LAMMPS (12 Feb 2007) Scanning data file ... 1 = max bonds/atom Reading data file ... orthogonal box = (-20.748 -20.748 -25.2735) to (13.9598 17.9196 11.1314) 1 by 1 by 1 processor grid 150 atoms 149 bonds Finding 1-2 1-3 1-4 neighbors ... 2 = max # of 1-2 neighbors 2 = max # of 1-3 neighbors 4 = max # of 1-4 neighbors 6 = max # of special neighbors Finding 1-2 1-3 1-4 neighbors ... 2 = max # of 1-2 neighbors 2 = max # of special neighbors Setting up run ... Memory usage per processor = 0.0877266 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 1 -1.0150914 39.733459 40.208368 3.5138433 4504.2882 20000 0.96430555 -2.8795444 0.45758313 -0.985146 -0.24616118 347.23212 40000 0.98180694 -2.9385534 0.45441938 -1.0212417 -0.44344346 324.33847 60000 1.0681535 -3.2345972 0.52907842 -1.1139701 -0.63687223 306.47042 80000 1.0024965 -2.9677644 0.49939685 -0.9746478 -0.030944654 344.60439 100000 1.0663063 -2.9079762 0.43531448 -0.88386534 -1.0940356 385.23744 120000 1.028925 -2.9341233 0.45032757 -0.95069752 0.70260984 306.94229 140000 0.92200562 -2.8955288 0.52849182 -0.99324864 0.20727601 336.37468 160000 0.94957558 -2.9397249 0.49692677 -1.0279305 -1.0644993 367.10352 180000 0.93303807 -2.9684472 0.53165419 -1.0465663 0.56032274 291.0332 200000 0.96831018 -3.0623811 0.52454473 -1.0950542 -1.371485 273.46915 220000 1.0289666 -3.0764596 0.47566576 -1.0676336 -0.064694836 332.56814 240000 0.97733999 -3.0138561 0.50425879 -1.0533607 0.92805779 338.76658 260000 1.0312754 -3.195252 0.59250406 -1.0661477 -0.069289899 379.05385 280000 1.0347528 -3.1342194 0.49404467 -1.098393 -0.12735462 323.3544 300000 1.0618973 -2.9802262 0.48318567 -0.91481359 0.59334934 374.79685 320000 0.98742108 -3.0020492 0.47580111 -1.0549907 0.61257802 453.72536 340000 1.1166033 -3.0225271 0.43512373 -0.92366442 -0.14643631 339.40141 360000 1.0096641 -2.9944054 0.48067822 -1.0093276 0.37724351 333.36307 380000 1.0271473 -3.0401214 0.47575156 -1.0339204 -0.55465333 433.80095 400000 0.96001529 -2.8416822 0.44109799 -0.97016141 -0.50020611 421.58218 420000 1.0347277 -3.1861881 0.60173577 -1.042708 0.16444907 350.68136 440000 0.91232144 -2.908002 0.53498782 -1.0136552 -0.42163732 310.99341 460000 0.94692417 -2.960574 0.4896166 -1.0600404 0.32726776 345.76502 480000 1.0488578 -3.0415094 0.47638751 -1.0023237 -0.58521176 379.39774 500000 0.99695282 -3.0897166 0.57761309 -1.0266438 0.86799055 304.10875 520000 0.97131581 -3.1064207 0.62088511 -1.038275 0.35094965 341.31588 540000 0.97968266 -3.0269361 0.56340043 -1.0038085 0.59319435 293.2252 560000 1.0131389 -3.0455851 0.46860944 -1.0673988 0.27921477 346.48286 580000 0.96494364 -3.0905359 0.51792039 -1.1348495 0.10234728 339.16144 600000 1.0135486 -3.134999 0.48004818 -1.1447635 0.54834575 325.1935 620000 1.0603643 -3.1184544 0.48127539 -1.0572362 -0.16829182 335.36246 640000 1.0574241 -3.0073965 0.41228656 -1.0195481 -0.30463481 393.86992 660000 0.98680032 -3.1536374 0.57560703 -1.1076979 0.24453596 285.43404 680000 0.98898205 -3.0741214 0.52171876 -1.0788193 0.058100466 306.5431 700000 1.0536458 -3.0968916 0.55017575 -0.9767836 1.2523544 323.6928 720000 1.0264818 -3.0723255 0.48053822 -1.0623293 -0.90342882 375.87134 740000 1.0223642 -3.0941785 0.4732551 -1.0976008 0.061380887 284.93902 760000 0.98845396 -3.1193617 0.63018718 -1.0163782 0.42210054 385.6843 780000 1.0397877 -3.0848788 0.45592972 -1.0796654 -0.037374198 278.41546 800000 0.9672517 -2.9813876 0.46110723 -1.0790753 0.10692892 273.59886 820000 0.95402375 -3.1070867 0.57656035 -1.1090309 -0.025893854 272.19094 840000 0.9630473 -3.0760891 0.52987254 -1.1112761 -0.53244278 326.40881 860000 1.0976462 -3.0975975 0.36259355 -1.0995111 -0.46272297 331.32566 880000 1.0207864 -3.1046086 0.50779415 -1.0758428 1.1024194 270.18728 900000 0.96222858 -3.0392543 0.52675918 -1.0787745 0.77714392 358.91324 920000 0.91595487 -3.041432 0.64962513 -1.0270341 -0.64582428 345.60651 940000 0.98856865 -3.0796708 0.58015354 -1.02655 0.031045908 326.8507 960000 1.0678747 -3.0919746 0.4910523 -1.0097889 -0.35450018 311.37291 980000 0.94727176 -2.8830925 0.45591985 -1.0157377 -0.18016349 340.17851 1000000 0.94724599 -2.9635648 0.48916045 -1.0630078 -0.97280765 376.20589 1020000 0.98443099 -2.9670894 0.47049476 -1.0297925 0.60147858 312.44829 1040000 1.148653 -3.1915997 0.4023742 -1.0777325 -0.11875274 300.37804 1060000 0.96403798 -2.9723715 0.47749811 -1.0584568 0.038569438 325.10566 1080000 1.0797233 -3.1744572 0.49065453 -1.075015 0.39228742 304.41105 1100000 1.0053093 -3.1375408 0.5648177 -1.0748123 0.05620271 346.88745 1120000 1.012688 -3.0595748 0.5002417 -1.0504279 -0.0040401196 352.10827 1140000 1.0103737 -3.0855921 0.57292747 -1.0072078 0.84014167 385.45193 1160000 0.98020723 -3.0516933 0.52509948 -1.0660851 -0.051822329 354.0589 1180000 1.0084558 -3.0259683 0.52550887 -0.9978603 -0.3394989 296.89174 1200000 0.95027215 -2.9591797 0.43562093 -1.1076533 -0.3107106 366.47147 1220000 0.99358655 -3.149931 0.54406099 -1.1254261 -0.34436749 367.12265 1240000 0.99568295 -3.0742532 0.44077464 -1.1499109 -0.22475085 359.26505 1260000 1.0368941 -3.0060067 0.4659524 -0.99508211 0.21020976 321.53337 1280000 1.0320886 -2.9785584 0.43569616 -1.0050502 0.021271633 355.97264 1300000 1.022514 -3.0741111 0.46573669 -1.0848286 0.52497643 313.07044 1320000 0.98115586 -3.1047804 0.57226104 -1.0705971 -0.2732313 393.94847 1340000 0.9834681 -3.0599061 0.54306214 -1.0514765 0.20989192 347.73516 1360000 1.0508126 -3.2062358 0.52859974 -1.1119254 -0.11010935 332.90258 1380000 0.95409945 -3.0741288 0.57671601 -1.0758046 0.67833291 355.1489 1400000 0.94779869 -2.9910908 0.53049213 -1.0483786 -1.0288705 321.89759 1420000 0.90291067 -3.0059268 0.57611749 -1.0844724 0.069189067 321.89139 1440000 0.98684782 -3.020785 0.52070691 -1.0296748 0.64978488 311.52366 1460000 1.0348111 -3.0730615 0.46233628 -1.0688567 1.1423952 275.94567 1480000 0.96663657 -2.9604155 0.37926866 -1.1408583 0.48082539 278.76399 1500000 0.99445566 -3.1141458 0.49844865 -1.1339582 0.023511794 306.86654 1520000 1.0870023 -3.215258 0.52815178 -1.0674727 0.065897253 351.7411 1540000 0.96413112 -3.0188433 0.47982397 -1.1024639 -0.72415271 317.88828 1560000 0.99673124 -3.0732024 0.44089309 -1.1471797 -0.47009176 302.57685 1580000 1.0208 -3.1216864 0.58324365 -1.0174508 -0.50333061 270.18977 1600000 1.1313564 -3.1949952 0.483205 -1.0260692 0.74419155 364.98637 1620000 1.0197871 -3.1952672 0.50316647 -1.1726179 -0.71431706 313.38023 1640000 1.1048518 -3.1683586 0.44758577 -1.0745437 0.74118497 295.31871 1660000 1.0379179 -2.9743205 0.44668552 -0.98113723 1.1289679 390.34401 1680000 0.94702873 -3.0185299 0.52534783 -1.0821092 0.30920908 310.45189 1700000 0.9652092 -3.0506345 0.5058907 -1.1065821 -0.34983118 322.72643 1720000 1.0758037 -3.0530675 0.36592141 -1.0841985 0.51835888 273.87391 1740000 0.9092996 -2.9513156 0.53307005 -1.0633892 -0.83504542 345.31765 1760000 1.0230388 -3.0912496 0.40299991 -1.1639219 0.19416087 327.06893 1780000 1.0285418 -3.2783164 0.59685342 -1.1489356 0.011692638 295.3238 1800000 1.0061267 -3.0319491 0.49774745 -1.0350728 -0.036073323 389.09635 1820000 0.97177322 -3.0077538 0.51168477 -1.048127 0.43506078 353.0359 1840000 1.0104854 -3.1222931 0.46847857 -1.1481913 0.78631773 265.29915 1860000 1.0227949 -3.070686 0.5316635 -1.0150581 1.3690583e-05 347.85149 1880000 0.91893126 -3.1069614 0.62426661 -1.1134872 0.29040385 362.94835 1900000 1.0153662 -3.0898304 0.53357574 -1.043359 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0.40493939 -0.56847176 0.019207575 4518.2708 4380000 0.96697085 -2.3765538 0.45542459 -0.48034264 0.0072057683 5699.9756 4400000 1.0454643 -2.3994822 0.41597352 -0.42576679 -0.031603186 5096.3624 4420000 1.0170876 -2.2232645 0.38330042 -0.32450349 -0.062483161 1715.7094 4440000 0.99939976 -2.2767014 0.51364704 -0.27394872 0.026925366 3540.7622 4460000 0.99593269 -2.4256042 0.41429881 -0.52736563 0.13822921 1580.2248 4480000 1.030126 -2.332789 0.38273399 -0.41516722 0.05958964 5668.7162 4500000 0.95230818 -2.1668067 0.41043279 -0.33743467 -0.0070475378 7221.3895 4520000 1.0081475 -2.3253429 0.36597738 -0.45722572 0.017403786 7322.1287 4540000 0.97985464 -2.474444 0.48453508 -0.52992552 -0.080530711 2371.3783 4560000 1.0141788 -2.3820378 0.41037629 -0.46053507 0.0030044434 6349.8063 4580000 0.95290562 -2.3267641 0.43466955 -0.47226514 -0.14713676 1593.8481 4600000 0.9860286 -2.602896 0.52867309 -0.60504028 0.26512736 1767.8446 4620000 0.98812883 -2.3471265 0.33989737 -0.53491714 0.014418964 6937.6455 4640000 0.9876104 -2.3360646 0.37104754 -0.49347757 0.0013232812 2645.6577 4660000 0.98267774 -2.2449552 0.38558413 -0.39518126 -0.022132306 8517.993 4680000 0.99988059 -2.1408146 0.44543871 -0.20555378 -0.030587311 10049.015 4700000 1.024113 -2.3360035 0.35254629 -0.45752876 0.042182769 6920.0823 4720000 0.97257279 -2.3741848 0.42858171 -0.49646964 0.04002049 1950.0812 4740000 0.96754686 -2.3597612 0.47462745 -0.44348891 0.063992526 2182.211 4760000 1.0146383 -2.2995294 0.36077347 -0.42694493 0.0027132471 6387.6455 4780000 1.0210231 -2.0586376 0.35641428 -0.18089886 0.028479414 12101.513 4800000 0.93559203 -2.1549335 0.36327617 -0.39762518 0.012468219 9428.4675 4820000 0.96685342 -2.2800036 0.46346843 -0.37592353 -0.0075959227 10435.809 4840000 0.99674054 -2.269003 0.37086083 -0.41299871 0.016703384 9141.5666 4860000 0.92896086 -2.2340459 0.42998037 -0.41991385 -0.005744346 4240.2401 4880000 0.98393795 -2.2934376 0.38538767 -0.44198239 0.015389575 9470.0408 4900000 1.0505386 -2.3636627 0.34824455 -0.45011565 0.015338152 3405.1898 4920000 1.0276473 -2.2993874 0.35005731 -0.41813555 0.032184757 4650.6624 4940000 0.96869165 -2.2331614 0.38185256 -0.40795825 0.028894881 8435.0563 4960000 0.88076275 -2.1780533 0.45866577 -0.40705098 0.01389771 7356.9655 4980000 1.0073712 -2.0941563 0.34556766 -0.24760559 0.029558547 6401.2068 5000000 1.0009645 -2.2269668 0.33471216 -0.40081748 -0.030362682 9045.6623 Loop time of 1107.48 on 1 procs for 5000000 steps with 150 atoms Pair time (%) = 838.217 (75.687) Bond time (%) = 51.4895 (4.64926) Neigh time (%) = 148.721 (13.4288) Comm time (%) = 14.2288 (1.28479) Outpt time (%) = 0.0876162 (0.00791133) Other time (%) = 54.7343 (4.94225) Nlocal: 150 ave 150 max 150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2450 ave 2450 max 2450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2450 Ave neighs/atom = 16.3333 Ave special neighs/atom = 1.98667 Neighbor list builds = 526466 Dangerous builds = 0 Setting up run ... Memory usage per processor = 0.0877266 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000000 1.0009645 -2.2269668 0.33471216 -0.40081748 -0.030235274 9083.7798 5001000 1.0150465 -2.1797137 0.33325856 -0.33403585 -0.0090942475 12424.87 5002000 0.97356624 -2.17817 0.38688227 -0.34067404 -0.0080704576 10158.829 5003000 0.96993827 -2.133464 0.40414351 -0.28411246 -0.028158163 5583.0049 5004000 0.98686062 -2.1813485 0.47497788 -0.2359483 -0.013026395 10959.057 5005000 1.0210141 -2.228853 0.37656205 -0.33097992 -0.0028566036 12885.982 5006000 1.0365299 -2.3095001 0.4023511 -0.36271948 0.042991311 9280.9912 5007000 1.0054502 -2.3326423 0.42186325 -0.41265833 0.06094624 3485.1969 5008000 0.95670474 -2.3552499 0.45876506 -0.47099475 -0.00088785281 2066.7277 5009000 1.0098743 -2.3563733 0.39463801 -0.45702264 -0.068253242 4140.7769 5010000 1.0457186 -2.3984666 0.33790153 -0.50244436 0.0028360286 9059.5096 5011000 1.0102661 -2.3039346 0.34015637 -0.45848175 0.0015511388 10466.568 5012000 1.0473347 -2.3030914 0.34050118 -0.40206146 -0.00057154192 7634.5701 5013000 0.96822498 -2.1400184 0.34141239 -0.35595079 -0.00067694031 4936.0486 5014000 0.98268933 -2.1585001 0.38262119 -0.31167178 0.0052682091 11849.316 5015000 1.0291268 -2.1719125 0.36251168 -0.27600198 0.015512437 12765.564 5016000 0.99175227 -2.0946593 0.38529049 -0.23165797 0.006431361 9499.5489 5017000 1.0854934 -2.1899759 0.30127405 -0.27131676 -0.045798784 3700.2234 5018000 0.9947898 -2.1501344 0.37317804 -0.2947196 0.0027748079 2709.0732 5019000 0.97998861 -2.2050196 0.36456702 -0.38026952 0.0087661502 4310.5019 5020000 1.0067016 -2.2305822 0.32103503 -0.40956187 0.013324097 9157.9311 5021000 1.017799 -2.218179 0.33936493 -0.36229352 0.011349151 10697.915 5022000 1.0216607 -2.198878 0.39481631 -0.28178728 0.0017178606 8143.3002 5023000 0.99635257 -2.303203 0.41939368 -0.39924399 0.017952969 5060.9568 5024000 0.99553576 -2.150243 0.31643194 -0.35046277 0.024005724 11335.898 5025000 0.9932246 -2.1778763 0.4254573 -0.2725144 -0.0026242267 12971.917 5026000 0.95732898 -2.2208826 0.45872299 -0.33573946 -0.038923886 9548.3777 5027000 1.0052602 -2.2045552 0.36636204 -0.34035543 0.024546218 4569.4693 5028000 1.0196699 -2.1805277 0.33140047 -0.3298191 -0.02624694 2259.6 5029000 1.0062648 -2.1959271 0.37912992 -0.31746267 -0.0018652911 4263.6014 5030000 0.99143878 -2.2136397 0.36803457 -0.36836137 -0.025634689 9195.7306 5031000 1.0263482 -2.2214413 0.34733081 -0.34485161 0.023259325 11944.238 5032000 0.98193954 -2.1932336 0.36254799 -0.36759568 -0.0021315651 9948.9164 5033000 0.98803781 -2.1532492 0.31495896 -0.36611392 0.0055577843 4277.3103 5034000 0.98967863 -2.2127366 0.37943738 -0.35867804 -0.023778268 9193.1972 5035000 1.0043474 -2.2373422 0.36137262 -0.37949199 -0.0046925911 10946.84 5036000 0.99830981 -2.1952566 0.32575957 -0.38201546 -0.022928109 7471.7202 5037000 1.0642509 -2.319645 0.30899477 -0.42491634 0.042189311 2780.0655 5038000 0.9771825 -2.2794122 0.39132766 -0.43208266 -0.0017098963 2171.0313 5039000 1.0105363 -2.2546847 0.36611893 -0.38286669 0.038129069 6084.7067 5040000 1.0440469 -2.1953082 0.26926975 -0.37040864 0.002587316 10975.759 5041000 1.0214344 -2.3098071 0.43268299 -0.3551868 -0.026229281 13391.948 5042000 0.94087635 -2.0994273 0.40314126 -0.29438033 0.0086036258 10025.62 5043000 1.0257431 -2.2079812 0.39093435 -0.28868956 -0.025688684 4418.6712 5044000 0.96243095 -2.0771707 0.33635631 -0.3067923 -0.019725872 10931.724 5045000 1.0022438 -2.2920056 0.41832508 -0.38033721 0.036001423 11725.366 5046000 0.97200364 -2.1238895 0.33510594 -0.34049812 -0.027494113 8537.759 5047000 0.93750814 -2.243328 0.47665139 -0.36978943 0.07035453 3153.2381 5048000 0.93301217 -2.2063224 0.42207383 -0.39406044 -0.15859906 2393.8784 5049000 1.0125322 -2.274718 0.31815354 -0.44789147 -0.027798935 4780.2372 5050000 1.0043762 -2.2556302 0.3690225 -0.39008711 -0.0045573087 9053.677 5051000 1.0150452 -2.2669161 0.34402922 -0.41046955 -0.012261679 12344.157 5052000 0.97687146 -2.157406 0.36335369 -0.33851381 -0.009496432 9564.0451 5053000 1.0146165 -2.3312937 0.42754644 -0.3919687 0.0032301625 3892.8347 5054000 1.0005202 -2.3034391 0.39388499 -0.41877899 0.032221627 8891.7733 5055000 0.94786715 -2.2405734 0.42084918 -0.4074022 -0.0072900257 10707.652 5056000 1.0303917 -2.3366915 0.35679356 -0.4446143 0.003609589 7513.979 5057000 0.97909974 -2.4116039 0.40550341 -0.54724186 0.027668027 2272.7856 5058000 1.0393007 -2.3930088 0.30794963 -0.53650109 0.023659188 1606.365 5059000 1.0282429 -2.4133656 0.32675124 -0.55453249 -0.046446399 5452.7368 5060000 0.98969486 -2.3090416 0.3005459 -0.53385033 0.015722513 9223.5114 5061000 1.054168 -2.484257 0.36865928 -0.54488734 -0.0056108714 9139.5629 5062000 0.98657324 -2.3139734 0.31378986 -0.53018943 -0.034054158 4062.0433 5063000 0.95179211 -2.2626319 0.36772447 -0.47673719 -0.011596082 7759.4362 5064000 1.0268836 -2.2804328 0.27326569 -0.47711065 -0.0015067608 10215.198 5065000 1.0099423 -2.2496525 0.2866393 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4325.0545 5079000 1.0310785 -2.3791613 0.35746752 -0.48538678 0.015405502 9452.7388 5080000 0.98385124 -2.3003969 0.3693484 -0.46511018 0.00085173679 10519.771 5081000 0.98242287 -2.2709743 0.300659 -0.50650522 -0.0092833804 7208.2316 5082000 1.0113937 -2.3296959 0.31659405 -0.50612516 0.0023246293 5053.7782 5083000 0.95080001 -2.3524668 0.39895243 -0.53682232 -0.0081915619 8758.1437 5084000 0.98515661 -2.2531097 0.296411 -0.48881537 0.010752641 7957.2322 5085000 0.9469864 -2.3162171 0.36674562 -0.53846174 -0.057020962 3921.4261 5086000 0.98460665 -2.3142119 0.39979094 -0.44735701 0.071117085 2189.1192 5087000 0.96043281 -2.2339023 0.358066 -0.44479143 0.011140922 4120.8763 5088000 1.0191117 -2.1951572 0.31434315 -0.36233772 0.0038303299 10163.417 5089000 1.0600622 -2.216483 0.3050874 -0.33190284 -0.0021399776 13912.499 5090000 1.0229011 -2.1830403 0.34510781 -0.31380979 -0.003051175 11250.854 5091000 1.0266808 -2.2124542 0.33915481 -0.34354491 -0.029385395 4984.4625 5092000 1.0154477 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0.28301499 -0.42204649 -0.006148311 9264.8676 5492000 1.0676424 -2.2750352 0.32983333 -0.35441462 0.00077654026 14982.271 5493000 1.0275213 -2.3266421 0.33856421 -0.45707117 -0.015456421 14132.656 5494000 0.95727134 -2.2351018 0.37158325 -0.43718428 -0.006771585 8084.2025 5495000 1.0288274 -2.3322353 0.40477332 -0.39450915 0.012625228 9368.0332 5496000 1.0251013 -2.2591176 0.34826359 -0.38345302 -0.0035586672 15675.327 5497000 0.94756714 -2.1500637 0.35870357 -0.3794851 0.01297397 16740.953 5498000 0.97544428 -2.149408 0.40131627 -0.29467974 0.012783053 11648.614 5499000 1.0006405 -2.1908395 0.40664302 -0.29324219 0.073846602 3470.7156 5500000 0.99135621 -2.0921476 0.35898957 -0.25603723 -0.002148965 2976.5854 Loop time of 76.1858 on 1 procs for 500000 steps with 150 atoms Pair time (%) = 53.1996 (69.8288) Bond time (%) = 5.12086 (6.72154) Neigh time (%) = 10.7201 (14.0711) Comm time (%) = 1.41911 (1.8627) Outpt time (%) = 0.217963 (0.286094) Other time (%) = 5.50809 (7.22981) Nlocal: 150 ave 150 max 150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2199 ave 2199 max 2199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2199 Ave neighs/atom = 14.66 Ave special neighs/atom = 1.98667 Neighbor list builds = 52232 Dangerous builds = 0