LAMMPS (12 Feb 2007) # 2d indenter simulation 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 box = (0 0 -0.283174) to (22.6539 19.6189 0.283174) 2 by 2 by 1 processor grid create_atoms 1 Created 420 atoms mass 1 1.0 mass 2 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 lower atom 2 60 settings made # initial velocities compute new mobile temp velocity mobile create 0.2 482748 temp new fix 1 all nve fix 2 lower setforce 0.0 0.0 0.0 fix 3 all temp/rescale 100 0.1 0.1 0.01 1.0 # indenter fix 4 all indent 1000.0 sphere 10 13 0 5.0 vel 0.0 -0.02 0.0 fix 5 all enforce2d # Run with indenter timestep 0.003 thermo 1000 thermo_modify temp new dump 1 all atom 250 dump.indent run 30000 Memory usage per processor = 1.44615 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0.2 -3.1727576 0 -3.0020433 -1.6911656 251.71282 1000 0.11576832 -3.0966334 0 -2.9978168 -0.24095347 250.17681 2000 0.11528823 -3.0962223 0 -2.9978155 -0.45030047 250.45856 3000 0.11379051 -3.0840496 0 -2.9869213 -0.5022142 251.7439 4000 0.11595816 -3.085882 0 -2.9869034 -0.047829504 249.09265 5000 0.11272851 -3.0844605 0 -2.9882386 -0.57244294 252.48573 6000 0.12387775 -3.0900283 0 -2.9842898 0.0072734648 249.1402 7000 0.1113616 -3.0914902 0 -2.9964351 -0.12742916 250.29327 8000 0.1167364 -3.0879355 0 -2.9882926 0.20678001 250.17825 9000 0.11504768 -3.0918767 0 -2.9936753 0.35261539 249.40265 10000 0.11864876 -3.0776022 0 -2.976327 0.45724638 249.80407 11000 0.12749806 -3.0769801 0 -2.9681514 0.7106404 248.1776 12000 0.11068569 -3.0664256 0 -2.9719474 0.77940328 248.88714 13000 0.11341039 -3.0596733 0 -2.9628694 1.1566167 249.36303 14000 0.1176102 -3.058063 0 -2.9576743 1.2083863 249.05567 15000 0.12582683 -3.054119 0 -2.9467168 1.052489 254.01804 16000 0.11716129 -3.0359809 0 -2.9359753 1.1111189 259.94912 17000 0.11836208 -3.0276209 0 -2.9265904 1.0821166 257.9832 18000 0.12271609 -3.0171547 0 -2.9124077 1.511924 264.99507 19000 0.11746326 -3.0102961 0 -2.9100328 1.6305608 267.60875 20000 0.12091083 -2.996777 0 -2.893571 1.7996398 268.87085 21000 0.1263182 -2.9950013 0 -2.8871797 1.8539429 271.55393 22000 0.12425331 -2.9761891 0 -2.87013 1.5415686 276.54337 23000 0.11563313 -2.9874945 0 -2.8887934 1.2018805 279.40748 24000 0.11553831 -2.9945403 0 -2.8959201 1.5305748 278.38798 25000 0.11085112 -2.9896742 0 -2.8950548 1.8815906 275.87487 26000 0.12077848 -2.986181 0 -2.883088 1.9122673 275.91918 27000 0.12399848 -2.9814354 0 -2.8755938 1.9167983 278.64025 28000 0.12143106 -3.0225278 0 -2.9188777 0.56589243 290.55803 29000 0.11959029 -3.0121799 0 -2.9101011 0.49660855 295.49221 30000 0.11931566 -3.0215043 0 -2.9196598 0.83146141 294.35452 Loop time of 7.1529 on 4 procs for 30000 steps with 420 atoms Pair time (%) = 1.4201 (19.8535) Neigh time (%) = 0.0487321 (0.681291) Comm time (%) = 4.28154 (59.8574) Outpt time (%) = 0.109681 (1.53338) Other time (%) = 1.29285 (18.0744) Nlocal: 105 ave 125 max 79 min Histogram: 1 0 0 1 0 0 0 0 0 2 Nghost: 92.75 ave 104 max 77 min Histogram: 1 0 0 0 1 0 0 0 0 2 Neighs: 901 ave 1133 max 620 min Histogram: 1 0 1 0 0 0 0 0 0 2 Total # of neighbors = 3604 Ave neighs/atom = 8.58095 Neighbor list builds = 622 Dangerous builds = 0 # Run without indenter unfix 4 run 30000 Memory usage per processor = 1.4468 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 0.11931566 -3.0215043 0 -2.9196598 0.83281489 293.87614 31000 0.1167364 -3.0429651 0 -2.9433222 -0.36091255 293.88145 32000 0.12641731 -3.0639714 0 -2.9560652 -0.46898184 290.09909 33000 0.10706313 -3.0741804 0 -2.9827944 0.00022078579 285.15883 34000 0.11367315 -3.0688054 0 -2.9717772 -0.76240201 289.87707 35000 0.10655807 -3.0627342 0 -2.9717793 -0.26051048 288.22641 36000 0.11703008 -3.0716705 0 -2.971777 -0.1853764 285.83663 37000 0.11221734 -3.0675632 0 -2.9717776 -0.73386022 290.12632 38000 0.11874224 -3.0731334 0 -2.9717784 -0.12687563 285.36376 39000 0.1189778 -3.0733361 0 -2.9717801 -0.25499323 287.084 40000 0.11898338 -3.0620885 0 -2.9605277 -0.62541843 288.73621 41000 0.1167364 -3.0735602 0 -2.9739173 -0.11692923 283.98124 42000 0.11266172 -3.0700831 0 -2.9739183 -0.39632943 286.59658 43000 0.11902827 -3.0755188 0 -2.9739196 -0.57312115 287.53858 44000 0.12554232 -3.0810812 0 -2.9739219 -0.070954433 286.20995 45000 0.11075688 -3.0684563 0 -2.9739174 -0.55071995 288.55119 46000 0.12586051 -3.0707391 0 -2.9633081 -0.48923571 289.30041 47000 0.11671697 -3.0736442 0 -2.9740179 -0.12378289 285.31819 48000 0.10853944 -3.0666634 0 -2.9740172 -0.57661015 289.17231 49000 0.1167364 -3.0679033 0 -2.9682604 -0.28913991 286.84813 50000 0.10777198 -3.0602483 0 -2.9682572 -0.2607135 286.76228 51000 0.10971818 -3.0619099 0 -2.9682576 -0.50602899 289.54807 52000 0.12283301 -3.0731069 0 -2.9682602 -0.17101974 286.39074 53000 0.11323492 -3.0762744 0 -2.9796203 -0.39853784 289.81061 54000 0.12076965 -3.0709553 0 -2.9678698 -0.3939254 288.24037 55000 0.12319168 -3.0730238 0 -2.9678709 -0.17986864 284.15611 56000 0.12040501 -3.0706451 0 -2.9678708 -0.34825544 286.68764 57000 0.12192823 -3.0719452 0 -2.9678707 -0.42539274 287.8374 58000 0.11878678 -3.0692629 0 -2.9678699 -0.24575165 286.73167 59000 0.11418711 -3.0653342 0 -2.9678674 -0.51388179 287.99512 60000 0.11462897 -3.0657114 0 -2.9678673 -0.4538483 288.11403 Loop time of 7.11751 on 4 procs for 30000 steps with 420 atoms Pair time (%) = 1.39714 (19.6297) Neigh time (%) = 0.0485521 (0.68215) Comm time (%) = 4.35769 (61.2249) Outpt time (%) = 0.111284 (1.56352) Other time (%) = 1.20284 (16.8997) Nlocal: 105 ave 122 max 82 min Histogram: 1 0 0 0 1 0 0 0 0 2 Nghost: 92 ave 101 max 82 min Histogram: 1 0 1 0 0 0 0 0 1 1 Neighs: 888.5 ave 1097 max 643 min Histogram: 1 0 1 0 0 0 0 0 0 2 Total # of neighbors = 3554 Ave neighs/atom = 8.4619 Neighbor list builds = 630 Dangerous builds = 0