LAMMPS (18 Feb 2013) # 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) 1 by 1 by 1 MPI 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 # run with indenter timestep 0.003 variable k equal 1000.0/xlat variable y equal "13.0*ylat - step*dt*0.02*ylat" fix 4 all indent $k sphere 10 v_y 0 5.0 fix 4 all indent 882.84928691481343321 sphere 10 v_y 0 5.0 fix 5 all enforce2d thermo 1000 thermo_modify temp new WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436) #dump 1 all atom 250 dump.indent #dump 1 all image 1000 image.*.jpg type type # zoom 1.6 adiam 1.5 #dump_modify 1 pad 5 run 30000 Memory usage per processor = 2.05951 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0.2 -3.1727576 0 -3.0018052 -1.436185 444.53333 1000 0.11974254 -3.0876892 0 -2.9853378 -0.037059247 440.78771 2000 0.12086797 -3.0886512 0 -2.9853378 -0.39883289 444.3556 3000 0.11671309 -3.0840074 0 -2.9842455 -0.34859991 442.95428 4000 0.12339115 -3.1000529 0 -2.9945828 -0.049696765 438.99297 5000 0.10860594 -3.0866045 0 -2.9937722 -0.47973882 443.99855 6000 0.11839788 -3.0929689 0 -2.9917669 -0.033454196 442.70339 7000 0.12194527 -3.0835584 0 -2.9793242 -0.13981611 443.36261 8000 0.11671309 -3.0862884 0 -2.9865265 0.073952568 441.71327 9000 0.12449823 -3.0880806 0 -2.9816643 0.28647997 439.28167 10000 0.12475263 -3.0830722 0 -2.9764384 0.38101457 440.50309 11000 0.11198118 -3.0743549 0 -2.9786377 0.67583952 438.50252 12000 0.10823034 -3.0621355 0 -2.9696244 0.66485024 441.13781 13000 0.1194298 -3.0579575 0 -2.9558734 1.0884087 437.72805 14000 0.12310403 -3.051382 0 -2.9461573 0.87077702 445.54011 15000 0.11148462 -3.0402208 0 -2.944928 1.0040645 451.90788 16000 0.12322336 -3.041552 0 -2.9362254 0.75818852 456.90372 17000 0.12311109 -3.030034 0 -2.9248033 1.0483105 452.91666 18000 0.12062529 -3.0261654 0 -2.9230595 1.3983601 451.71885 19000 0.11959344 -3.0143076 0 -2.9120837 1.3960449 457.9261 20000 0.12233862 -3.0015922 0 -2.8970218 1.1237129 470.124 21000 0.12097317 -3.0284929 0 -2.9250896 0.76635797 472.92527 22000 0.11569678 -3.0270581 0 -2.9281649 0.5809488 474.70546 23000 0.1108732 -3.0266318 0 -2.9318616 0.98885909 471.32905 24000 0.12620366 -3.0324956 0 -2.9246215 1.0953962 467.09873 25000 0.12180898 -3.0158998 0 -2.9117821 1.0327326 468.77165 26000 0.11188975 -3.0111933 0 -2.9155542 1.0566079 475.00383 27000 0.11592811 -3.0033529 0 -2.9042619 1.0702439 475.46225 28000 0.12257955 -2.9963958 0 -2.8916195 1.3711735 474.37327 29000 0.11235575 -2.9779653 0 -2.8819279 1.5993236 472.45721 30000 0.11564816 -2.9764576 0 -2.877606 1.7153154 475.9608 Loop time of 2.3314 on 1 procs for 30000 steps with 420 atoms Pair time (%) = 1.73976 (74.6228) Neigh time (%) = 0.0687068 (2.94702) Comm time (%) = 0.0318851 (1.36764) Outpt time (%) = 0.000296593 (0.0127217) Other time (%) = 0.490756 (21.0498) Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 110 ave 110 max 110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3729 ave 3729 max 3729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3729 Ave neighs/atom = 8.87857 Neighbor list builds = 619 Dangerous builds = 0 # run without indenter unfix 4 run 30000 Memory usage per processor = 2.05959 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 0.11564816 -2.9764576 0 -2.877606 1.7186102 475.04831 31000 0.11109883 -3.0337933 0 -2.9388303 -0.62530288 488.2277 32000 0.1188179 -3.0275826 0 -2.9260216 -0.66828105 485.94533 33000 0.11802002 -3.0512943 0 -2.9504153 0.25566016 476.02668 34000 0.10576299 -3.0406973 0 -2.9502951 -0.52852395 476.92361 35000 0.11793262 -3.0680565 0 -2.9672522 -0.4355881 468.95111 36000 0.12287931 -3.0867004 0 -2.9816678 0.062228809 461.41252 37000 0.11137578 -3.0739118 0 -2.978712 -0.71966265 470.33395 38000 0.11463317 -3.0653157 0 -2.9673316 -0.26573651 468.14603 39000 0.11376942 -3.0832959 0 -2.9860501 -0.015297443 460.99165 40000 0.11547074 -3.0745917 0 -2.9758917 -0.65392557 471.44699 41000 0.12353792 -3.0814892 0 -2.9758937 -0.2846897 464.57095 42000 0.11025924 -3.0833464 0 -2.989101 -0.092947795 462.24163 43000 0.11612511 -3.0669276 0 -2.9676682 -0.57569445 468.19807 44000 0.12120248 -3.0818096 0 -2.9782103 0.005877698 462.28926 45000 0.11846418 -3.0794698 0 -2.9782112 -0.27859792 465.42685 46000 0.11315369 -3.0749275 0 -2.978208 -0.65492669 469.71888 47000 0.11170116 -3.073688 0 -2.9782101 0.069117813 463.8082 48000 0.11853841 -3.0795346 0 -2.9782125 -0.64585424 467.42305 49000 0.10976733 -3.0727734 0 -2.9789485 -0.34654008 466.39102 50000 0.11671309 -3.0787137 0 -2.9789518 -0.10105418 462.8133 51000 0.10907083 -3.0715934 0 -2.9783638 -0.5708327 467.88839 52000 0.12514884 -3.0753206 0 -2.9683482 -0.20691236 464.84118 53000 0.12024322 -3.0851757 0 -2.9823964 -0.17603398 462.1454 54000 0.1194586 -3.0713797 0 -2.9692711 -0.44966799 466.03415 55000 0.12751859 -3.0782662 0 -2.9692682 -0.30626509 464.20394 56000 0.11163288 -3.0776391 0 -2.9822196 -0.27414403 466.07964 57000 0.12313114 -3.0705777 0 -2.9653298 -0.51276983 469.08858 58000 0.12589682 -3.084674 0 -2.9770622 -0.28711084 464.73702 59000 0.10936357 -3.0705365 0 -2.9770567 -0.33561843 464.63316 60000 0.12149574 -3.0809095 0 -2.9770596 -0.3776745 465.8276 Loop time of 2.10947 on 1 procs for 30000 steps with 420 atoms Pair time (%) = 1.71534 (81.3161) Neigh time (%) = 0.0708265 (3.35755) Comm time (%) = 0.0313859 (1.48786) Outpt time (%) = 0.00027895 (0.0132237) Other time (%) = 0.291641 (13.8253) 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: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3569 Ave neighs/atom = 8.49762 Neighbor list builds = 641 Dangerous builds = 0