LAMMPS (1 Oct 2006) # 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 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) 1 by 1 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 temperature new mobile full 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 0.12031569 -3.0583679 0 -2.9556699 1.2700141 247.59077 14000 0.1167364 -3.0548463 0 -2.9552034 1.0859393 250.18904 15000 0.1167364 -3.0549235 0 -2.9552806 1.2995978 251.78491 16000 0.12471788 -3.052462 0 -2.9460064 1.6452635 249.66328 17000 0.12078161 -3.0356476 0 -2.9325519 1.9172373 248.00711 18000 0.11737985 -3.0294795 0 -2.9292874 1.9843046 254.0314 19000 0.12273219 -3.0164914 0 -2.9117307 1.9954937 251.85839 20000 0.12550051 -3.0011844 0 -2.8940608 1.779848 260.26132 21000 0.12036751 -2.9934276 0 -2.8906853 1.3693509 269.07657 22000 0.12307091 -3.0182302 0 -2.9131804 0.94154126 269.78997 23000 0.11949164 -3.0176126 0 -2.9156179 1.19816 265.98797 24000 0.1167364 -3.020151 0 -2.9205082 0.95639973 266.25197 25000 0.12252115 -3.0162117 0 -2.9116312 1.5771822 264.20779 26000 0.11367117 -3.0238072 0 -2.9267808 0.71311555 265.96581 27000 0.12007686 -3.0147427 0 -2.9122485 1.185271 266.21643 28000 0.11526199 -3.0019986 0 -2.9036143 1.2838023 267.44914 29000 0.12754217 -3.0122896 0 -2.9034233 1.3382791 269.93381 30000 0.12108464 -2.9981686 0 -2.8948142 1.0638866 269.70142 Loop time of 16.0381 on 1 procs for 30000 steps with 420 atoms Pair time (%) = 12.7017 (79.1969) Neigh time (%) = 0.325385 (2.02882) Comm time (%) = 0.319287 (1.9908) Outpt time (%) = 0.343728 (2.14319) Other time (%) = 2.34803 (14.6403) Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 111 ave 111 max 111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3647 Ave neighs/atom = 8.68333 Neighbor list builds = 621 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 0.12108464 -2.9981686 0 -2.8948142 1.0650921 269.39617 31000 0.10657868 -3.0036168 0 -2.9126443 -0.0032557036 272.44965 32000 0.1167364 -3.0371073 0 -2.9374644 -0.35201197 275.67834 33000 0.11914647 -3.0500345 0 -2.9483345 0.061830594 274.41844 34000 0.11331538 -3.062714 0 -2.9659912 -0.45332011 275.96007 35000 0.11038437 -3.0765417 0 -2.9823208 -0.36244079 275.11931 36000 0.11892267 -3.0721585 0 -2.9706495 -0.29991556 275.37903 37000 0.11275568 -3.0668928 0 -2.9706478 -0.48726288 275.34035 38000 0.1208952 -3.0738053 0 -2.9706126 -0.29578963 278.34451 39000 0.10944817 -3.0773595 0 -2.9839377 -0.37875952 274.00319 40000 0.11332842 -3.080676 0 -2.9839421 -0.45568111 275.74499 41000 0.12031253 -3.0762241 0 -2.9735288 -0.21242519 276.03968 42000 0.12031396 -3.0762248 0 -2.9735282 -0.34222153 274.86604 43000 0.11012454 -3.0675234 0 -2.9735242 -0.38191996 274.79485 44000 0.11896309 -3.0750688 0 -2.9735254 -0.39778513 275.34531 45000 0.11416813 -3.070974 0 -2.9735234 -0.43325648 275.80725 46000 0.11899053 -3.0750933 0 -2.9735264 -0.35449325 275.10793 47000 0.11629126 -3.0727892 0 -2.9735263 -0.30843482 274.0454 48000 0.1167364 -3.0847916 0 -2.9851487 -0.50651671 275.70527 49000 0.11521427 -3.0729187 0 -2.9745751 -0.22466242 275.84873 50000 0.11128506 -3.0695232 0 -2.9745335 -0.24912645 275.25969 51000 0.11019914 -3.0694308 0 -2.975368 -0.31599349 275.27739 52000 0.11953699 -3.0773655 0 -2.9753322 -0.26602137 275.2982 53000 0.11403111 -3.0727022 0 -2.9753685 -0.51238084 276.07268 54000 0.11607222 -3.0744423 0 -2.9753664 -0.44949735 276.40633 55000 0.1169534 -3.0751976 0 -2.9753695 -0.25155291 275.66943 56000 0.11200164 -3.0709683 0 -2.9753669 -0.49059346 275.98698 57000 0.11837073 -3.0764076 0 -2.9753698 -0.36710375 274.96496 58000 0.11241958 -3.0713261 0 -2.9753679 -0.35883352 273.98621 59000 0.11701473 -3.0752489 0 -2.9753684 -0.37410362 275.64889 60000 0.11038413 -3.0695887 0 -2.975368 -0.17138902 275.08559 Loop time of 15.4958 on 1 procs for 30000 steps with 420 atoms Pair time (%) = 12.5699 (81.1182) Neigh time (%) = 0.328618 (2.12069) Comm time (%) = 0.33072 (2.13426) Outpt time (%) = 0.25356 (1.63632) Other time (%) = 2.01299 (12.9906) 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: 3560 ave 3560 max 3560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3560 Ave neighs/atom = 8.47619 Neighbor list builds = 635 Dangerous builds = 0