9822925 2.2882832 491.07477 506 0 -2.9926753 0 -2.9825662 2.2862105 491.07477 Loop time of 0.113422 on 1 procs for 135 steps with 420 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 5.41064387137 -2.9825647241 -2.9825661694 Force two-norm initial, final = 3145.19 3.37225 Force max component initial, final = 1382.98 0.92089 Final line search alpha, max atom move = 5.29869e-05 4.8795e-05 Iterations, force evaluations = 135 461 Pair time (%) = 0.085886 (75.7224) Neigh time (%) = 0.00453472 (3.99809) Comm time (%) = 0.00103426 (0.911868) Outpt time (%) = 0.00957608 (8.44287) Other time (%) = 0.0123911 (10.9248) 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: 3784 ave 3784 max 3784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3784 Ave neighs/atom = 9.00952 Neighbor list builds = 28 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 = 2.13885 Mbytes Step Temp E_pair E_mol TotEng Press Volume 506 0 -2.9926753 0 -2.4338838 2.2875269 490.79218 510 0 -2.9068666 0 -2.7797161 3.090576 490.79122 520 0 -2.8963094 0 -2.8573568 3.3001691 490.87676 530 0 -2.9247443 0 -2.910165 3.1750077 490.89395 540 0 -2.9559967 0 -2.9404145 2.9335435 491.0523 550 0 -2.9715115 0 -2.9588322 2.8116537 491.37201 560 0 -2.9927435 0 -2.9845363 2.6315408 491.74088 570 0 -3.0096677 0 -3.0017546 2.5066705 492.62943 580 0 -3.0209659 0 -3.0144942 2.4294681 492.15487 590 0 -3.0295431 0 -3.0230283 2.2922972 493.8197 600 0 -3.0369046 0 -3.0303653 2.2460976 494.37058 610 0 -3.0396447 0 -3.0330628 2.2112043 494.37058 620 0 -3.0428437 0 -3.0363283 2.1127716 497.10213 630 0 -3.0440196 0 -3.0372596 2.0844645 497.22845 633 0 -3.0441863 0 -3.0373734 2.0798762 497.22845 Loop time of 0.116155 on 1 procs for 127 steps with 420 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.43388381685 -3.03737140673 -3.03737337747 Force two-norm initial, final = 493.081 3.13221 Force max component initial, final = 230.445 1.12604 Final line search alpha, max atom move = 7.78733e-05 8.76885e-05 Iterations, force evaluations = 127 481 Pair time (%) = 0.0885282 (76.2156) Neigh time (%) = 0.00443196 (3.81556) Comm time (%) = 0.00115013 (0.99017) Outpt time (%) = 0.00952411 (8.19949) Other time (%) = 0.0125206 (10.7792) Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 120 ave 120 max 120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3677 Ave neighs/atom = 8.75476 Neighbor list builds = 27 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 = 2.13885 Mbytes Step Temp E_pair E_mol TotEng Press Volume 633 0 -3.0441863 0 -2.579812 2.0845158 496.12175 640 0 -2.9619387 0 -2.9193336 2.9399685 496.15811 650 0 -2.9754885 0 -2.9486959 2.8967918 496.27037 660 0 -2.9780194 0 -2.9578621 2.8898564 496.39733 670 0 -2.9937222 0 -2.9767902 2.7261813 496.77066 680 0 -2.9993112 0 -2.9838808 2.6840597 497.14933 690 0 -3.0135704 0 -2.9960465 2.6099984 497.08567 700 0 -3.018956 0 -3.0043211 2.5993674 496.98092 709 0 -3.0198905 0 -3.005157 2.5960149 496.81307 Loop time of 0.075793 on 1 procs for 76 steps with 420 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.57981199808 -3.00515693209 -3.00515698891 Force two-norm initial, final = 450.585 2.66944 Force max component initial, final = 213.273 0.45537 Final line search alpha, max atom move = 3.34725e-06 1.52424e-06 Iterations, force evaluations = 76 318 Pair time (%) = 0.058588 (77.3) Neigh time (%) = 0.00277781 (3.665) Comm time (%) = 0.00077343 (1.02045) Outpt time (%) = 0.00515795 (6.80531) Other time (%) = 0.00849581 (11.2092) 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: 3734 ave 3734 max 3734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3734 Ave neighs/atom = 8.89048 Neighbor list builds = 17 Dangerous builds = 0