LAMMPS (5 Oct 2016) # 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 2 all image 25 image.*.jpg type type # zoom 1.6 adiam 1.5 #dump_modify 2 pad 4 #dump 3 all movie 25 movie.mpg type type # zoom 1.6 adiam 1.5 #dump_modify 3 pad 4 minimize 1.0e-6 1.0e-6 1000 1000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 binsize = 1.4 -> bins = 17 15 1 Memory usage per processor = 3.5947 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0 -3.1727576 0 -3.1727576 -1.5977027 444.53333 10 0 -3.1815908 0 -3.1815908 -1.1226904 440.57558 20 0 -3.1895471 0 -3.1895471 -0.86027602 436.93033 30 0 -3.1908366 0 -3.1908366 -0.72179223 436.93033 35 0 -3.1909386 0 -3.1909386 -0.69788745 433.53082 Loop time of 0.00874686 on 1 procs for 35 steps with 420 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.17275755126 -3.19093697812 -3.19093855395 Force two-norm initial, final = 6.74302 0.230475 Force max component initial, final = 1.46877 0.0236603 Final line search alpha, max atom move = 1 0.0236603 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0074182 | 0.0074182 | 0.0074182 | 0.0 | 84.81 Neigh | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 4.87 Comm | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.83 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.25 Modify | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 1.27 Other | | 0.0006967 | | | 7.96 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 4414.24643457407 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:168) Memory usage per processor = 3.5947 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35 0 -3.1909386 0 -2.174369 -0.6944516 435.67574 40 0 -3.1462704 0 -3.1261242 -0.20646557 435.67534 50 0 -3.174757 0 -3.173603 -0.34916248 436.00326 60 0 -3.1789904 0 -3.1780198 -0.31146423 436.06053 70 0 -3.1800572 0 -3.1792392 -0.27664904 436.09293 80 0 -3.1808315 0 -3.1799813 -0.24091474 435.00572 90 0 -3.1810856 0 -3.1803991 -0.1771392 433.03804 100 0 -3.1812307 0 -3.1805381 -0.15305004 434.96379 110 0 -3.1812588 0 -3.1805938 -0.12504604 432.50683 111 0 -3.1812728 0 -3.1805961 -0.12407116 432.50683 Loop time of 0.02054 on 1 procs for 76 steps with 420 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.17436899358 -3.18059381924 -3.18059607055 Force two-norm initial, final = 1618.56 0.444006 Force max component initial, final = 1191.42 0.168708 Final line search alpha, max atom move = 0.428869 0.0723538 Iterations, force evaluations = 76 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015534 | 0.015534 | 0.015534 | 0.0 | 75.63 Neigh | 0.0021462 | 0.0021462 | 0.0021462 | 0.0 | 10.45 Comm | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.93 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.31 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 4.65 Other | | 0.001651 | | | 8.04 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: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3596 Ave neighs/atom = 8.5619 Neighbor list builds = 19 Dangerous builds = 0 fix 4 all indent ${k1} sphere 10 12.5 0 6.0 fix 4 all indent 882.849286914813 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:168) Memory usage per processor = 3.5947 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111 0 -3.1812728 0 -0.21796953 -0.12362158 434.07977 120 0 -2.9592755 0 -2.8003562 1.9418398 434.0832 130 0 -3.0632093 0 -3.0453082 1.4275815 434.09622 140 0 -3.0947739 0 -3.0852867 1.2276154 434.51983 150 0 -3.1008901 0 -3.0931811 1.1938163 434.52998 160 0 -3.1026159 0 -3.0950306 1.2229151 434.35672 170 0 -3.1032959 0 -3.0962512 1.3134391 432.20445 180 0 -3.1041304 0 -3.0969544 1.3751461 430.37017 190 0 -3.1043441 0 -3.0970791 1.392095 430.37017 193 0 -3.1043345 0 -3.0970891 1.3934777 430.37017 Loop time of 0.0210519 on 1 procs for 82 steps with 420 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -0.217969533586 -3.09708660422 -3.09708908043 Force two-norm initial, final = 1754.38 0.648372 Force max component initial, final = 924.68 0.156564 Final line search alpha, max atom move = 0.961384 0.150518 Iterations, force evaluations = 82 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01655 | 0.01655 | 0.01655 | 0.0 | 78.62 Neigh | 0.0016158 | 0.0016158 | 0.0016158 | 0.0 | 7.68 Comm | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.77 Output | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.26 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 4.87 Other | | 0.001646 | | | 7.82 Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 105 ave 105 max 105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3666 ave 3666 max 3666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3666 Ave neighs/atom = 8.72857 Neighbor list builds = 14 Dangerous builds = 0 fix 4 all indent ${k1} sphere 10 12.0 0 6.0 fix 4 all indent 882.849286914813 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:168) Memory usage per processor = 3.5947 Mbytes Step Temp E_pair E_mol TotEng Press Volume 193 0 -3.1043345 0 2.0111862 1.3910056 431.13503 200 0 -2.5918177 0 -1.931934 5.51119 430.91952 210 0 -2.8122285 0 -2.7440908 4.2686845 440.18379 220 0 -2.9102892 0 -2.8879734 3.5957736 444.98944 230 0 -2.9492295 0 -2.9335905 3.2079493 451.92209 240 0 -2.9611099 0 -2.9486963 3.1240398 452.59159 250 0 -2.9644912 0 -2.9549723 3.0493724 455.54273 260 0 -2.9716881 0 -2.9621479 2.8585653 458.29826 270 0 -3.0142839 0 -3.0048107 2.1183076 462.48471 280 0 -3.0666108 0 -3.0590819 1.4342986 470.61174 290 0 -3.1004306 0 -3.0944504 1.1550298 472.70399 300 0 -3.1107855 0 -3.1043751 1.0663324 470.76888 310 0 -3.1124671 0 -3.1059633 1.0375877 473.02275 316 0 -3.1126981 0 -3.1061297 1.0266662 473.02275 Loop time of 0.0372601 on 1 procs for 123 steps with 420 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 2.01118618013 -3.10612971775 -3.10612971775 Force two-norm initial, final = 2329.79 2.56384 Force max component initial, final = 1038.4 0.558457 Final line search alpha, max atom move = 6.21371e-07 3.47009e-07 Iterations, force evaluations = 123 270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028822 | 0.028822 | 0.028822 | 0.0 | 77.35 Neigh | 0.0035007 | 0.0035007 | 0.0035007 | 0.0 | 9.40 Comm | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.85 Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.22 Modify | 0.0017815 | 0.0017815 | 0.0017815 | 0.0 | 4.78 Other | | 0.002757 | | | 7.40 Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 105 ave 105 max 105 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 = 29 Dangerous builds = 0 fix 4 all indent ${k1} sphere 10 11.4 0 6.0 fix 4 all indent 882.849286914813 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:168) Memory usage per processor = 3.5947 Mbytes Step Temp E_pair E_mol TotEng Press Volume 316 0 -3.1126981 0 5.3552772 1.0307152 471.16452 320 0 -2.7131804 0 0.70918694 3.910187 471.16482 330 0 -2.5180572 0 -2.2327154 5.9511047 472.82589 340 0 -2.8183947 0 -2.790733 4.18655 477.34785 350 0 -2.9132456 0 -2.8943586 3.4322048 481.94491 360 0 -2.9337359 0 -2.9225123 3.2341233 484.63169 370 0 -2.9463892 0 -2.9382426 3.0071366 485.20235 380 0 -2.9682176 0 -2.9597318 2.6056737 490.5653 390 0 -2.9878255 0 -2.974755 2.3632883 491.02616 400 0 -3.0033473 0 -2.9915257 2.205124 490.20353 410 0 -3.0130231 0 -3.001125 2.0531631 492.78365 420 0 -3.0146089 0 -3.0030496 1.9865701 492.35543 430 0 -3.0344603 0 -3.0225619 1.6795534 494.30371 440 0 -3.03943 0 -3.0271752 1.64578 494.30371 450 0 -3.0420658 0 -3.0294992 1.6461313 493.96169 460 0 -3.0443144 0 -3.0312966 1.6701433 493.56812 465 0 -3.0444584 0 -3.0313908 1.6713796 493.56812 Loop time of 0.0447221 on 1 procs for 149 steps with 420 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 5.35527716926 -3.03139082546 -3.03139082546 Force two-norm initial, final = 3151.59 4.64631 Force max component initial, final = 1384.28 2.19626 Final line search alpha, max atom move = 1.88135e-07 4.13193e-07 Iterations, force evaluations = 149 323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034669 | 0.034669 | 0.034669 | 0.0 | 77.52 Neigh | 0.0041096 | 0.0041096 | 0.0041096 | 0.0 | 9.19 Comm | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.87 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.24 Modify | 0.0021372 | 0.0021372 | 0.0021372 | 0.0 | 4.78 Other | | 0.00331 | | | 7.40 Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 113 ave 113 max 113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3693 ave 3693 max 3693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3693 Ave neighs/atom = 8.79286 Neighbor list builds = 33 Dangerous builds = 0 fix 4 all indent ${k1} sphere 10 11.2 0 6.0 fix 4 all indent 882.849286914813 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:168) Memory usage per processor = 3.59478 Mbytes Step Temp E_pair E_mol TotEng Press Volume 465 0 -3.0444584 0 -2.5580192 1.6715946 493.50462 470 0 -2.9426683 0 -2.8814986 2.6421083 493.54443 480 0 -2.9569251 0 -2.9256743 2.6206554 493.55709 490 0 -2.961805 0 -2.9376884 2.6095523 493.40001 500 0 -2.9651536 0 -2.9450214 2.6314399 493.06356 510 0 -2.9667772 0 -2.9489178 2.6710408 492.70775 520 0 -2.9728188 0 -2.9566496 2.7182742 492.38186 530 0 -2.9791224 0 -2.9651707 2.7038256 493.19977 540 0 -2.9968316 0 -2.984276 2.5920672 495.29778 550 0 -3.0029515 0 -2.9915532 2.4491025 500.52622 560 0 -3.0160794 0 -3.0057787 2.0399831 513.34527 570 0 -3.0363001 0 -3.0306173 1.6834763 520.40445 580 0 -3.0548101 0 -3.0490935 1.501103 521.5353 590 0 -3.0640876 0 -3.0585539 1.3888581 520.17883 600 0 -3.0713144 0 -3.0649318 1.3341898 518.99349 610 0 -3.0727361 0 -3.0662278 1.2983097 519.87058 620 0 -3.0732598 0 -3.0671664 1.2611866 520.9829 630 0 -3.076528 0 -3.069576 1.1930176 520.18857 640 0 -3.0778611 0 -3.0710808 1.1946248 520.31492 650 0 -3.0781525 0 -3.0715363 1.2031624 520.31492 651 0 -3.0781525 0 -3.0715363 1.2031624 520.31492 Loop time of 0.055048 on 1 procs for 186 steps with 420 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.55801918976 -3.07153633363 -3.07153633363 Force two-norm initial, final = 440.856 1.45625 Force max component initial, final = 245.987 0.411517 Final line search alpha, max atom move = 1.25651e-06 5.17073e-07 Iterations, force evaluations = 186 403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042811 | 0.042811 | 0.042811 | 0.0 | 77.77 Neigh | 0.0048847 | 0.0048847 | 0.0048847 | 0.0 | 8.87 Comm | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.90 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.24 Modify | 0.0026782 | 0.0026782 | 0.0026782 | 0.0 | 4.87 Other | | 0.004047 | | | 7.35 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: 3622 ave 3622 max 3622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3622 Ave neighs/atom = 8.62381 Neighbor list builds = 39 Dangerous builds = 0 fix 4 all indent ${k1} sphere 10 11.0 0 6.0 fix 4 all indent 882.849286914813 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:168) Memory usage per processor = 3.59487 Mbytes Step Temp E_pair E_mol TotEng Press Volume 651 0 -3.0781525 0 -2.6488207 1.2032064 520.29591 660 0 -3.0085949 0 -2.9796645 1.9715308 520.26872 670 0 -3.014536 0 -2.9989599 2.0077209 520.35057 680 0 -3.0193861 0 -3.0073499 2.0050119 520.52555 690 0 -3.0214256 0 -3.0087927 2.0056587 520.37174 700 0 -3.0218644 0 -3.0095894 2.0386389 520.05804 710 0 -3.0262571 0 -3.0142277 2.1356802 520.14691 720 0 -3.0325017 0 -3.0216037 2.1065924 521.43634 730 0 -3.0400735 0 -3.0302631 2.0146233 523.09133 740 0 -3.048476 0 -3.0386288 1.9305047 523.14231 750 0 -3.0523937 0 -3.042131 1.9025403 522.0453 760 0 -3.0544932 0 -3.044222 1.9106706 521.73287 770 0 -3.0587698 0 -3.048907 1.9552463 521.6899 780 0 -3.065994 0 -3.0566273 1.931796 521.52157 790 0 -3.0675084 0 -3.0577936 1.9283059 520.99202 799 0 -3.0677005 0 -3.057959 1.9288603 520.99202 Loop time of 0.043978 on 1 procs for 148 steps with 420 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.64882068661 -3.05795898949 -3.05795898949 Force two-norm initial, final = 420.333 1.17649 Force max component initial, final = 194.656 0.28552 Final line search alpha, max atom move = 1.95857e-06 5.5921e-07 Iterations, force evaluations = 148 327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034369 | 0.034369 | 0.034369 | 0.0 | 78.15 Neigh | 0.0036526 | 0.0036526 | 0.0036526 | 0.0 | 8.31 Comm | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.89 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.21 Modify | 0.0021935 | 0.0021935 | 0.0021935 | 0.0 | 4.99 Other | | 0.00328 | | | 7.46 Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 122 ave 122 max 122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3612 Ave neighs/atom = 8.6 Neighbor list builds = 30 Dangerous builds = 0 Total wall time: 0:00:00