LAMMPS (22 June 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) 1 by 1 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 = 1.45035 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0.2 -3.1727576 0 -3.0020433 -1.6911656 251.71282 1000 0.11979027 -3.0878285 0 -2.9855789 -0.043690155 249.58001 2000 0.12095292 -3.0888211 0 -2.9855791 -0.46999358 251.6098 3000 0.1167364 -3.0841547 0 -2.9845118 -0.41054969 250.8041 4000 0.12249143 -3.1004175 0 -2.9958623 -0.060853986 248.47717 5000 0.10957873 -3.0886367 0 -2.9951034 -0.57642649 251.31708 6000 0.12346008 -3.0985964 0 -2.9932144 -0.072968634 250.46216 7000 0.10994736 -3.0850721 0 -2.9912241 -0.20324168 251.37979 8000 0.11557891 -3.086042 0 -2.9873871 0.22717975 249.49714 9000 0.12016755 -3.084536 0 -2.9819645 0.33218396 248.89256 10000 0.12659552 -3.0852403 0 -2.977182 0.40666454 249.67836 11000 0.12524777 -3.0736607 0 -2.9667528 0.77561215 248.69926 12000 0.11844672 -3.0571177 0 -2.9560149 0.77334207 249.761 13000 0.12031568 -3.0583679 0 -2.9556699 1.2700141 247.59077 14000 0.1167364 -3.0548463 0 -2.9552034 1.0859392 250.18904 15000 0.1167364 -3.0549235 0 -2.9552806 1.2995977 251.78491 16000 0.12471796 -3.0524621 0 -2.9460064 1.6452633 249.66328 17000 0.12078141 -3.0356474 0 -2.9325519 1.9172375 248.00713 18000 0.11737951 -3.0294793 0 -2.9292875 1.984307 254.03132 19000 0.12273273 -3.016492 0 -2.9117309 1.9954892 251.8583 20000 0.12551089 -3.0011944 0 -2.8940619 1.7797455 260.26155 21000 0.12037224 -2.9934253 0 -2.890679 1.3694744 269.07586 22000 0.12174807 -3.0193123 0 -2.9153916 0.94134986 270.00347 23000 0.12706029 -3.0244275 0 -2.9159725 1.1867392 266.05204 24000 0.11467621 -3.0095158 0 -2.9116314 0.73011254 267.48776 25000 0.11535618 -3.0158848 0 -2.91742 1.2611256 266.59514 26000 0.10710521 -3.0133947 0 -2.9219727 0.67441358 268.32045 27000 0.12422208 -3.0164988 0 -2.9104663 1.1543726 268.18532 28000 0.11139527 -3.0072089 0 -2.9121251 1.4607146 265.23157 29000 0.1167364 -3.0085086 0 -2.9088658 1.6594744 265.37526 30000 0.11102647 -3.0064551 0 -2.9116861 1.3943384 268.60718 Loop time of 14.1353 on 1 procs for 30000 steps with 420 atoms Pair time (%) = 10.7241 (75.8675) Neigh time (%) = 0.304084 (2.15125) Comm time (%) = 0.321909 (2.27735) Outpt time (%) = 0.401015 (2.83699) Other time (%) = 2.38419 (16.867) Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 109 ave 109 max 109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3655 ave 3655 max 3655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3655 Ave neighs/atom = 8.70238 Neighbor list builds = 616 Dangerous builds = 0 # Run without indenter unfix 4 run 30000 Memory usage per processor = 1.45035 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 0.11102647 -3.0064551 0 -2.9116861 1.3929673 268.87157 31000 0.12620212 -3.0510755 0 -2.943353 -0.18214813 273.9697 32000 0.11450566 -3.0412855 0 -2.9435467 -0.36947207 273.74363 33000 0.11300395 -3.0666261 0 -2.9701691 -0.36891232 262.29844 34000 0.11360641 -3.0910465 0 -2.9940753 -0.2930611 263.47461 35000 0.11792208 -3.0826962 0 -2.9820413 -0.53020156 264.92677 36000 0.1167364 -3.0791913 0 -2.9795484 -0.28901516 264.42654 37000 0.11195363 -3.075108 0 -2.9795476 -0.35271906 264.6512 38000 0.11608571 -3.0786363 0 -2.9795489 -0.5028598 264.60065 39000 0.1177969 -3.0800557 0 -2.9795076 -0.32434056 263.66269 40000 0.11466668 -3.0774252 0 -2.979549 -0.40950185 263.65927 41000 0.11118976 -3.0744545 0 -2.9795461 -0.58454381 264.39108 42000 0.11460312 -3.0773684 0 -2.9795464 -0.20755902 262.35795 43000 0.11677527 -3.0792261 0 -2.97955 -0.49949012 264.53893 44000 0.11158159 -3.0747894 0 -2.9795466 -0.37452501 263.88851 45000 0.12176422 -3.0834855 0 -2.979551 -0.16070447 262.66164 46000 0.11682005 -3.0792615 0 -2.9795472 -0.63716759 266.07809 47000 0.11262188 -3.0756805 0 -2.9795497 -0.15500292 263.19673 48000 0.12119234 -3.0829975 0 -2.9795512 -0.39672723 263.37224 49000 0.11784014 -3.0801322 0 -2.9795473 -0.42268487 265.07121 50000 0.11675902 -3.0792108 0 -2.9795486 -0.1111771 261.69863 51000 0.11170649 -3.0748959 0 -2.9795465 -0.46340258 263.55401 52000 0.12175858 -3.0834809 0 -2.9795513 -0.48539416 263.47789 53000 0.12074224 -3.0964747 0 -2.9934126 -0.4846085 262.58631 54000 0.11099551 -3.0767379 0 -2.9819953 -0.39099317 263.38816 55000 0.11519489 -3.0803219 0 -2.9819948 -0.38576064 263.5242 56000 0.11716036 -3.0820002 0 -2.9819954 -0.26199121 262.69272 57000 0.10872156 -3.0792099 0 -2.9864083 -0.49564243 267.348 58000 0.12397214 -3.0923068 0 -2.9864877 -0.37680531 262.14403 59000 0.11456625 -3.0842744 0 -2.9864839 -0.30718293 263.3254 60000 0.11413467 -3.0839074 0 -2.9864853 -0.54302442 263.54231 Loop time of 13.6011 on 1 procs for 30000 steps with 420 atoms Pair time (%) = 10.6377 (78.2117) Neigh time (%) = 0.311073 (2.28711) Comm time (%) = 0.330723 (2.43159) Outpt time (%) = 0.267656 (1.9679) Other time (%) = 2.054 (15.1017) Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 101 ave 101 max 101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3570 ave 3570 max 3570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3570 Ave neighs/atom = 8.5 Neighbor list builds = 630 Dangerous builds = 0