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[求助]
单晶铜的不同温度下单拉时应力应变曲线log文件数据处理问题！在线等。。。
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分子动力学小白，求助各位大神，参照资料，写了单晶铜300K时受拉情况下的in文件，运行也正常，目前不知道数据怎么处理了，希望各位大神告之如何通过log中的数据计算出应力应变曲线，感激不尽那！只有5枚金币了，不要嫌少哈。现把in文件和log文件放在下面： in文件： units metal boundary p p p atom_style atomic variable x index 3.6100 #lattice diamond $x #lattice diamond 3.61 lattice fcc 3.61 #lattice bcc 3.28 #lattice sc 2.60 region box block 0 3 0 3 0 3 create_box 1 box create_atoms 1 box pair_style eam pair_coeff * * Cu_u3.eam mass 1 63.546 neighbor 2.0 bin neigh_modify every 1 delay 2 check yes timestep 0.002 thermo 10 thermo_style custom step temp pe etotal press lx ly lz velocity all create 300.0 4928459 rot yes dist gaussian compute 3 all pe/atom compute 4 all ke/atom compute 5 all coord/atom 3.0 fix 1 all npt temp 300.0 300.0 1 y 0 0 1 z 0 0 1 fix 2 all deform 1000 x erate 0.0001 dump 1 all custom 1 dump.atom id xs ys zs c_3 c_4 c_5 dump 2 all xyz 10 dump.xyz run 10000 log文件： LAMMPS (12 Apr 2013) Lattice spacing in x,y,z = 3.61 3.61 3.61 Created orthogonal box = (0 0 0) to (10.83 10.83 10.83) 1 by 1 by 1 MPI processor grid Created 108 atoms Setting up run ... Memory usage per processor = 3.03769 Mbytes Step Temp PotEng TotEng Press Lx Ly Lz 0 300 -382.31046 -378.16121 9292.5643 10.83 10.83 10.83 10 190.14568 -380.79928 -378.16941 12589.949 10.83 10.836505 10.836026 20 61.502087 -379.05903 -378.20841 12162.977 10.83 10.858547 10.857044 30 102.34939 -379.65727 -378.24169 855.04145 10.83 10.894049 10.891529 40 147.822 -380.25424 -378.20973 -9729.8754 10.83 10.929796 10.926237 50 129.84224 -379.9578 -378.16197 -13580.756 10.83 10.95268 10.947896 60 147.785 -380.19408 -378.15009 -15099.898 10.83 10.956769 10.950831 70 182.21905 -380.70359 -378.18335 -13001.982 10.83 10.940261 10.933578 80 147.29197 -380.25889 -378.22172 -3268.2345 10.83 10.906872 10.899816 90 102.84197 -379.62581 -378.20342 8498.775 10.83 10.868813 10.861611 100 142.94138 -380.12762 -378.15062 14134.499 10.83 10.839971 10.833155 110 187.50821 -380.7092 -378.1158 15394.899 10.83 10.827681 10.821993 120 161.47881 -380.35304 -378.11966 15034.84 10.83 10.834321 10.829796 130 148.33269 -380.2052 -378.15363 9126.6261 10.83 10.859142 10.855033 140 172.94981 -380.55167 -378.15963 -1216.6067 10.83 10.894385 10.890079 150 156.72672 -380.28362 -378.11596 -8703.8669 10.83 10.926967 10.922701 160 110.0002 -379.59111 -378.06972 -11467.588 10.83 10.946995 10.943588 170 106.97188 -379.53157 -378.05205 -12401.151 10.83 10.950609 10.948844 180 147.91229 -380.11024 -378.06449 -11122.22 10.83 10.937088 10.937389 190 183.3685 -380.62257 -378.08643 -5842.2817 10.83 10.908939 10.911243 200 178.52032 -380.54735 -378.07826 3102.7781 10.83 10.873724 10.877427 210 145.85156 -380.04495 -378.0277 12326.244 10.83 10.842763 10.847548 220 130.88538 -379.79064 -377.98039 16882.222 10.83 10.8269 10.832821 230 151.64448 -380.07355 -377.97618 14777.065 10.83 10.831296 10.837839 240 167.51448 -380.31043 -377.99356 8667.2324 10.83 10.853143 10.859392 250 155.33293 -380.14372 -377.99533 1566.5061 10.83 10.884653 10.890033 260 157.50278 -380.14331 -377.96491 -6254.7647 10.83 10.916983 10.920671 270 168.75921 -380.24821 -377.91413 -12235.248 10.83 10.940743 10.94142 280 163.4523 -380.14485 -377.88417 -13314.339 10.83 10.948132 10.945369 290 153.96772 -380.01922 -377.88972 -9869.4736 10.83 10.937116 10.932169 300 152.48565 -380.01149 -377.90249 -3809.6099 10.83 10.912045 10.906985 310 145.14923 -379.89843 -377.89089 3819.5543 10.83 10.881123 10.877826 320 128.46297 -379.62781 -377.85106 11205.507 10.83 10.854332 10.853992 330 142.28099 -379.78391 -377.81605 13938.791 10.83 10.840638 10.843929 340 196.81316 -380.53041 -377.80832 10476.834 10.83 10.843196 10.850591 350 204.33943 -380.63458 -377.8084 5854.4971 10.83 10.858569 10.869608 360 148.4405 -379.85683 -377.80378 2443.9355 10.83 10.88153 10.894387 370 126.06387 -379.53172 -377.78815 -2854.6969 10.83 10.906939 10.919288 380 166.03631 -380.05194 -377.75552 -9486.387 10.83 10.927381 10.937281 390 189.38052 -380.34945 -377.73016 -11763.687 10.83 10.935047 10.940842 400 169.54568 -380.07525 -377.73029 -8219.5977 10.83 10.927661 10.928179 410 163.4319 -379.99564 -377.73524 -2940.4653 10.83 10.909473 10.904723 420 171.95619 -380.10267 -377.72437 2620.5518 10.83 10.886833 10.878228 430 151.89135 -379.79517 -377.69439 8958.8568 10.83 10.866523 10.856345 440 135.12967 -379.53561 -377.66666 12514.221 10.83 10.856145 10.846275 450 160.95019 -379.88846 -377.66239 10215.223 10.83 10.859974 10.851392 460 178.64481 -380.13715 -377.66635 5440.2136 10.83 10.875344 10.868949 470 174.46421 -380.0723 -377.65932 255.97371 10.83 10.895795 10.89318 480 186.65038 -380.21548 -377.63395 -5416.7471 10.83 10.91421 10.916862 490 190.24751 -380.2337 -377.60241 -8661.0244 10.83 10.923931 10.931823 500 159.46965 -379.79276 -377.58716 -7233.8723 10.83 10.921842 10.933231 510 145.16359 -379.59354 -377.5858 -3875.0439 10.83 10.910006 10.922632 520 163.00849 -379.83539 -377.58085 -393.25501 10.83 10.892759 10.905272 530 177.94855 -380.02387 -377.56269 3691.0413 10.83 10.874976 10.887059 540 174.84779 -379.95452 -377.53623 7330.0846 10.83 10.862112 10.873663 550 174.72255 -379.93251 -377.51595 8322.6273 10.83 10.858456 10.869086 560 178.67368 -379.97697 -377.50576 6739.9462 10.83 10.864789 10.873854 570 166.92686 -379.80684 -377.4981 4061.5825 10.83 10.878482 10.885637 580 153.62237 -379.61105 -377.48633 480.60519 10.83 10.89538 10.90105 590 157.57763 -379.6464 -377.46697 -3310.7875 10.83 10.910901 10.915997 600 176.8584 -379.88926 -377.44316 -6205.094 10.83 10.920794 10.926038 610 201.15514 -380.20571 -377.42356 -7385.6892 10.83 10.92196 10.927347 620 210.72185 -380.32847 -377.41401 -5687.8209 10.83 10.9132 10.918011 630 189.54673 -380.0276 -377.40601 -470.86651 10.83 10.896788 10.899924 640 151.43758 -379.4788 -377.38429 6002.3402 10.83 10.87911 10.879861 650 145.4705 -379.36857 -377.35659 9232.1648 10.83 10.868025 10.866344 660 169.17669 -379.67871 -377.33885 8458.5718 10.83 10.867658 10.864017 670 186.41695 -379.90722 -377.32892 5758.9623 10.83 10.876978 10.872248 680 197.69883 -380.05041 -377.31607 1788.7087 10.83 10.892336 10.88708 690 193.95388 -379.97519 -377.29265 -2056.2039 10.83 10.908767 10.902636 700 168.01489 -379.58946 -377.26567 -3981.9753 10.83 10.921382 10.913879 710 155.7145 -379.3979 -377.24424 -4689.3926 10.83 10.927199 10.919081 720 175.78606 -379.65946 -377.22819 -5076.72 10.83 10.925126 10.918292 730 196.15111 -379.92711 -377.21418 -3804.6421 10.83 10.915631 10.911306 740 200.49539 -379.97091 -377.19789 -385.45181 10.83 10.901295 10.899083 750 206.89952 -380.03685 -377.17526 3087.9148 10.83 10.886191 10.885045 760 201.86912 -379.93952 -377.1475 6059.3251 10.83 10.874006 10.873333 770 166.79192 -379.42886 -377.12198 8886.6726 10.83 10.868003 10.868092 780 143.32351 -379.09326 -377.11097 8851.3572 10.83 10.871711 10.873075 790 168.51285 -379.44002 -377.10935 4082.2414 10.83 10.885822 10.888351 800 208.07178 -379.9692 -377.09139 -2323.6171 10.83 10.905101 10.908309 810 218.81862 -380.08155 -377.05511 -6447.4629 10.83 10.921451 10.924606 9310 299.23074 -377.96581 -373.8272 4466.2177 10.849494 10.849551 10.958144 9320 303.7699 -378.03234 -373.83095 3173.4748 10.849494 10.864645 10.952309 9330 304.52195 -378.04463 -373.83284 1173.9766 10.849494 10.885108 10.949059 9340 311.78962 -378.14219 -373.82988 -1359.1906 10.849494 10.906484 10.946895 9350 317.13789 -378.21087 -373.82459 -3282.8448 10.849494 10.924413 10.942307 9360 295.87827 -377.91421 -373.82196 -2770.7501 10.849494 10.93654 10.932614 9370 269.02754 -377.54288 -373.822 -916.53696 10.849494 10.944405 10.918408 9380 279.63057 -377.69011 -373.82258 -206.42341 10.849494 10.951677 10.901871 9390 314.6872 -378.17462 -373.82224 -389.68093 10.849494 10.95981 10.884217 9400 332.02875 -378.41105 -373.81881 268.61814 10.849494 10.967617 10.866571 9410 317.22677 -378.19991 -373.8124 1975.6922 10.849494 10.973911 10.851767 9420 300.59069 -377.96409 -373.80667 2923.6987 10.849494 10.978568 10.843116 9430 302.26912 -377.98532 -373.80469 2619.1624 10.849494 10.981254 10.841481 9440 288.67747 -377.79646 -373.80381 2684.4515 10.849494 10.982274 10.845345 9450 290.38992 -377.82031 -373.80397 1473.2776 10.849494 10.983358 10.853468 9460 311.94032 -378.11797 -373.80358 -810.29899 10.849494 10.984228 10.864106 9470 314.29052 -378.14947 -373.80257 -1715.0665 10.849494 10.981541 10.875212 9480 298.09007 -377.92572 -373.80288 -1213.0045 10.849494 10.973424 10.885985 9490 293.42407 -377.86172 -373.80342 -955.36683 10.849494 10.960983 10.896216 9500 304.80436 -378.01871 -373.80301 -890.78427 10.849494 10.945931 10.905297 9510 308.13145 -378.0615 -373.79978 222.39291 10.849494 10.930354 10.9127 9520 307.30534 -378.04521 -373.79492 1196.2825 10.849494 10.917302 10.918523 9530 310.10227 -378.08009 -373.79112 1526.0697 10.849494 10.908268 10.923139 9540 309.46272 -378.06884 -373.78871 1752.2132 10.849494 10.90268 10.927047 9550 298.60788 -377.91675 -373.78676 2067.892 10.849494 10.899693 10.931099 9560 297.46716 -377.90029 -373.78607 1602.5441 10.849494 10.89887 10.936404 9570 287.67751 -377.76373 -373.78491 1179.8107 10.849494 10.900057 10.943145 9580 297.7048 -377.90098 -373.78347 -484.66708 10.849494 10.90362 10.950493 9590 331.27963 -378.36302 -373.78114 -3022.9481 10.849494 10.908109 10.955339 9600 316.73337 -378.15976 -373.77908 -2635.3663 10.849494 10.910046 10.954652 9610 282.0742 -377.67888 -373.77756 -441.46038 10.849494 10.908386 10.95027 9620 302.6391 -377.96294 -373.77719 -335.10496 10.849494 10.905033 10.945171 9630 319.8764 -378.20108 -373.77692 236.28327 10.849494 10.901469 10.938283 9640 297.63724 -377.89178 -373.77521 2668.575 10.849494 10.89941 10.929121 9650 297.5692 -377.88926 -373.77363 3471.8984 10.849494 10.901554 10.920432 9660 317.00892 -378.15925 -373.77475 2354.3769 10.849494 10.909344 10.913653 9670 295.43821 -377.86142 -373.77527 2454.4834 10.849494 10.922097 10.908643 9680 283.62215 -377.69735 -373.77462 1337.2435 10.849494 10.938055 10.9062 9690 326.12607 -378.2821 -373.77151 -2297.6216 10.849494 10.953644 10.904941 9700 341.22002 -378.48652 -373.76716 -3782.2943 10.849494 10.963923 10.900709 9710 306.90082 -378.01058 -373.76589 -1378.4725 10.849494 10.966816 10.892057 9720 280.78952 -377.64797 -373.76442 1292.7453 10.849494 10.964419 10.882359 9730 293.42982 -377.82053 -373.76215 1906.3281 10.849494 10.959773 10.875753 9740 315.08845 -378.11895 -373.76102 1865.0953 10.849494 10.954523 10.873903 9750 293.14041 -377.81443 -373.76005 3092.6061 10.849494 10.949559 10.877363 9760 290.96595 -377.7856 -373.7613 2226.589 10.849494 10.946436 10.887112 9770 334.06725 -378.38225 -373.76182 -944.6642 10.849494 10.944404 10.900459 9780 320.32564 -378.18951 -373.75914 -1159.4939 10.849494 10.940091 10.912397 9790 284.88361 -377.69757 -373.75739 -80.084847 10.849494 10.932712 10.921909 9800 297.63756 -377.8738 -373.75722 -764.84766 10.849494 10.923519 10.930004 9810 298.48649 -377.88421 -373.75589 -57.636624 10.849494 10.913034 10.93664 9820 292.84369 -377.80386 -373.75359 1103.5749 10.849494 10.902494 10.942479 9830 329.20214 -378.30579 -373.75264 -126.00889 10.849494 10.892637 10.948231 9840 346.6069 -378.54654 -373.75268 -442.28034 10.849494 10.882118 10.953419 9850 289.05834 -377.74852 -373.75061 2710.9296 10.849494 10.871239 10.958843 9860 257.85532 -377.31473 -373.74838 3967.8776 10.849494 10.863796 10.966829 9870 308.50107 -378.01414 -373.74731 795.60113 10.849494 10.861599 10.976158 9880 331.87974 -378.3347 -373.74453 -903.48291 10.849494 10.86188 10.981894 9890 299.89307 -377.89028 -373.74251 818.22977 10.849494 10.86302 10.982129 9900 301.81805 -377.91745 -373.74305 643.47324 10.849494 10.866841 10.97896 9910 326.95558 -378.26726 -373.74519 -736.04452 10.849494 10.873406 10.97256 9920 302.55634 -377.93143 -373.74683 493.96468 10.849494 10.881338 10.961699 9930 280.29575 -377.62494 -373.74821 1962.4611 10.849494 10.891468 10.948369 9940 299.60486 -377.89359 -373.74981 869.66708 10.849494 10.905058 10.935304 9950 320.66376 -378.18579 -373.75074 -564.49046 10.849494 10.921045 10.922356 9960 310.74789 -378.0473 -373.74939 -342.19555 10.849494 10.937322 10.908476 9970 312.95699 -378.07468 -373.74623 -292.24988 10.849494 10.952113 10.894393 9980 310.00965 -378.0291 -373.7414 -113.82604 10.849494 10.963274 10.881554 9990 287.07732 -377.70712 -373.73661 1036.0895 10.849494 10.970001 10.871583 10000 286.1447 -377.69194 -373.73432 1430.2836 10.85166 10.973981 10.865474 Loop time of 25.1844 on 1 procs for 10000 steps with 108 atoms Pair time (%) = 6.48536 (25.7515) Neigh time (%) = 0 (0) Comm time (%) = 0.152005 (0.603566) Outpt time (%) = 18.3071 (72.6919) Other time (%) = 0.240016 (0.953031) Nlocal: 108 ave 108 max 108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 990 ave 990 max 990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13928 ave 13928 max 13928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13928 Ave neighs/atom = 128.963 Neighbor list builds = 0 Dangerous builds = 0 希望大神们告之啊！ |
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