LAMMPS (5 Oct 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 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 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 group lower type 2 60 settings made for type # 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 = 1.3325 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0.2 -3.1727576 0 -3.0020433 -1.4366826 444.44898 1000 0.11576832 -3.0966334 0 -2.9978168 -0.2046953 441.73683 2000 0.11528823 -3.0962223 0 -2.9978155 -0.38254021 442.23432 3000 0.11379051 -3.0840496 0 -2.9869213 -0.42664207 444.50384 4000 0.11595816 -3.085882 0 -2.9869034 -0.040632221 439.82253 5000 0.11272851 -3.0844605 0 -2.9882386 -0.48630294 445.8137 6000 0.12387775 -3.0900283 0 -2.9842898 0.0061789692 439.90649 7000 0.1113616 -3.0914902 0 -2.9964351 -0.10825389 441.94247 8000 0.1167364 -3.0879355 0 -2.9882926 0.17566419 441.73938 9000 0.11504768 -3.0918767 0 -2.9936753 0.29955458 440.3699 10000 0.11864876 -3.0776022 0 -2.976327 0.38844091 441.0787 11000 0.12749806 -3.0769801 0 -2.9681514 0.60370474 438.20684 12000 0.11068569 -3.0664256 0 -2.9719474 0.66212034 439.45966 13000 0.11341038 -3.0596733 0 -2.9628694 0.98257147 440.29995 14000 0.1176102 -3.058063 0 -2.9576743 1.0265509 439.75724 15000 0.12582685 -3.054119 0 -2.9467168 0.89411243 448.51929 16000 0.11716115 -3.0359807 0 -2.9359753 0.94392052 458.9918 17000 0.1183619 -3.0276207 0 -2.9265904 0.91928551 455.52056 18000 0.12271609 -3.017155 0 -2.9124081 1.2843751 467.90439 19000 0.11746036 -3.0102895 0 -2.9100287 1.3852631 472.51702 20000 0.12089249 -2.9967314 0 -2.893541 1.5300149 474.35237 21000 0.12575365 -2.9947646 0 -2.8874248 1.5751315 479.52718 22000 0.1167364 -2.9837589 0 -2.884116 1.2716662 486.91315 23000 0.12415934 -3.0113215 0 -2.9053426 1.0113981 485.76489 24000 0.12324594 -3.0224444 0 -2.9172451 1.1058302 484.29936 25000 0.12325265 -3.0115298 0 -2.9063249 0.95737324 492.3559 26000 0.1209802 -3.0094161 0 -2.9061509 0.72298537 503.98811 27000 0.12584652 -3.0019729 0 -2.8945539 1.1273224 494.9013 28000 0.1167364 -2.9910191 0 -2.8913762 1.2902722 496.61985 29000 0.1167364 -3.0029616 0 -2.9033188 0.89371934 502.82784 30000 0.1212253 -3.0101062 0 -2.9066317 0.66514457 508.68846 Loop time of 11.5024 on 4 procs for 30000 steps with 420 atoms Pair time (%) = 1.02594 (8.91932) Neigh time (%) = 0.028943 (0.251626) Comm time (%) = 8.13088 (70.6885) Outpt time (%) = 0.108844 (0.94627) Other time (%) = 2.2078 (19.1943) Nlocal: 105 ave 123 max 86 min Histogram: 1 1 0 0 0 0 0 0 0 2 Nghost: 95.75 ave 103 max 88 min Histogram: 1 1 0 0 0 0 0 0 0 2 Neighs: 905.25 ave 1127 max 678 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 3621 Ave neighs/atom = 8.62143 Neighbor list builds = 622 Dangerous builds = 0 # Run without indenter unfix 4 run 30000 Memory usage per processor = 1.33309 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 0.1212253 -3.0101062 0 -2.9066317 0.66472805 509.0072 31000 0.10753955 -3.0244479 0 -2.9326552 0.014150137 507.50974 32000 0.11147629 -3.0158355 0 -2.9206825 -0.28843033 519.21836 33000 0.11978091 -3.0365035 0 -2.9342619 -0.068567574 508.39504 34000 0.12177378 -3.0706615 0 -2.9667189 -0.21120889 505.55013 35000 0.12309818 -3.0718302 0 -2.9667571 -0.38249432 511.72908 36000 0.10844583 -3.0593175 0 -2.9667512 -0.2638784 503.54833 37000 0.11777916 -3.0777872 0 -2.9772543 -0.21323143 506.08932 38000 0.11033046 -3.0714259 0 -2.977251 -0.39909252 507.81232 39000 0.11215445 -3.0729827 0 -2.9772508 -0.23485622 509.16831 40000 0.11255907 -3.0733302 0 -2.977253 -0.2578202 504.01334 41000 0.11432059 -3.0748349 0 -2.9772541 -0.45901053 510.3073 42000 0.11170702 -3.0726007 0 -2.9772508 -0.15551038 504.69646 43000 0.11223315 -3.0730128 0 -2.9772138 -0.26797241 510.09817 44000 0.11243348 -3.0732228 0 -2.9772528 -0.38149257 508.55354 45000 0.1131438 -3.0738274 0 -2.9772511 -0.13310154 504.34955 46000 0.10933879 -3.0705795 0 -2.977251 -0.35927728 506.78452 47000 0.11758866 -3.0776231 0 -2.9772528 -0.27765047 506.95034 48000 0.11761342 -3.0776456 0 -2.9772542 -0.21700914 503.52997 49000 0.11471014 -3.0751668 0 -2.9772535 -0.44906884 508.46902 50000 0.11788451 -3.0778781 0 -2.9772553 -0.11247392 504.06984 51000 0.11837104 -3.0782917 0 -2.9772536 -0.27620472 505.52699 52000 0.10745291 -3.0689667 0 -2.9772479 -0.31961002 506.98322 53000 0.11244133 -3.0732297 0 -2.977253 -0.12156293 504.93407 54000 0.11314629 -3.0738292 0 -2.9772508 -0.4429982 506.82187 55000 0.11648474 -3.0766799 0 -2.9772519 -0.316804 507.16995 56000 0.12597906 -3.0847878 0 -2.9772557 -0.27802324 507.19137 57000 0.11827315 -3.0671955 0 -2.9662409 -0.32983726 508.50022 58000 0.12508397 -3.0730087 0 -2.9662406 -0.24866953 505.02704 59000 0.12079689 -3.0693502 0 -2.9662414 -0.23782258 505.35377 60000 0.1183543 -3.0672642 0 -2.9662403 -0.39709624 507.80337 Loop time of 11.2911 on 4 procs for 30000 steps with 420 atoms Pair time (%) = 1.01793 (9.0153) Neigh time (%) = 0.0287947 (0.255022) Comm time (%) = 8.15907 (72.2612) Outpt time (%) = 0.108452 (0.960512) Other time (%) = 1.97684 (17.508) Nlocal: 105 ave 121 max 84 min Histogram: 1 0 0 1 0 0 0 0 0 2 Nghost: 94.75 ave 104 max 87 min Histogram: 2 0 0 0 0 0 0 1 0 1 Neighs: 889.75 ave 1087 max 662 min Histogram: 1 1 0 0 0 0 0 0 0 2 Total # of neighbors = 3559 Ave neighs/atom = 8.47381 Neighbor list builds = 632 Dangerous builds = 0