Loading examples/rigid/in.rigid-atomfile→examples/rigid/in.rigid.atomfile +0 −0 File moved. View file examples/rigid/in.rigid-atomvar→examples/rigid/in.rigid.atomvar +0 −0 File moved. View file examples/rigid/in.rigid.nve 0 → 100644 +81 −0 Original line number Diff line number Diff line # Simple rigid body system units lj atom_style atomic pair_style lj/cut 2.5 read_data data.rigid velocity all create 100.0 4928459 # unconnected bodies group clump1 id <> 1 9 group clump2 id <> 10 18 group clump3 id <> 19 27 group clump4 id <> 28 36 group clump5 id <> 37 45 group clump6 id <> 46 54 group clump7 id <> 55 63 group clump8 id <> 64 72 group clump9 id <> 73 81 fix 1 all rigid/nve group 9 clump1 clump2 clump3 clump4 clump5 & clump6 clump7 clump8 clump9 # 1 chain of connected bodies #group clump1 id <> 1 9 #group clump2 id <> 9 18 #group clump3 id <> 18 27 #group clump4 id <> 27 36 #group clump5 id <> 36 45 #group clump6 id <> 45 54 #group clump7 id <> 54 63 #group clump8 id <> 63 72 #group clump9 id <> 72 81 #fix 1 all poems group clump1 clump2 clump3 clump4 clump5 & # clump6 clump7 clump8 clump9 # 2 chains of connected bodies #group clump1 id <> 1 9 #group clump2 id <> 9 18 #group clump3 id <> 18 27 #group clump4 id <> 27 36 #group clump5 id <> 37 45 #group clump6 id <> 45 54 #group clump7 id <> 54 63 #group clump8 id <> 63 72 #group clump9 id <> 72 81 #fix 1 all poems group clump1 clump2 clump3 clump4 #fix 2 all poems group clump5 clump6 clump7 clump8 clump9 neigh_modify exclude group clump1 clump1 neigh_modify exclude group clump2 clump2 neigh_modify exclude group clump3 clump3 neigh_modify exclude group clump4 clump4 neigh_modify exclude group clump5 clump5 neigh_modify exclude group clump6 clump6 neigh_modify exclude group clump7 clump7 neigh_modify exclude group clump8 clump8 neigh_modify exclude group clump9 clump9 thermo 100 #dump 1 all atom 50 dump.rigid #dump 2 all image 100 image.*.jpg type type & # axes yes 0.8 0.02 view 60 -30 #dump_modify 2 pad 5 #dump 3 all movie 100 movie.mpg type type & # axes yes 0.8 0.02 view 60 -30 #dump_modify 3 pad 5 timestep 0.0001 thermo 50 run 10000 examples/rigid/in.rigid-property→examples/rigid/in.rigid.property +0 −0 File moved. View file examples/rigid/log.20Apr18.rigid.atomfile.g++.1 0 → 100644 +338 −0 Original line number Diff line number Diff line LAMMPS (20 Apr 2018) using 1 OpenMP thread(s) per MPI task # Simple rigid body system units lj atom_style atomic atom_modify map array pair_style lj/cut 2.5 read_data data.rigid orthogonal box = (-12 -12 -12) to (12 12 12) 1 by 1 by 1 MPI processor grid reading atoms ... 81 atoms velocity all create 100.0 4928459 # unconnected bodies group clump1 id <> 1 9 9 atoms in group clump1 group clump2 id <> 10 18 9 atoms in group clump2 group clump3 id <> 19 27 9 atoms in group clump3 group clump4 id <> 28 36 9 atoms in group clump4 group clump5 id <> 37 45 9 atoms in group clump5 group clump6 id <> 46 54 9 atoms in group clump6 group clump7 id <> 55 63 9 atoms in group clump7 group clump8 id <> 64 72 9 atoms in group clump8 group clump9 id <> 73 81 9 atoms in group clump9 variable bodies atomfile bodies.txt fix 1 all rigid custom v_bodies 9 rigid bodies with 81 atoms # 1 chain of connected bodies #group clump1 id <> 1 9 #group clump2 id <> 9 18 #group clump3 id <> 18 27 #group clump4 id <> 27 36 #group clump5 id <> 36 45 #group clump6 id <> 45 54 #group clump7 id <> 54 63 #group clump8 id <> 63 72 #group clump9 id <> 72 81 #fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 # 2 chains of connected bodies #group clump1 id <> 1 9 #group clump2 id <> 9 18 #group clump3 id <> 18 27 #group clump4 id <> 27 36 #group clump5 id <> 37 45 #group clump6 id <> 45 54 #group clump7 id <> 54 63 #group clump8 id <> 63 72 #group clump9 id <> 72 81 #fix 1 all poems group clump1 clump2 clump3 clump4 #fix 2 all poems group clump5 clump6 clump7 clump8 clump9 neigh_modify exclude group clump1 clump1 neigh_modify exclude group clump2 clump2 neigh_modify exclude group clump3 clump3 neigh_modify exclude group clump4 clump4 neigh_modify exclude group clump5 clump5 neigh_modify exclude group clump6 clump6 neigh_modify exclude group clump7 clump7 neigh_modify exclude group clump8 clump8 neigh_modify exclude group clump9 clump9 thermo 100 #dump 1 all atom 50 dump.rigid #dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 #dump_modify 2 pad 5 #dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 #dump_modify 3 pad 5 timestep 0.0001 thermo 50 run 10000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 binsize = 1.4, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 4.109 | 4.109 | 4.109 Mbytes Step Temp E_pair E_mol TotEng Press 0 115.29439 5235.9179 0 5272.2142 -2.7403788 50 14910.685 571.71558 0 5265.82 32.006171 100 16298.442 136.66184 0 5267.653 16.444229 150 16682.606 17.490511 0 5269.4219 14.900344 200 16733.929 1.372872 0 5269.4617 14.569267 250 16738.853 -0.15252816 0 5269.4864 14.496404 300 16738.588 -0.055171335 0 5269.5002 14.496025 350 16738.492 -0.017444677 0 5269.5077 14.496446 400 16738.464 -0.0060102023 0 5269.5104 14.496618 450 16738.455 -0.0012713351 0 5269.5124 14.496701 500 16738.455 -0.00081068621 0 5269.5128 14.496709 550 16738.455 -0.00083203497 0 5269.5129 14.496707 600 16738.455 -0.00058355356 0 5269.5131 14.496709 650 16738.455 -0.00047226704 0 5269.5131 14.496708 700 16738.455 0 0 5269.5136 14.496713 750 16738.455 0 0 5269.5136 14.49671 800 16738.455 0 0 5269.5137 14.496709 850 16738.455 0 0 5269.5137 14.49671 900 16738.456 0 0 5269.5138 14.496713 950 16738.462 -0.0035323872 0 5269.5122 14.496671 1000 16738.586 -0.051135144 0 5269.5036 14.496229 1050 16737.358 0.32995057 0 5269.4981 14.525763 1100 16737.892 0.16210246 0 5269.4984 14.531983 1150 16738.703 -0.089235095 0 5269.5025 14.509899 1200 16738.466 -0.0075446243 0 5269.5096 14.510615 1250 16738.456 0 0 5269.514 14.510704 1300 16738.457 0 0 5269.5141 14.510701 1350 16738.457 0 0 5269.5141 14.510699 1400 16738.457 -0.00044736511 0 5269.5138 14.510693 1450 16738.458 -0.0010971179 0 5269.5134 14.510687 1500 16738.458 -0.00057885428 0 5269.5139 14.510698 1550 16738.457 0 0 5269.5143 14.51071 1600 16738.457 0 0 5269.5144 14.510712 1650 16738.457 0 0 5269.5144 14.510712 1700 16738.458 0 0 5269.5144 14.51071 1750 16738.458 0 0 5269.5145 14.510708 1800 16738.458 0 0 5269.5145 14.510706 1850 16738.458 0 0 5269.5146 14.510705 1900 16738.458 0 0 5269.5146 14.510706 1950 16738.465 -0.0031733615 0 5269.5134 14.510659 2000 16738.491 -0.013255268 0 5269.5117 14.510532 2050 16738.556 -0.0365811 0 5269.5087 14.51029 2100 16738.633 -0.063209659 0 5269.5065 14.510219 2150 16738.607 -0.05601761 0 5269.5055 14.510231 2200 16738.557 -0.038423032 0 5269.5072 14.510404 2250 16738.515 -0.023709918 0 5269.5088 14.510539 2300 16738.489 -0.013249035 0 5269.5111 14.510621 2350 16738.468 -0.0045563719 0 5269.5131 14.510714 2400 16738.46 -0.00052194273 0 5269.5146 14.510771 2450 16738.464 -0.0023259756 0 5269.514 14.510746 2500 16738.468 -0.0051929186 0 5269.5127 14.510731 2550 16738.581 -0.044940117 0 5269.5085 14.510315 2600 16738.427 -7.9722839e-05 0 5269.5046 14.510657 2650 16733.017 1.705148 0 5269.5067 14.596295 2700 16738.761 -0.10614946 0 5269.5038 14.499584 2750 16733.973 1.4038179 0 5269.5064 14.598107 2800 16738.585 -0.046813448 0 5269.5076 14.511073 2850 16738.487 -0.012558719 0 5269.5111 14.510111 2900 16738.465 -0.0026252725 0 5269.514 14.510277 2950 16738.476 -0.0082220764 0 5269.512 14.510223 3000 16738.66 -0.071284779 0 5269.507 14.509758 3050 16715.332 7.2419351 0 5269.476 14.870305 3100 16653.226 26.818761 0 5269.5009 14.496764 3150 16739.351 -0.30690375 0 5269.4886 13.643904 3200 16733.238 1.6025328 0 5269.4737 12.016934 3250 16734.374 1.2554429 0 5269.4841 11.963561 3300 16732.156 1.9585967 0 5269.4893 12.234024 3350 16738.655 -0.079693236 0 5269.497 12.092757 3400 16738.543 -0.042215005 0 5269.4991 12.092809 3450 16738.591 -0.059327511 0 5269.4972 12.092536 3500 16738.759 -0.11761245 0 5269.4918 12.09203 3550 16713.405 7.846062 0 5269.4737 12.389816 3600 16734.939 1.0821936 0 5269.4891 12.173591 3650 16738.808 -0.13663194 0 5269.4882 12.027009 3700 16738.602 -0.070934367 0 5269.4889 12.025288 3750 16737.731 0.20706557 0 5269.4927 12.061948 3800 16738.578 -0.05582043 0 5269.4965 12.035665 3850 16738.471 -0.016307928 0 5269.5024 12.035302 3900 16738.449 -0.0058182199 0 5269.5059 12.035401 3950 16738.439 -0.0012027325 0 5269.5074 12.035461 4000 16738.436 -0.00020698452 0 5269.5075 12.035469 4050 16738.437 0 0 5269.5078 12.035454 4100 16738.437 0 0 5269.508 12.035435 4150 16738.438 0 0 5269.5081 12.035426 4200 16738.438 0 0 5269.5083 12.035432 4250 16738.439 0 0 5269.5085 12.035447 4300 16738.439 0 0 5269.5086 12.035463 4350 16738.44 0 0 5269.5087 12.035474 4400 16738.44 0 0 5269.5088 12.035478 4450 16738.44 0 0 5269.5089 12.035474 4500 16738.44 0 0 5269.509 12.035462 4550 16738.441 0 0 5269.5092 12.035449 4600 16738.441 0 0 5269.5093 12.035445 4650 16738.442 0 0 5269.5095 12.035451 4700 16738.442 0 0 5269.5096 12.03546 4750 16738.443 0 0 5269.5097 12.035465 4800 16738.443 0 0 5269.5098 12.035466 4850 16738.443 0 0 5269.51 12.035463 4900 16738.444 0 0 5269.5101 12.035456 4950 16738.444 0 0 5269.5102 12.035447 5000 16738.445 0 0 5269.5104 12.03544 5050 16738.445 0 0 5269.5105 12.035442 5100 16738.446 0 0 5269.5107 12.035455 5150 16738.446 0 0 5269.5108 12.03547 5200 16738.446 0 0 5269.5109 12.035479 5250 16738.447 0 0 5269.511 12.035479 5300 16738.447 0 0 5269.5111 12.03547 5350 16738.447 0 0 5269.5112 12.035454 5400 16738.448 0 0 5269.5113 12.035434 5450 16738.448 0 0 5269.5115 12.03542 5500 16738.449 0 0 5269.5117 12.035422 5550 16738.457 -0.0030919234 0 5269.5111 12.035383 5600 16738.51 -0.021618357 0 5269.5092 12.035106 5650 16738.622 -0.059214788 0 5269.507 12.035694 5700 16395.28 108.06942 0 5269.5463 24.369038 5750 16738.544 -0.033973429 0 5269.5077 12.011261 5800 16738.456 -0.0037013529 0 5269.5102 12.011675 5850 16738.451 0 0 5269.5123 12.011709 5900 16738.451 -0.00022115871 0 5269.5122 12.011687 5950 16738.452 -0.00024253349 0 5269.5124 12.011678 6000 16738.452 0 0 5269.5128 12.011688 6050 16738.453 0 0 5269.513 12.011702 6100 16738.453 0 0 5269.5131 12.011716 6150 16738.454 0 0 5269.5132 12.011725 6200 16738.454 0 0 5269.5133 12.011728 6250 16738.454 0 0 5269.5134 12.011723 6300 16738.455 0 0 5269.5135 12.011712 6350 16738.455 0 0 5269.5137 12.0117 6400 16738.456 0 0 5269.5138 12.011697 6450 16738.456 0 0 5269.514 12.011704 6500 16738.456 0 0 5269.5141 12.011714 6550 16738.457 0 0 5269.5142 12.011719 6600 16738.457 0 0 5269.5143 12.011718 6650 16738.458 0 0 5269.5144 12.011713 6700 16738.458 0 0 5269.5146 12.011705 6750 16738.459 0 0 5269.5147 12.011696 6800 16738.459 0 0 5269.5149 12.01169 6850 16738.46 0 0 5269.515 12.011695 6900 16738.46 0 0 5269.5152 12.01171 6950 16738.46 0 0 5269.5153 12.011726 7000 16738.461 0 0 5269.5154 12.011736 7050 16738.461 0 0 5269.5155 12.011737 7100 16738.461 0 0 5269.5155 12.011728 7150 16738.461 0 0 5269.5156 12.011712 7200 16738.462 0 0 5269.5158 12.011691 7250 16738.463 0 0 5269.516 12.011676 7300 16738.463 0 0 5269.5162 12.011677 7350 16738.464 0 0 5269.5164 12.011693 7400 16738.464 0 0 5269.5165 12.011713 7450 16738.465 0 0 5269.5166 12.011729 7500 16738.465 0 0 5269.5167 12.011736 7550 16738.465 0 0 5269.5168 12.011734 7600 16738.465 0 0 5269.5168 12.011722 7650 16738.466 0 0 5269.517 12.011704 7700 16738.466 0 0 5269.5171 12.011687 7750 16738.467 0 0 5269.5173 12.011681 7800 16738.467 0 0 5269.5175 12.011687 7850 16738.468 0 0 5269.5176 12.0117 7900 16738.468 0 0 5269.5178 12.011712 7950 16738.469 0 0 5269.5179 12.011721 8000 16738.469 0 0 5269.518 12.011724 8050 16738.469 0 0 5269.5181 12.01172 8100 16738.47 0 0 5269.5182 12.011709 8150 16738.47 0 0 5269.5183 12.0117 8200 16738.47 0 0 5269.5185 12.0117 8250 16738.471 0 0 5269.5186 12.011709 8300 16738.471 0 0 5269.5187 12.011719 8350 16738.472 0 0 5269.5189 12.011723 8400 16738.472 0 0 5269.519 12.01172 8450 16738.473 -0.00039690663 0 5269.5189 12.011706 8500 16738.481 -0.0034646802 0 5269.5182 12.011643 8550 16738.483 -0.0045307409 0 5269.5178 12.011621 8600 16738.474 -0.00076532813 0 5269.5189 12.011681 8650 16738.474 0 0 5269.5197 12.011699 8700 16738.475 0 0 5269.5199 12.011715 8750 16738.475 0 0 5269.52 12.011732 8800 16738.475 0 0 5269.52 12.011743 8850 16738.476 0 0 5269.5201 12.011744 8900 16738.476 0 0 5269.5202 12.011735 8950 16738.476 0 0 5269.5203 12.011719 9000 16738.477 0 0 5269.5205 12.011698 9050 16738.477 0 0 5269.5206 12.011683 9100 16738.478 0 0 5269.5208 12.011684 9150 16738.479 0 0 5269.521 12.011701 9200 16738.479 0 0 5269.5212 12.011722 9250 16738.479 0 0 5269.5213 12.011738 9300 16738.48 0 0 5269.5214 12.011746 9350 16738.48 0 0 5269.5214 12.011744 9400 16738.48 0 0 5269.5215 12.011732 9450 16738.48 0 0 5269.5216 12.011715 9500 16738.481 -0.00037652438 0 5269.5216 12.011692 9550 16738.493 -0.0053156162 0 5269.5203 12.011611 9600 16738.549 -0.026814371 0 5269.5163 12.011415 9650 16738.765 -0.10191523 0 5269.5092 12.011013 9700 16735.041 1.0589893 0 5269.4979 12.062708 9750 16738.013 0.13550102 0 5269.5101 11.407246 9800 16738.512 -0.011620328 0 5269.5201 11.394974 9850 16738.489 -0.00067270521 0 5269.5237 11.395098 9900 16738.489 -0.00024984561 0 5269.5242 11.395085 9950 16738.49 0 0 5269.5245 11.395076 10000 16738.49 0 0 5269.5246 11.395075 Loop time of 0.13941 on 1 procs for 10000 steps with 81 atoms Performance: 619755.656 tau/day, 71730.979 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010763 | 0.010763 | 0.010763 | 0.0 | 7.72 Neigh | 0.037528 | 0.037528 | 0.037528 | 0.0 | 26.92 Comm | 0.0093656 | 0.0093656 | 0.0093656 | 0.0 | 6.72 Output | 0.0024004 | 0.0024004 | 0.0024004 | 0.0 | 1.72 Modify | 0.073635 | 0.073635 | 0.073635 | 0.0 | 52.82 Other | | 0.005718 | | | 4.10 Nlocal: 81 ave 81 max 81 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 84 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 998 Dangerous builds = 997 Total wall time: 0:00:00 Loading
examples/rigid/in.rigid.nve 0 → 100644 +81 −0 Original line number Diff line number Diff line # Simple rigid body system units lj atom_style atomic pair_style lj/cut 2.5 read_data data.rigid velocity all create 100.0 4928459 # unconnected bodies group clump1 id <> 1 9 group clump2 id <> 10 18 group clump3 id <> 19 27 group clump4 id <> 28 36 group clump5 id <> 37 45 group clump6 id <> 46 54 group clump7 id <> 55 63 group clump8 id <> 64 72 group clump9 id <> 73 81 fix 1 all rigid/nve group 9 clump1 clump2 clump3 clump4 clump5 & clump6 clump7 clump8 clump9 # 1 chain of connected bodies #group clump1 id <> 1 9 #group clump2 id <> 9 18 #group clump3 id <> 18 27 #group clump4 id <> 27 36 #group clump5 id <> 36 45 #group clump6 id <> 45 54 #group clump7 id <> 54 63 #group clump8 id <> 63 72 #group clump9 id <> 72 81 #fix 1 all poems group clump1 clump2 clump3 clump4 clump5 & # clump6 clump7 clump8 clump9 # 2 chains of connected bodies #group clump1 id <> 1 9 #group clump2 id <> 9 18 #group clump3 id <> 18 27 #group clump4 id <> 27 36 #group clump5 id <> 37 45 #group clump6 id <> 45 54 #group clump7 id <> 54 63 #group clump8 id <> 63 72 #group clump9 id <> 72 81 #fix 1 all poems group clump1 clump2 clump3 clump4 #fix 2 all poems group clump5 clump6 clump7 clump8 clump9 neigh_modify exclude group clump1 clump1 neigh_modify exclude group clump2 clump2 neigh_modify exclude group clump3 clump3 neigh_modify exclude group clump4 clump4 neigh_modify exclude group clump5 clump5 neigh_modify exclude group clump6 clump6 neigh_modify exclude group clump7 clump7 neigh_modify exclude group clump8 clump8 neigh_modify exclude group clump9 clump9 thermo 100 #dump 1 all atom 50 dump.rigid #dump 2 all image 100 image.*.jpg type type & # axes yes 0.8 0.02 view 60 -30 #dump_modify 2 pad 5 #dump 3 all movie 100 movie.mpg type type & # axes yes 0.8 0.02 view 60 -30 #dump_modify 3 pad 5 timestep 0.0001 thermo 50 run 10000
examples/rigid/log.20Apr18.rigid.atomfile.g++.1 0 → 100644 +338 −0 Original line number Diff line number Diff line LAMMPS (20 Apr 2018) using 1 OpenMP thread(s) per MPI task # Simple rigid body system units lj atom_style atomic atom_modify map array pair_style lj/cut 2.5 read_data data.rigid orthogonal box = (-12 -12 -12) to (12 12 12) 1 by 1 by 1 MPI processor grid reading atoms ... 81 atoms velocity all create 100.0 4928459 # unconnected bodies group clump1 id <> 1 9 9 atoms in group clump1 group clump2 id <> 10 18 9 atoms in group clump2 group clump3 id <> 19 27 9 atoms in group clump3 group clump4 id <> 28 36 9 atoms in group clump4 group clump5 id <> 37 45 9 atoms in group clump5 group clump6 id <> 46 54 9 atoms in group clump6 group clump7 id <> 55 63 9 atoms in group clump7 group clump8 id <> 64 72 9 atoms in group clump8 group clump9 id <> 73 81 9 atoms in group clump9 variable bodies atomfile bodies.txt fix 1 all rigid custom v_bodies 9 rigid bodies with 81 atoms # 1 chain of connected bodies #group clump1 id <> 1 9 #group clump2 id <> 9 18 #group clump3 id <> 18 27 #group clump4 id <> 27 36 #group clump5 id <> 36 45 #group clump6 id <> 45 54 #group clump7 id <> 54 63 #group clump8 id <> 63 72 #group clump9 id <> 72 81 #fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 # 2 chains of connected bodies #group clump1 id <> 1 9 #group clump2 id <> 9 18 #group clump3 id <> 18 27 #group clump4 id <> 27 36 #group clump5 id <> 37 45 #group clump6 id <> 45 54 #group clump7 id <> 54 63 #group clump8 id <> 63 72 #group clump9 id <> 72 81 #fix 1 all poems group clump1 clump2 clump3 clump4 #fix 2 all poems group clump5 clump6 clump7 clump8 clump9 neigh_modify exclude group clump1 clump1 neigh_modify exclude group clump2 clump2 neigh_modify exclude group clump3 clump3 neigh_modify exclude group clump4 clump4 neigh_modify exclude group clump5 clump5 neigh_modify exclude group clump6 clump6 neigh_modify exclude group clump7 clump7 neigh_modify exclude group clump8 clump8 neigh_modify exclude group clump9 clump9 thermo 100 #dump 1 all atom 50 dump.rigid #dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 #dump_modify 2 pad 5 #dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 #dump_modify 3 pad 5 timestep 0.0001 thermo 50 run 10000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 binsize = 1.4, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 4.109 | 4.109 | 4.109 Mbytes Step Temp E_pair E_mol TotEng Press 0 115.29439 5235.9179 0 5272.2142 -2.7403788 50 14910.685 571.71558 0 5265.82 32.006171 100 16298.442 136.66184 0 5267.653 16.444229 150 16682.606 17.490511 0 5269.4219 14.900344 200 16733.929 1.372872 0 5269.4617 14.569267 250 16738.853 -0.15252816 0 5269.4864 14.496404 300 16738.588 -0.055171335 0 5269.5002 14.496025 350 16738.492 -0.017444677 0 5269.5077 14.496446 400 16738.464 -0.0060102023 0 5269.5104 14.496618 450 16738.455 -0.0012713351 0 5269.5124 14.496701 500 16738.455 -0.00081068621 0 5269.5128 14.496709 550 16738.455 -0.00083203497 0 5269.5129 14.496707 600 16738.455 -0.00058355356 0 5269.5131 14.496709 650 16738.455 -0.00047226704 0 5269.5131 14.496708 700 16738.455 0 0 5269.5136 14.496713 750 16738.455 0 0 5269.5136 14.49671 800 16738.455 0 0 5269.5137 14.496709 850 16738.455 0 0 5269.5137 14.49671 900 16738.456 0 0 5269.5138 14.496713 950 16738.462 -0.0035323872 0 5269.5122 14.496671 1000 16738.586 -0.051135144 0 5269.5036 14.496229 1050 16737.358 0.32995057 0 5269.4981 14.525763 1100 16737.892 0.16210246 0 5269.4984 14.531983 1150 16738.703 -0.089235095 0 5269.5025 14.509899 1200 16738.466 -0.0075446243 0 5269.5096 14.510615 1250 16738.456 0 0 5269.514 14.510704 1300 16738.457 0 0 5269.5141 14.510701 1350 16738.457 0 0 5269.5141 14.510699 1400 16738.457 -0.00044736511 0 5269.5138 14.510693 1450 16738.458 -0.0010971179 0 5269.5134 14.510687 1500 16738.458 -0.00057885428 0 5269.5139 14.510698 1550 16738.457 0 0 5269.5143 14.51071 1600 16738.457 0 0 5269.5144 14.510712 1650 16738.457 0 0 5269.5144 14.510712 1700 16738.458 0 0 5269.5144 14.51071 1750 16738.458 0 0 5269.5145 14.510708 1800 16738.458 0 0 5269.5145 14.510706 1850 16738.458 0 0 5269.5146 14.510705 1900 16738.458 0 0 5269.5146 14.510706 1950 16738.465 -0.0031733615 0 5269.5134 14.510659 2000 16738.491 -0.013255268 0 5269.5117 14.510532 2050 16738.556 -0.0365811 0 5269.5087 14.51029 2100 16738.633 -0.063209659 0 5269.5065 14.510219 2150 16738.607 -0.05601761 0 5269.5055 14.510231 2200 16738.557 -0.038423032 0 5269.5072 14.510404 2250 16738.515 -0.023709918 0 5269.5088 14.510539 2300 16738.489 -0.013249035 0 5269.5111 14.510621 2350 16738.468 -0.0045563719 0 5269.5131 14.510714 2400 16738.46 -0.00052194273 0 5269.5146 14.510771 2450 16738.464 -0.0023259756 0 5269.514 14.510746 2500 16738.468 -0.0051929186 0 5269.5127 14.510731 2550 16738.581 -0.044940117 0 5269.5085 14.510315 2600 16738.427 -7.9722839e-05 0 5269.5046 14.510657 2650 16733.017 1.705148 0 5269.5067 14.596295 2700 16738.761 -0.10614946 0 5269.5038 14.499584 2750 16733.973 1.4038179 0 5269.5064 14.598107 2800 16738.585 -0.046813448 0 5269.5076 14.511073 2850 16738.487 -0.012558719 0 5269.5111 14.510111 2900 16738.465 -0.0026252725 0 5269.514 14.510277 2950 16738.476 -0.0082220764 0 5269.512 14.510223 3000 16738.66 -0.071284779 0 5269.507 14.509758 3050 16715.332 7.2419351 0 5269.476 14.870305 3100 16653.226 26.818761 0 5269.5009 14.496764 3150 16739.351 -0.30690375 0 5269.4886 13.643904 3200 16733.238 1.6025328 0 5269.4737 12.016934 3250 16734.374 1.2554429 0 5269.4841 11.963561 3300 16732.156 1.9585967 0 5269.4893 12.234024 3350 16738.655 -0.079693236 0 5269.497 12.092757 3400 16738.543 -0.042215005 0 5269.4991 12.092809 3450 16738.591 -0.059327511 0 5269.4972 12.092536 3500 16738.759 -0.11761245 0 5269.4918 12.09203 3550 16713.405 7.846062 0 5269.4737 12.389816 3600 16734.939 1.0821936 0 5269.4891 12.173591 3650 16738.808 -0.13663194 0 5269.4882 12.027009 3700 16738.602 -0.070934367 0 5269.4889 12.025288 3750 16737.731 0.20706557 0 5269.4927 12.061948 3800 16738.578 -0.05582043 0 5269.4965 12.035665 3850 16738.471 -0.016307928 0 5269.5024 12.035302 3900 16738.449 -0.0058182199 0 5269.5059 12.035401 3950 16738.439 -0.0012027325 0 5269.5074 12.035461 4000 16738.436 -0.00020698452 0 5269.5075 12.035469 4050 16738.437 0 0 5269.5078 12.035454 4100 16738.437 0 0 5269.508 12.035435 4150 16738.438 0 0 5269.5081 12.035426 4200 16738.438 0 0 5269.5083 12.035432 4250 16738.439 0 0 5269.5085 12.035447 4300 16738.439 0 0 5269.5086 12.035463 4350 16738.44 0 0 5269.5087 12.035474 4400 16738.44 0 0 5269.5088 12.035478 4450 16738.44 0 0 5269.5089 12.035474 4500 16738.44 0 0 5269.509 12.035462 4550 16738.441 0 0 5269.5092 12.035449 4600 16738.441 0 0 5269.5093 12.035445 4650 16738.442 0 0 5269.5095 12.035451 4700 16738.442 0 0 5269.5096 12.03546 4750 16738.443 0 0 5269.5097 12.035465 4800 16738.443 0 0 5269.5098 12.035466 4850 16738.443 0 0 5269.51 12.035463 4900 16738.444 0 0 5269.5101 12.035456 4950 16738.444 0 0 5269.5102 12.035447 5000 16738.445 0 0 5269.5104 12.03544 5050 16738.445 0 0 5269.5105 12.035442 5100 16738.446 0 0 5269.5107 12.035455 5150 16738.446 0 0 5269.5108 12.03547 5200 16738.446 0 0 5269.5109 12.035479 5250 16738.447 0 0 5269.511 12.035479 5300 16738.447 0 0 5269.5111 12.03547 5350 16738.447 0 0 5269.5112 12.035454 5400 16738.448 0 0 5269.5113 12.035434 5450 16738.448 0 0 5269.5115 12.03542 5500 16738.449 0 0 5269.5117 12.035422 5550 16738.457 -0.0030919234 0 5269.5111 12.035383 5600 16738.51 -0.021618357 0 5269.5092 12.035106 5650 16738.622 -0.059214788 0 5269.507 12.035694 5700 16395.28 108.06942 0 5269.5463 24.369038 5750 16738.544 -0.033973429 0 5269.5077 12.011261 5800 16738.456 -0.0037013529 0 5269.5102 12.011675 5850 16738.451 0 0 5269.5123 12.011709 5900 16738.451 -0.00022115871 0 5269.5122 12.011687 5950 16738.452 -0.00024253349 0 5269.5124 12.011678 6000 16738.452 0 0 5269.5128 12.011688 6050 16738.453 0 0 5269.513 12.011702 6100 16738.453 0 0 5269.5131 12.011716 6150 16738.454 0 0 5269.5132 12.011725 6200 16738.454 0 0 5269.5133 12.011728 6250 16738.454 0 0 5269.5134 12.011723 6300 16738.455 0 0 5269.5135 12.011712 6350 16738.455 0 0 5269.5137 12.0117 6400 16738.456 0 0 5269.5138 12.011697 6450 16738.456 0 0 5269.514 12.011704 6500 16738.456 0 0 5269.5141 12.011714 6550 16738.457 0 0 5269.5142 12.011719 6600 16738.457 0 0 5269.5143 12.011718 6650 16738.458 0 0 5269.5144 12.011713 6700 16738.458 0 0 5269.5146 12.011705 6750 16738.459 0 0 5269.5147 12.011696 6800 16738.459 0 0 5269.5149 12.01169 6850 16738.46 0 0 5269.515 12.011695 6900 16738.46 0 0 5269.5152 12.01171 6950 16738.46 0 0 5269.5153 12.011726 7000 16738.461 0 0 5269.5154 12.011736 7050 16738.461 0 0 5269.5155 12.011737 7100 16738.461 0 0 5269.5155 12.011728 7150 16738.461 0 0 5269.5156 12.011712 7200 16738.462 0 0 5269.5158 12.011691 7250 16738.463 0 0 5269.516 12.011676 7300 16738.463 0 0 5269.5162 12.011677 7350 16738.464 0 0 5269.5164 12.011693 7400 16738.464 0 0 5269.5165 12.011713 7450 16738.465 0 0 5269.5166 12.011729 7500 16738.465 0 0 5269.5167 12.011736 7550 16738.465 0 0 5269.5168 12.011734 7600 16738.465 0 0 5269.5168 12.011722 7650 16738.466 0 0 5269.517 12.011704 7700 16738.466 0 0 5269.5171 12.011687 7750 16738.467 0 0 5269.5173 12.011681 7800 16738.467 0 0 5269.5175 12.011687 7850 16738.468 0 0 5269.5176 12.0117 7900 16738.468 0 0 5269.5178 12.011712 7950 16738.469 0 0 5269.5179 12.011721 8000 16738.469 0 0 5269.518 12.011724 8050 16738.469 0 0 5269.5181 12.01172 8100 16738.47 0 0 5269.5182 12.011709 8150 16738.47 0 0 5269.5183 12.0117 8200 16738.47 0 0 5269.5185 12.0117 8250 16738.471 0 0 5269.5186 12.011709 8300 16738.471 0 0 5269.5187 12.011719 8350 16738.472 0 0 5269.5189 12.011723 8400 16738.472 0 0 5269.519 12.01172 8450 16738.473 -0.00039690663 0 5269.5189 12.011706 8500 16738.481 -0.0034646802 0 5269.5182 12.011643 8550 16738.483 -0.0045307409 0 5269.5178 12.011621 8600 16738.474 -0.00076532813 0 5269.5189 12.011681 8650 16738.474 0 0 5269.5197 12.011699 8700 16738.475 0 0 5269.5199 12.011715 8750 16738.475 0 0 5269.52 12.011732 8800 16738.475 0 0 5269.52 12.011743 8850 16738.476 0 0 5269.5201 12.011744 8900 16738.476 0 0 5269.5202 12.011735 8950 16738.476 0 0 5269.5203 12.011719 9000 16738.477 0 0 5269.5205 12.011698 9050 16738.477 0 0 5269.5206 12.011683 9100 16738.478 0 0 5269.5208 12.011684 9150 16738.479 0 0 5269.521 12.011701 9200 16738.479 0 0 5269.5212 12.011722 9250 16738.479 0 0 5269.5213 12.011738 9300 16738.48 0 0 5269.5214 12.011746 9350 16738.48 0 0 5269.5214 12.011744 9400 16738.48 0 0 5269.5215 12.011732 9450 16738.48 0 0 5269.5216 12.011715 9500 16738.481 -0.00037652438 0 5269.5216 12.011692 9550 16738.493 -0.0053156162 0 5269.5203 12.011611 9600 16738.549 -0.026814371 0 5269.5163 12.011415 9650 16738.765 -0.10191523 0 5269.5092 12.011013 9700 16735.041 1.0589893 0 5269.4979 12.062708 9750 16738.013 0.13550102 0 5269.5101 11.407246 9800 16738.512 -0.011620328 0 5269.5201 11.394974 9850 16738.489 -0.00067270521 0 5269.5237 11.395098 9900 16738.489 -0.00024984561 0 5269.5242 11.395085 9950 16738.49 0 0 5269.5245 11.395076 10000 16738.49 0 0 5269.5246 11.395075 Loop time of 0.13941 on 1 procs for 10000 steps with 81 atoms Performance: 619755.656 tau/day, 71730.979 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010763 | 0.010763 | 0.010763 | 0.0 | 7.72 Neigh | 0.037528 | 0.037528 | 0.037528 | 0.0 | 26.92 Comm | 0.0093656 | 0.0093656 | 0.0093656 | 0.0 | 6.72 Output | 0.0024004 | 0.0024004 | 0.0024004 | 0.0 | 1.72 Modify | 0.073635 | 0.073635 | 0.073635 | 0.0 | 52.82 Other | | 0.005718 | | | 4.10 Nlocal: 81 ave 81 max 81 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 84 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 998 Dangerous builds = 997 Total wall time: 0:00:00
