LAMMPS (10 Sep 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) 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 1.0e-6 1000 1000 Memory usage per processor = 2.36247 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 -0.78391528 435.53833 70 0 -3.190782 0 -3.190782 -0.75177926 435.53833 74 0 -3.1908431 0 -3.1908431 -0.73891675 435.53833 Loop time of 0.0386063 on 4 procs for 74 steps with 420 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.17275755126 -3.19084058192 -3.19084306553 Force two-norm initial, final = 6.74302 0.560405 Force max component initial, final = 1.46877 0.0658777 Final line search alpha, max atom move = 0.00643452 0.000423891 Iterations, force evaluations = 74 411 Pair time (%) = 0.0187579 (48.5876) Neigh time (%) = 0.000164986 (0.427354) Comm time (%) = 0.00815219 (21.1162) Outpt time (%) = 0.00559402 (14.4899) Other time (%) = 0.00593722 (15.3789) Nlocal: 105 ave 110 max 99 min Histogram: 1 1 0 0 0 0 0 0 0 2 Nghost: 84 ave 90 max 79 min Histogram: 2 0 0 0 0 0 0 0 1 1 Neighs: 895 ave 909 max 887 min Histogram: 1 1 1 0 0 0 0 0 0 1 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 4414.246435 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 = 2.36247 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74 0 -3.1908431 0 -2.0624137 -0.73821469 435.95253 80 0 -3.1521235 0 -3.1418193 -0.261082 435.95257 90 0 -3.1725009 0 -3.1715057 -0.36505507 436.10564 100 0 -3.1770919 0 -3.1759284 -0.36787366 436.0732 110 0 -3.1795983 0 -3.1785044 -0.32332683 435.97859 120 0 -3.180806 0 -3.1800339 -0.20962981 435.13284 130 0 -3.1810339 0 -3.1803164 -0.19436655 434.96509 140 0 -3.1811242 0 -3.1804145 -0.1823656 433.48453 150 0 -3.1812451 0 -3.1805047 -0.16049814 432.87389 154 0 -3.1812423 0 -3.1805491 -0.15211702 432.87389 Loop time of 0.0439953 on 4 procs for 80 steps with 420 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.06241374146 -3.18054712963 -3.18054912974 Force two-norm initial, final = 1731.02 0.603655 Force max component initial, final = 1265.65 0.194416 Final line search alpha, max atom move = 0.00540441 0.0010507 Iterations, force evaluations = 80 406 Pair time (%) = 0.0185222 (42.1004) Neigh time (%) = 0.000819325 (1.8623) Comm time (%) = 0.00966871 (21.9767) Outpt time (%) = 0.00641829 (14.5886) Other time (%) = 0.0085668 (19.4721) Nlocal: 105 ave 111 max 100 min Histogram: 2 0 0 0 0 0 0 0 1 1 Nghost: 85.5 ave 89 max 81 min Histogram: 1 0 1 0 0 0 0 0 0 2 Neighs: 897.5 ave 1001 max 804 min Histogram: 2 0 0 0 0 0 0 0 1 1 Total # of neighbors = 3590 Ave neighs/atom = 8.54762 Neighbor list builds = 20 Dangerous builds = 0 fix 4 all indent ${k1} sphere 10 12.5 0 6.0 fix 4 all indent 882.8492869 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 = 2.36251 Mbytes Step Temp E_pair E_mol TotEng Press Volume 154 0 -3.1812423 0 -0.19846921 -0.15159029 434.378 160 0 -2.9587626 0 -2.5389232 1.7767479 434.37743 170 0 -3.0234014 0 -2.994039 1.6447519 434.36678 180 0 -3.0796519 0 -3.0631136 1.2885477 434.3441 190 0 -3.0942895 0 -3.0828558 1.2001972 434.53434 200 0 -3.1004103 0 -3.0919048 1.1644668 434.96021 210 0 -3.1018559 0 -3.0939737 1.1821125 432.91523 220 0 -3.1031993 0 -3.0959548 1.2692205 432.35082 230 0 -3.1038581 0 -3.0964047 1.2903845 431.99861 240 0 -3.1040414 0 -3.0967671 1.3400158 431.31375 250 0 -3.1041911 0 -3.0968745 1.3470137 430.97789 260 0 -3.1041223 0 -3.0970712 1.386564 430.92355 262 0 -3.1041329 0 -3.0970762 1.3846332 431.51763 Loop time of 0.0577107 on 4 procs for 108 steps with 420 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -0.198469207811 -3.09707484463 -3.09707619592 Force two-norm initial, final = 1759.88 0.734387 Force max component initial, final = 924.476 0.262782 Final line search alpha, max atom move = 0.00390625 0.00102649 Iterations, force evaluations = 108 532 Pair time (%) = 0.0243401 (42.176) Neigh time (%) = 0.00120908 (2.09507) Comm time (%) = 0.0123401 (21.3827) Outpt time (%) = 0.00885832 (15.3495) Other time (%) = 0.0109631 (18.9966) Nlocal: 105 ave 111 max 100 min Histogram: 2 0 0 0 0 0 0 0 1 1 Nghost: 94 ave 96 max 93 min Histogram: 2 0 0 1 0 0 0 0 0 1 Neighs: 916.25 ave 1004 max 830 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 3665 Ave neighs/atom = 8.72619 Neighbor list builds = 29 Dangerous builds = 0 fix 4 all indent ${k1} sphere 10 12.0 0 6.0 fix 4 all indent 882.8492869 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 = 2.36255 Mbytes Step Temp E_pair E_mol TotEng Press Volume 262 0 -3.1041329 0 1.9882182 1.3862425 431.01668 270 0 -2.5008708 0 -2.1274702 6.2192521 431.43485 280 0 -2.8266381 0 -2.7256392 4.1305111 439.06864 290 0 -2.8948399 0 -2.8501454 3.6910353 442.62509 300 0 -2.9370293 0 -2.9162661 3.3306144 447.16569 310 0 -2.9581655 0 -2.9440078 3.1533891 450.48484 320 0 -2.9634122 0 -2.950379 3.1003819 452.48876 330 0 -2.9673602 0 -2.9574433 2.9726812 457.22624 340 0 -2.9713345 0 -2.9621124 2.9040639 457.22624 350 0 -2.9861765 0 -2.9769147 2.6936716 458.29899 360 0 -3.0073392 0 -2.9985921 2.3803852 464.10283 370 0 -3.0466409 0 -3.0398575 1.7948406 466.90897 380 0 -3.0758597 0 -3.0700028 1.5090443 467.56199 390 0 -3.093661 0 -3.0898261 1.3095249 470.06302 400 0 -3.1036401 0 -3.1004924 1.2216848 469.7629 410 0 -3.1132635 0 -3.1105323 1.0773999 469.945 418 0 -3.1149693 0 -3.1123334 1.0362325 472.71946 Loop time of 0.0628257 on 4 procs for 156 steps with 420 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 1.98821816295 -3.11233083453 -3.11233344792 Force two-norm initial, final = 2323.34 6.44773 Force max component initial, final = 1036.14 3.71983 Final line search alpha, max atom move = 2.56426e-05 9.5386e-05 Iterations, force evaluations = 156 527 Pair time (%) = 0.0243189 (38.7086) Neigh time (%) = 0.00161684 (2.57353) Comm time (%) = 0.0132564 (21.1002) Outpt time (%) = 0.0119748 (19.0603) Other time (%) = 0.0116588 (18.5574) Nlocal: 105 ave 119 max 88 min Histogram: 1 1 0 0 0 0 0 0 0 2 Nghost: 89 ave 94 max 81 min Histogram: 1 0 0 0 1 0 0 0 0 2 Neighs: 901.25 ave 1077 max 709 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 3605 Ave neighs/atom = 8.58333 Neighbor list builds = 38 Dangerous builds = 0 fix 4 all indent ${k1} sphere 10 11.4 0 6.0 fix 4 all indent 882.8492869 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 = 2.36293 Mbytes Step Temp E_pair E_mol TotEng Press Volume 418 0 -3.1149693 0 3.9695775 1.0398804 471.06117 420 0 -3.0639124 0 1.5556717 1.5540598 470.92114 430 0 -2.7329444 0 -2.4617667 4.5830122 470.34088 440 0 -2.8674448 0 -2.7961604 3.8042496 473.94741 450 0 -2.9194372 0 -2.8988557 3.452036 479.04769 460 0 -2.9540818 0 -2.9365384 3.0756579 483.80479 470 0 -2.966952 0 -2.9520341 2.898389 487.89422 480 0 -2.9765545 0 -2.964481 2.6876987 489.82166 490 0 -2.9800876 0 -2.970126 2.6458351 491.68343 500 0 -2.9870857 0 -2.9778018 2.5301258 493.51842 510 0 -3.0037082 0 -2.9957281 2.3017972 495.1069 520 0 -3.0447086 0 -3.0397584 1.911385 496.66926 530 0 -3.0523184 0 -3.0470425 1.8129976 496.40855 540 0 -3.0565959 0 -3.0511846 1.7331627 496.91534 550 0 -3.0631725 0 -3.0572614 1.6135296 498.59311 560 0 -3.0681437 0 -3.0620609 1.5829711 497.34497 570 0 -3.0754999 0 -3.068936 1.5508329 495.84223 580 0 -3.0791924 0 -3.0725672 1.5199839 497.9288 589 0 -3.0795685 0 -3.0729707 1.5102713 497.95469 Loop time of 0.0713096 on 4 procs for 171 steps with 420 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 3.96957753316 -3.07297035788 -3.07297073814 Force two-norm initial, final = 2831.94 1.62478 Force max component initial, final = 1369.84 0.405516 Final line search alpha, max atom move = 6.02041e-05 2.44137e-05 Iterations, force evaluations = 171 578 Pair time (%) = 0.026399 (37.0203) Neigh time (%) = 0.00180495 (2.53114) Comm time (%) = 0.0168058 (23.5674) Outpt time (%) = 0.0135313 (18.9754) Other time (%) = 0.0127685 (17.9057) Nlocal: 105 ave 124 max 88 min Histogram: 2 0 0 0 0 0 0 0 1 1 Nghost: 96 ave 106 max 87 min Histogram: 1 0 1 0 0 0 1 0 0 1 Neighs: 906.75 ave 1112 max 701 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 3627 Ave neighs/atom = 8.63571 Neighbor list builds = 42 Dangerous builds = 0 fix 4 all indent ${k1} sphere 10 11.2 0 6.0 fix 4 all indent 882.8492869 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 = 2.36306 Mbytes Step Temp E_pair E_mol TotEng Press Volume 589 0 -3.0795685 0 -2.5645649 1.5134157 496.92009 590 0 -3.0451965 0 -2.7444051 1.8088174 496.92009 600 0 -2.9961727 0 -2.9643999 2.3950616 496.97053 610 0 -3.0044844 0 -2.9857066 2.376008 497.00209 620 0 -3.0140073 0 -2.9967979 2.3299437 496.80141 630 0 -3.0162496 0 -3.0004658 2.3321472 496.68198 640 0 -3.0163782 0 -3.0017964 2.3448435 496.43329 650 0 -3.0170272 0 -3.0035125 2.3710061 495.40836 Loop time of 0.0300748 on 4 procs for 61 steps with 420 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.56456488251 -3.00351081845 -3.0035124756 Force two-norm initial, final = 485.265 2.93819 Force max component initial, final = 232.267 0.739278 Final line search alpha, max atom move = 6.69976e-05 4.95299e-05 Iterations, force evaluations = 61 252 Pair time (%) = 0.0116465 (38.7251) Neigh time (%) = 0.000558972 (1.8586) Comm time (%) = 0.00734967 (24.4379) Outpt time (%) = 0.00475383 (15.8067) Other time (%) = 0.00576586 (19.1717) Nlocal: 105 ave 122 max 88 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 98.5 ave 108 max 88 min Histogram: 1 1 0 0 0 0 0 0 0 2 Neighs: 949 ave 1171 max 711 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 3796 Ave neighs/atom = 9.0381 Neighbor list builds = 13 Dangerous builds = 0 fix 4 all indent ${k1} sphere 10 11.0 0 6.0 fix 4 all indent 882.8492869 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 = 2.36306 Mbytes Step Temp E_pair E_mol TotEng Press Volume 650 0 -3.0170272 0 -2.3648009 2.3681511 496.00561 660 0 -2.8919518 0 -2.8405212 3.5522447 495.98613 670 0 -2.9005277 0 -2.863283 3.5344449 495.86556 680 0 -2.9028036 0 -2.874857 3.5600205 495.73432 690 0 -2.9040138 0 -2.8811237 3.5847696 495.73432 695 0 -2.9044182 0 -2.8814536 3.5808985 495.92978 Loop time of 0.0232489 on 4 procs for 45 steps with 420 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.36480087899 -2.88145342509 -2.88145356187 Force two-norm initial, final = 544.106 3.08132 Force max component initial, final = 243.974 0.504739 Final line search alpha, max atom move = 6.0444e-06 3.05084e-06 Iterations, force evaluations = 45 198 Pair time (%) = 0.0092963 (39.986) Neigh time (%) = 0.000260174 (1.11908) Comm time (%) = 0.00584137 (25.1254) Outpt time (%) = 0.00317651 (13.6631) Other time (%) = 0.00467455 (20.1065) Nlocal: 105 ave 125 max 85 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 98 ave 110 max 86 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 992.75 ave 1273 max 709 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 3971 Ave neighs/atom = 9.45476 Neighbor list builds = 6 Dangerous builds = 0