LAMMPS (22 Jan 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) 2 by 2 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 1000 1000 Memory usage per processor = 2.13359 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0 -3.1727576 0 -3.1727576 -1.5980059 444.44898 10 0 -3.1820434 0 -3.1820434 -1.1317017 440.97368 20 0 -3.1892762 0 -3.1892762 -0.875018 437.63427 30 0 -3.1906231 0 -3.1906231 -0.77012131 437.63427 38 0 -3.1909329 0 -3.1909329 -0.6923326 437.63427 Loop time of 0.116816 on 4 procs for 38 steps with 420 atoms Minimization stats: E initial, next-to-last, final = -3.17276 -3.19093 -3.19093 Gradient 2-norm init/final= 6.74302 0.251767 Gradient inf-norm init/final= 1.46877 0.0232337 Iterations = 38 Force evaluations = 148 Pair time (%) = 0.00820065 (7.02014) Neigh time (%) = 9.92417e-05 (0.0849556) Comm time (%) = 0.052792 (45.1924) Outpt time (%) = 0.00496787 (4.25273) Other time (%) = 0.0507563 (43.4498) Nlocal: 105 ave 110 max 100 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 84 ave 89 max 79 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 895 ave 900 max 890 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 3580 Ave neighs/atom = 8.52381 Neighbor list builds = 2 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 1000 1000 Memory usage per processor = 2.13359 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38 0 -3.1909329 0 -2.1718641 -0.69556621 435.59976 40 0 -3.169091 0 -2.8877594 -0.46675955 435.59973 50 0 -3.1711852 0 -3.1696057 -0.33713462 435.60143 60 0 -3.1780204 0 -3.1769046 -0.33322968 435.79292 70 0 -3.1800811 0 -3.1793038 -0.26556467 435.79292 80 0 -3.1809088 0 -3.1801828 -0.19926217 435.79292 90 0 -3.1811924 0 -3.1805002 -0.14442628 434.68835 100 0 -3.1812635 0 -3.1805822 -0.12227185 434.68835 103 0 -3.1812545 0 -3.180591 -0.12009024 434.68835 Loop time of 0.196576 on 4 procs for 65 steps with 420 atoms Minimization stats: E initial, next-to-last, final = -2.17186 -3.18059 -3.18059 Gradient 2-norm init/final= 1621.12 0.469022 Gradient inf-norm init/final= 1193.11 0.272199 Iterations = 65 Force evaluations = 211 Pair time (%) = 0.0115743 (5.88792) Neigh time (%) = 0.000268996 (0.13684) Comm time (%) = 0.0783743 (39.8696) Outpt time (%) = 0.0115461 (5.87361) Other time (%) = 0.0948128 (48.232) Nlocal: 105 ave 112 max 100 min Histogram: 2 0 0 0 0 0 1 0 0 1 Nghost: 87 ave 89 max 83 min Histogram: 1 0 0 0 0 0 1 0 0 2 Neighs: 896.5 ave 1006 max 797 min Histogram: 2 0 0 0 0 0 0 0 1 1 Total # of neighbors = 3586 Ave neighs/atom = 8.5381 Neighbor list builds = 5 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 1000 1000 Memory usage per processor = 2.13366 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103 0 -3.1812545 0 -0.21951029 -0.1202861 433.98055 110 0 -2.9284097 0 -2.6466557 2.0617709 433.9793 120 0 -3.0511214 0 -3.0267128 1.4983726 433.97719 130 0 -3.0919408 0 -3.0831141 1.2624464 434.23068 140 0 -3.1001312 0 -3.0930458 1.209277 434.23068 150 0 -3.102631 0 -3.0950311 1.2237232 434.73394 160 0 -3.1037978 0 -3.09648 1.3260564 431.60915 170 0 -3.1041785 0 -3.0969724 1.3941622 431.60915 180 0 -3.1042622 0 -3.0971039 1.4149115 431.60915 186 0 -3.1042077 0 -3.0971259 1.4187834 431.60915 Loop time of 0.257513 on 4 procs for 83 steps with 420 atoms Minimization stats: E initial, next-to-last, final = -0.21951 -3.09712 -3.09713 Gradient 2-norm init/final= 1753.54 0.525185 Gradient inf-norm init/final= 923.56 0.20363 Iterations = 83 Force evaluations = 279 Pair time (%) = 0.0152845 (5.93545) Neigh time (%) = 0.0005458 (0.211951) Comm time (%) = 0.105214 (40.8577) Outpt time (%) = 0.0132536 (5.14678) Other time (%) = 0.123215 (47.8481) Nlocal: 105 ave 110 max 99 min Histogram: 1 1 0 0 0 0 0 0 0 2 Nghost: 95 ave 96 max 93 min Histogram: 1 0 0 0 0 0 1 0 0 2 Neighs: 910.5 ave 990 max 829 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 3642 Ave neighs/atom = 8.67143 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 1000 1000 Memory usage per processor = 2.13366 Mbytes Step Temp E_pair E_mol TotEng Press Volume 186 0 -3.1042077 0 1.9876467 1.4209266 430.95816 190 0 -2.7684954 0 -1.1554028 4.1104961 430.51479 200 0 -2.7738026 0 -2.6431045 4.5613937 435.03877 210 0 -2.892911 0 -2.863976 3.765261 442.55285 220 0 -2.9428319 0 -2.9275563 3.3111711 447.69227 230 0 -2.9566576 0 -2.9427828 3.183237 451.95964 240 0 -2.9622154 0 -2.9537038 3.0997525 453.12625 250 0 -2.9685121 0 -2.9588966 3.0016498 455.11967 260 0 -2.9851957 0 -2.9793281 2.7575287 455.75205 270 0 -3.0137593 0 -3.0035449 2.449694 453.80579 280 0 -3.0182039 0 -3.0121893 2.3442266 454.59869 290 0 -3.0271401 0 -3.0194953 2.053625 459.16264 300 0 -3.0332671 0 -3.0255652 2.059571 459.16264 310 0 -3.0346445 0 -3.0270706 2.0755976 456.56027 320 0 -3.0355796 0 -3.0277669 2.0482597 456.56027 330 0 -3.0359691 0 -3.0280778 2.0154636 456.56027 340 0 -3.0358963 0 -3.0281771 1.9966785 456.56027 350 0 -3.0359324 0 -3.0282261 1.9824739 456.56027 Loop time of 0.532273 on 4 procs for 164 steps with 420 atoms Minimization stats: E initial, next-to-last, final = 1.98765 -3.02822 -3.02823 Gradient 2-norm init/final= 2323.65 0.605548 Gradient inf-norm init/final= 1037.31 0.149724 Iterations = 164 Force evaluations = 579 Pair time (%) = 0.0322834 (6.06519) Neigh time (%) = 0.00126213 (0.23712) Comm time (%) = 0.218928 (41.1307) Outpt time (%) = 0.0269612 (5.0653) Other time (%) = 0.252839 (47.5017) Nlocal: 105 ave 110 max 100 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 97.5 ave 103 max 92 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 947.25 ave 1037 max 853 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 3789 Ave neighs/atom = 9.02143 Neighbor list builds = 25 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 1000 1000 Memory usage per processor = 2.1337 Mbytes Step Temp E_pair E_mol TotEng Press Volume 350 0 -3.0359324 0 6.9766773 1.9786928 457.43272 360 0 -2.335093 0 -1.5707757 7.5510255 457.43998 370 0 -2.5599881 0 -2.4347597 6.4272915 457.91764 380 0 -2.7844215 0 -2.7584649 4.9001975 463.20184 390 0 -2.8656166 0 -2.8440742 4.2220787 464.98354 400 0 -2.9109956 0 -2.8923852 3.609659 468.48088 410 0 -2.9467505 0 -2.9334194 3.2108178 471.50864 420 0 -2.9744266 0 -2.9577148 3.1040552 470.74252 430 0 -2.9926466 0 -2.9736421 2.954598 471.59623 440 0 -2.9975379 0 -2.9801201 2.8913452 471.28684 450 0 -2.9996147 0 -2.9820225 2.8472573 472.36037 460 0 -2.9987772 0 -2.9829659 2.8129364 472.36037 470 0 -2.9988242 0 -2.984577 2.645832 473.75442 480 0 -3.0028611 0 -2.9903017 2.3005134 478.93214 490 0 -3.0065053 0 -2.994241 2.1434534 481.91632 500 0 -3.0101863 0 -2.997213 1.9981452 484.51804 510 0 -3.0141308 0 -3.0026782 1.8875017 486.09135 520 0 -3.016887 0 -3.0072286 1.8425613 486.25796 530 0 -3.0268257 0 -3.0179688 1.7806625 488.6896 540 0 -3.0327843 0 -3.0231488 1.7139694 488.6896 550 0 -3.0367114 0 -3.0272129 1.6635813 490.88644 560 0 -3.0416842 0 -3.0327314 1.6227923 491.57531 570 0 -3.0427518 0 -3.0338239 1.6110728 491.67857 580 0 -3.0441228 0 -3.0350202 1.5954365 490.32292 590 0 -3.0451747 0 -3.0365103 1.5821495 489.47103 600 0 -3.0459148 0 -3.0370886 1.5554566 489.47103 610 0 -3.0467598 0 -3.0376733 1.5248062 489.47103 620 0 -3.0478594 0 -3.0383087 1.4861327 491.72302 630 0 -3.049164 0 -3.0394832 1.4414188 492.07812 Loop time of 0.908247 on 4 procs for 280 steps with 420 atoms Minimization stats: E initial, next-to-last, final = 6.97668 -3.03933 -3.03948 Gradient 2-norm init/final= 3559.61 5.36456 Gradient inf-norm init/final= 1438.88 1.92793 Iterations = 280 Force evaluations = 1001 Pair time (%) = 0.0553258 (6.0915) Neigh time (%) = 0.00230616 (0.253914) Comm time (%) = 0.37568 (41.3632) Outpt time (%) = 0.0444704 (4.89629) Other time (%) = 0.430465 (47.3951) Nlocal: 105 ave 121 max 91 min Histogram: 2 0 0 0 0 0 0 0 1 1 Nghost: 92.5 ave 100 max 85 min Histogram: 1 1 0 0 0 0 0 0 1 1 Neighs: 926.25 ave 1120 max 713 min Histogram: 1 1 0 0 0 0 0 0 0 2 Total # of neighbors = 3705 Ave neighs/atom = 8.82143 Neighbor list builds = 45 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 1000 1000 Memory usage per processor = 2.13417 Mbytes Step Temp E_pair E_mol TotEng Press Volume 630 0 -3.049164 0 -2.6055395 1.4407137 492.31894 640 0 -2.9649975 0 -2.9343234 2.3582078 492.33219 650 0 -2.9752101 0 -2.9533487 2.332525 492.9171 660 0 -2.9831117 0 -2.9657992 2.3325621 491.8941 670 0 -2.9882854 0 -2.973258 2.3854087 491.08948 680 0 -2.9949851 0 -2.9787092 2.3588144 490.19902 690 0 -3.0018179 0 -2.9844849 2.3054542 489.23828 700 0 -3.0037328 0 -2.9866112 2.2732947 489.64495 710 0 -3.0036981 0 -2.9872548 2.2790001 489.64495 720 0 -3.0037586 0 -2.9874991 2.2976654 489.14253 730 0 -3.003966 0 -2.9876811 2.3010688 489.14253 740 0 -3.0042756 0 -2.9878462 2.3085029 489.14253 750 0 -3.0042803 0 -2.9882934 2.3139843 488.81187 760 0 -3.0045102 0 -2.9884423 2.311861 488.51868 770 0 -3.0045801 0 -2.9885408 2.3084529 488.51868 777 0 -3.0047746 0 -2.9886028 2.3027508 488.51868 Loop time of 0.455153 on 4 procs for 147 steps with 420 atoms Minimization stats: E initial, next-to-last, final = -2.60554 -2.9886 -2.9886 Gradient 2-norm init/final= 417.28 0.769176 Gradient inf-norm init/final= 169.788 0.25824 Iterations = 147 Force evaluations = 497 Pair time (%) = 0.0273476 (6.00845) Neigh time (%) = 0.00065726 (0.144404) Comm time (%) = 0.185723 (40.8046) Outpt time (%) = 0.0233747 (5.13558) Other time (%) = 0.21805 (47.907) Nlocal: 105 ave 121 max 88 min Histogram: 1 1 0 0 0 0 0 0 1 1 Nghost: 93.75 ave 102 max 84 min Histogram: 1 0 1 0 0 0 0 0 1 1 Neighs: 952.75 ave 1150 max 759 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 3811 Ave neighs/atom = 9.07381 Neighbor list builds = 13 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 1000 1000 Memory usage per processor = 2.13417 Mbytes Step Temp E_pair E_mol TotEng Press Volume 777 0 -3.0047746 0 -2.4275389 2.30245 488.58251 780 0 -2.8947662 0 -2.7648906 3.2760992 488.58313 790 0 -2.8922178 0 -2.8552572 3.4749184 488.9907 800 0 -2.8997038 0 -2.8712066 3.4796289 489.36909 810 0 -2.902176 0 -2.8782065 3.4881184 489.89618 820 0 -2.9099852 0 -2.8915034 3.3342713 494.333 830 0 -2.9249749 0 -2.9075095 3.0348623 503.7551 840 0 -2.9421895 0 -2.9248611 2.5885038 511.66066 850 0 -2.9705134 0 -2.9566027 2.1604402 512.29096 860 0 -2.983166 0 -2.9715288 2.0550965 512.09303 870 0 -3.0022956 0 -2.9944909 2.0352125 509.02455 880 0 -3.0257602 0 -3.018125 1.8448712 510.86529 890 0 -3.0342452 0 -3.0255002 1.761039 510.97044 900 0 -3.0406548 0 -3.0316303 1.6443602 513.37976 910 0 -3.0517632 0 -3.0426532 1.4576879 514.63201 920 0 -3.0637404 0 -3.0545929 1.3334284 515.50851 930 0 -3.0683969 0 -3.0596546 1.3370449 515.29221 940 0 -3.0723501 0 -3.0632848 1.3237846 515.11444 950 0 -3.0738054 0 -3.0651295 1.3308782 515.95396 960 0 -3.0747293 0 -3.0657364 1.3207014 515.95396 970 0 -3.0750994 0 -3.0660707 1.3073068 516.11446 980 0 -3.0751645 0 -3.0661973 1.3050625 516.11446 985 0 -3.0751453 0 -3.0662144 1.3067705 516.11446 Loop time of 0.708511 on 4 procs for 208 steps with 420 atoms Minimization stats: E initial, next-to-last, final = -2.42754 -3.06621 -3.06621 Gradient 2-norm init/final= 483.567 0.68513 Gradient inf-norm init/final= 212.61 0.339518 Iterations = 208 Force evaluations = 766 Pair time (%) = 0.0414512 (5.85046) Neigh time (%) = 0.00191033 (0.269626) Comm time (%) = 0.294369 (41.5476) Outpt time (%) = 0.0348218 (4.91479) Other time (%) = 0.335958 (47.4175) Nlocal: 105 ave 128 max 80 min Histogram: 1 1 0 0 0 0 0 0 0 2 Nghost: 94 ave 108 max 81 min Histogram: 2 0 0 0 0 0 0 0 1 1 Neighs: 894.75 ave 1160 max 631 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 3579 Ave neighs/atom = 8.52143 Neighbor list builds = 38 Dangerous builds = 0