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) 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 0.246888 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 (%) = 0.0227443 (9.21238) Neigh time (%) = 0.000197589 (0.0800319) Comm time (%) = 0.126274 (51.1464) Outpt time (%) = 0.0109727 (4.44439) Other time (%) = 0.0866994 (35.1168) 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 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 = 2.36247 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 -0.36787365 436.0732 110 0 -3.1795983 0 -3.1785044 -0.32332681 435.97859 120 0 -3.180804 0 -3.180035 -0.20922183 435.10072 130 0 -3.1809911 0 -3.1802835 -0.19956075 434.94438 140 0 -3.1812658 0 -3.1804986 -0.15369335 433.43512 146 0 -3.1812455 0 -3.1805445 -0.14839824 435.00934 Loop time of 0.244992 on 4 procs for 72 steps with 420 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.06241374157 -3.18054133059 -3.18054446743 Force two-norm initial, final = 1731.02 0.676007 Force max component initial, final = 1265.65 0.173903 Final line search alpha, max atom move = 0.00387145 0.000673254 Iterations, force evaluations = 72 345 Pair time (%) = 0.0189722 (7.744) Neigh time (%) = 0.000907362 (0.370364) Comm time (%) = 0.109216 (44.5793) Outpt time (%) = 0.0110395 (4.50607) Other time (%) = 0.104857 (42.8003) Nlocal: 105 ave 112 max 100 min Histogram: 2 0 0 0 0 0 1 0 0 1 Nghost: 90 ave 91 max 87 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 898.5 ave 1008 max 803 min Histogram: 2 0 0 0 0 0 0 0 1 1 Total # of neighbors = 3594 Ave neighs/atom = 8.55714 Neighbor list builds = 19 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 = 2.36255 Mbytes Step Temp E_pair E_mol TotEng Press Volume 146 0 -3.1812455 0 -0.19421025 -0.14865569 434.25598 150 0 -3.014014 0 -2.150849 1.2739028 434.25631 160 0 -3.0201036 0 -2.9704071 1.6341186 434.25887 170 0 -3.0776968 0 -3.0613388 1.3034529 434.25929 180 0 -3.0967588 0 -3.0866334 1.1860423 434.48981 190 0 -3.1005652 0 -3.0919539 1.173751 435.09317 196 0 -3.1017505 0 -3.0934822 1.1684119 435.09317 Loop time of 0.126112 on 4 procs for 50 steps with 420 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -0.194210248978 -3.09347927442 -3.09348223433 Force two-norm initial, final = 1761.49 4.17181 Force max component initial, final = 925.173 0.656203 Final line search alpha, max atom move = 6.95708e-05 4.56525e-05 Iterations, force evaluations = 50 167 Pair time (%) = 0.00918353 (7.28204) Neigh time (%) = 0.00046593 (0.369457) Comm time (%) = 0.0530897 (42.0973) Outpt time (%) = 0.00773758 (6.13548) Other time (%) = 0.0556353 (44.1158) Nlocal: 105 ave 112 max 100 min Histogram: 2 0 0 0 0 0 1 0 0 1 Nghost: 94.5 ave 97 max 93 min Histogram: 1 0 2 0 0 0 0 0 0 1 Neighs: 917 ave 1007 max 843 min Histogram: 2 0 0 0 0 0 0 0 1 1 Total # of neighbors = 3668 Ave neighs/atom = 8.73333 Neighbor list builds = 10 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 = 2.36255 Mbytes Step Temp E_pair E_mol TotEng Press Volume 196 0 -3.1017505 0 2.1127939 1.1699413 434.52439 200 0 -2.7394854 0 -1.0892906 4.0030636 434.52138 210 0 -2.7544814 0 -2.577826 4.4052563 436.40456 220 0 -2.8579353 0 -2.8074636 3.7804661 439.78822 230 0 -2.9022246 0 -2.8784961 3.4821675 443.55437 240 0 -2.9305421 0 -2.9126522 3.2316165 445.02349 250 0 -2.9448077 0 -2.9342638 3.1036978 445.38017 260 0 -2.9566418 0 -2.9487878 2.9448267 447.26452 270 0 -2.9806907 0 -2.9726111 2.6661854 451.51922 280 0 -3.013399 0 -3.0078799 2.3765866 454.51723 288 0 -3.0156794 0 -3.0100369 2.3566078 454.38651 Loop time of 0.219116 on 4 procs for 92 steps with 420 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 2.11279386005 -3.01003409316 -3.01003689972 Force two-norm initial, final = 2354.19 10.6992 Force max component initial, final = 1030.75 2.3669 Final line search alpha, max atom move = 1.01822e-05 2.41002e-05 Iterations, force evaluations = 92 281 Pair time (%) = 0.0156299 (7.13319) Neigh time (%) = 0.00118351 (0.54013) Comm time (%) = 0.0921606 (42.0602) Outpt time (%) = 0.0140008 (6.38967) Other time (%) = 0.0961409 (43.8768) Nlocal: 105 ave 112 max 100 min Histogram: 2 0 0 0 0 0 1 0 0 1 Nghost: 96.5 ave 103 max 92 min Histogram: 2 0 0 0 0 0 1 0 0 1 Neighs: 944.25 ave 1053 max 860 min Histogram: 2 0 0 0 0 0 0 1 0 1 Total # of neighbors = 3777 Ave neighs/atom = 8.99286 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 = 2.36262 Mbytes Step Temp E_pair E_mol TotEng Press Volume 288 0 -3.0156794 0 7.1171473 2.3555051 454.59923 290 0 -2.8452078 0 3.5864588 3.6844427 454.59834 300 0 -2.4748788 0 -2.0951207 7.1542954 454.57168 310 0 -2.6443354 0 -2.5599454 6.2217659 455.28113 320 0 -2.7292243 0 -2.6964225 5.5592489 460.55651 330 0 -2.843175 0 -2.8202032 4.6458399 462.77621 340 0 -2.8828279 0 -2.8618415 4.2253457 464.38774 350 0 -2.9314767 0 -2.9140209 3.6430932 466.80255 360 0 -2.951292 0 -2.9358399 3.4523563 466.97017 370 0 -2.9671005 0 -2.9510401 3.3004621 468.29617 380 0 -2.973776 0 -2.957996 3.2306532 468.82687 390 0 -2.9835714 0 -2.9670369 3.1607664 468.75897 400 0 -2.9932702 0 -2.977073 3.0666646 469.88321 410 0 -2.9973126 0 -2.9803761 3.0069895 470.27542 420 0 -2.9984004 0 -2.9811103 2.9747758 471.11611 422 0 -2.9983819 0 -2.981117 2.9749319 471.11611 Loop time of 0.350343 on 4 procs for 134 steps with 420 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 7.11714730709 -2.98111566911 -2.98111697463 Force two-norm initial, final = 3561.96 4.0693 Force max component initial, final = 1428.53 0.756423 Final line search alpha, max atom move = 3.21187e-05 2.42953e-05 Iterations, force evaluations = 134 463 Pair time (%) = 0.026032 (7.43045) Neigh time (%) = 0.00179356 (0.511946) Comm time (%) = 0.148482 (42.3818) Outpt time (%) = 0.0216332 (6.17487) Other time (%) = 0.152402 (43.5009) Nlocal: 105 ave 121 max 90 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 95.5 ave 104 max 88 min Histogram: 2 0 0 0 0 0 0 0 1 1 Neighs: 967.75 ave 1191 max 736 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 3871 Ave neighs/atom = 9.21667 Neighbor list builds = 34 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 = 2.36296 Mbytes Step Temp E_pair E_mol TotEng Press Volume 422 0 -2.9983819 0 -2.4247091 2.976748 470.82869 430 0 -2.8725327 0 -2.7997215 4.093326 470.87233 440 0 -2.8860983 0 -2.8443512 4.05638 471.21959 450 0 -2.8837069 0 -2.8563965 4.0883499 472.2015 460 0 -2.8870396 0 -2.8614394 4.0398397 472.60855 470 0 -2.8915759 0 -2.8693237 3.944498 474.43122 480 0 -2.8940851 0 -2.8749099 3.8294703 476.5633 490 0 -2.8958201 0 -2.8779389 3.7886654 476.98929 500 0 -2.8985129 0 -2.882209 3.718154 476.98929 510 0 -2.9021532 0 -2.8876383 3.6192332 478.74191 520 0 -2.9053108 0 -2.8905916 3.5389784 481.11522 530 0 -2.9159143 0 -2.8998435 3.2913534 484.3153 540 0 -2.9333582 0 -2.9170394 3.1513222 484.85518 550 0 -2.98876 0 -2.9767979 2.671911 490.94952 560 0 -3.0072462 0 -2.9963022 2.5412341 493.20873 570 0 -3.0160445 0 -3.0048815 2.4187632 494.7112 580 0 -3.0190419 0 -3.00767 2.3711144 494.37115 590 0 -3.0231749 0 -3.0121455 2.2881615 495.84889 600 0 -3.0334658 0 -3.0232212 2.1610123 496.09973 610 0 -3.0358972 0 -3.0252764 2.1419621 495.71362 618 0 -3.0361541 0 -3.0256331 2.1374199 496.04168 Loop time of 0.613937 on 4 procs for 196 steps with 420 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.42470908258 -3.02563262554 -3.02563311224 Force two-norm initial, final = 508.719 2.98428 Force max component initial, final = 211.612 0.537959 Final line search alpha, max atom move = 2.26792e-05 1.22005e-05 Iterations, force evaluations = 196 858 Pair time (%) = 0.0481284 (7.83931) Neigh time (%) = 0.00212854 (0.346704) Comm time (%) = 0.271916 (44.2906) Outpt time (%) = 0.0292426 (4.76313) Other time (%) = 0.262521 (42.7602) Nlocal: 105 ave 124 max 88 min Histogram: 2 0 0 0 0 0 0 0 1 1 Nghost: 98 ave 107 max 90 min Histogram: 2 0 0 0 0 0 0 0 1 1 Neighs: 942.25 ave 1161 max 713 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 3769 Ave neighs/atom = 8.97381 Neighbor list builds = 40 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 = 2.36306 Mbytes Step Temp E_pair E_mol TotEng Press Volume 618 0 -3.0361541 0 -2.4579655 2.138849 495.71024 620 0 -2.9288993 0 -2.7516494 2.9847946 495.71314 630 0 -2.9388109 0 -2.8894904 3.1001401 495.97031 640 0 -2.9361404 0 -2.9095486 3.1723056 496.20922 650 0 -2.9407328 0 -2.9154647 3.1523225 496.11805 660 0 -2.9420684 0 -2.9207628 3.1714113 495.89076 670 0 -2.9441863 0 -2.9221769 3.1712165 495.45823 680 0 -2.9436435 0 -2.9227436 3.1961543 494.63144 682 0 -2.9436428 0 -2.9227484 3.1915839 495.34378 Loop time of 0.22681 on 4 procs for 64 steps with 420 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.45796553801 -2.92274687021 -2.92274841293 Force two-norm initial, final = 515.393 3.46718 Force max component initial, final = 248.949 0.912949 Final line search alpha, max atom move = 4.9235e-05 4.4949e-05 Iterations, force evaluations = 64 317 Pair time (%) = 0.0175934 (7.7569) Neigh time (%) = 0.00111032 (0.489537) Comm time (%) = 0.101238 (44.6355) Outpt time (%) = 0.0110177 (4.85768) Other time (%) = 0.0958505 (42.2604) Nlocal: 105 ave 123 max 86 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 98.25 ave 109 max 87 min Histogram: 1 1 0 0 0 0 0 0 1 1 Neighs: 968 ave 1232 max 719 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 3872 Ave neighs/atom = 9.21905 Neighbor list builds = 21 Dangerous builds = 0