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wrz0217

新蟲 (初入文壇)

應(yīng)助: 0 (幼兒園)
金幣: 27
帖子: 5
在線: 48.8小時(shí)
蟲號: 1459684
注冊: 2011-10-25
性別: GG
專業(yè): 無機(jī)非金屬基復(fù)合材料

[求助] 單晶銅的不同溫度下單拉時(shí)應(yīng)力應(yīng)變曲線log文件數(shù)據(jù)處理問題！在線等。。。

分子動(dòng)力學(xué)小白，求助各位大神，參照資料，寫了單晶銅300K時(shí)受拉情況下的in文件，運(yùn)行也正常，目前不知道數(shù)據(jù)怎么處理了，希望各位大神告之如何通過log中的數(shù)據(jù)計(jì)算出應(yīng)力應(yīng)變曲線，感激不盡那！只有5枚金幣了，不要嫌少哈�，F(xiàn)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

希望大神們告之��！

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