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txf10

金虫 (著名写手)

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沙发: 1
帖子: 1776
在线: 217.4小时
虫号: 1019904
注册: 2010-05-16
专业: 凝聚态物性I:结构、力学和

[求助] 扩散结果分析

请问下面这种情况怎样获取数据比较快？谢谢
Molecular dynamics equilibration :

  ** Time :          0.10000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.906986       4.906986
   Potential energy  (eV) = -356.236753    -356.236753
   Total energy    (eV) = -351.329768    -351.329768
   Temperature    (K)  =    301.286484       301.286484
   Pressure       (GPa) =    2.174644       2.174644
  ** Time :          0.20000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.844123       4.875554
   Potential energy  (eV) = -360.601346    -358.419050
   Total energy    (eV) = -355.757224    -353.543496
   Temperature    (K)  =    297.426724       299.356604
   Pressure       (GPa) =    1.236568       1.705606
  ** Time :          0.30000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.829834       4.860314
   Potential energy  (eV) = -358.363435    -358.400512
   Total energy    (eV) = -353.533601    -353.540198
   Temperature    (K)  =    296.549385       298.420864
   Pressure       (GPa) =    1.608727       1.673313
  ** Time :          0.40000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.846846       4.856947
   Potential energy  (eV) = -360.696517    -358.974513
   Total energy    (eV) = -355.849671    -354.117566
   Temperature    (K)  =    297.593933       298.214131
   Pressure       (GPa) =    1.128608       1.537137
  ** Time :          0.50000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.859858       4.857529
   Potential energy  (eV) = -358.684920    -358.916594
   Total energy    (eV) = -353.825062    -354.059065
   Temperature    (K)  =    298.392842       298.249874
   Pressure       (GPa) =    1.869459       1.603601
  ** Time :          0.60000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.842494       4.855023
   Potential energy  (eV) = -360.093195    -359.112694
   Total energy    (eV) = -355.250702    -354.257671
   Temperature    (K)  =    297.326707       298.096012
   Pressure       (GPa) =    1.332014       1.558337
  ** Time :          0.70000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.864891       4.856433
   Potential energy  (eV) = -359.000098    -359.096609
   Total energy    (eV) = -354.135207    -354.240176
   Temperature    (K)  =    298.701909       298.182569
   Pressure       (GPa) =    1.721916       1.581705
  ** Time :          0.80000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.843353       4.854798
   Potential energy  (eV) = -360.563921    -359.280023
   Total energy    (eV) = -355.720568    -354.425225
   Temperature    (K)  =    297.379472       298.082182
   Pressure       (GPa) =    1.118793       1.523841
  ** Time :          0.90000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.863011       4.855710
   Potential energy  (eV) = -358.713881    -359.217118
   Total energy    (eV) = -353.850870    -354.361408
   Temperature    (K)  =    298.586450       298.138212
   Pressure       (GPa) =    1.626190       1.535213
  ** Time :          1.00000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.846049       4.854744
   Potential energy  (eV) = -360.073244    -359.302731
   Total energy    (eV) = -355.227195    -354.447987
   Temperature    (K)  =    297.544984       298.078889
   Pressure       (GPa) =    1.159913       1.497683

  Molecular dynamics production :

  ** Time :          0.10000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.215498       4.215498
   Potential energy  (eV) = -359.548580    -359.548580
   Total energy    (eV) = -355.333083    -355.333083
   Temperature    (K)  =    258.829469       258.829469
   Pressure       (GPa) =    1.394944       1.394944
  ** Time :          0.20000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.483554       4.349526
   Potential energy  (eV) = -359.813896    -359.681238
   Total energy    (eV) = -355.330342    -355.331712
   Temperature    (K)  =    275.287966       267.058718
   Pressure       (GPa) =    1.388361       1.391653
  ** Time :          0.30000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.449261       4.382771
   Potential energy  (eV) = -359.775172    -359.712549
   Total energy    (eV) = -355.325910    -355.329778
   Temperature    (K)  =    273.182445       269.099960
   Pressure       (GPa) =    1.310541       1.364615
  ** Time :          0.40000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.800062       4.487094
   Potential energy  (eV) = -360.127679    -359.816332
   Total energy    (eV) = -355.327617    -355.329238
   Temperature    (K)  =    294.721445       275.505331
   Pressure       (GPa) =    1.297354       1.347800
  ** Time :          0.50000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    5.213374       4.632350
   Potential energy  (eV) = -360.543514    -359.961768
   Total energy    (eV) = -355.330140    -355.329418
   Temperature    (K)  =    320.098607       284.423986
   Pressure       (GPa) =    1.187958       1.315832
  ** Time :          0.60000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.087903       4.541609
   Potential energy  (eV) = -359.419741    -359.871430
   Total energy    (eV) = -355.331839    -355.329822
   Temperature    (K)  =    250.995196       278.852521
   Pressure       (GPa) =    1.346239       1.320900
  ** Time :          0.70000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.863431       4.587583
   Potential energy  (eV) = -360.191387    -359.917139
   Total energy    (eV) = -355.327957    -355.329555
   Temperature    (K)  =    298.612220       281.675335
   Pressure       (GPa) =    1.216039       1.305919
  ** Time :          0.80000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.320929       4.554252
   Potential energy  (eV) = -359.647878    -359.883481
   Total energy    (eV) = -355.326949    -355.329229
   Temperature    (K)  =    265.302918       279.628783
   Pressure       (GPa) =    1.351352       1.311598
  ** Time :          0.90000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.522857       4.550763
   Potential energy  (eV) = -359.851705    -359.879950
   Total energy    (eV) = -355.328849    -355.329187
   Temperature    (K)  =    277.701148       279.414602
   Pressure       (GPa) =    1.371274       1.318229
  ** Time :          1.00000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    5.107191       4.606406
   Potential energy  (eV) = -360.436212    -359.935577
   Total energy    (eV) = -355.329022    -355.329171
   Temperature    (K)  =    313.578974       282.831039
   Pressure       (GPa) =    1.310441       1.317450
  ** Time :          1.10000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.704611       4.615334
   Potential energy  (eV) = -360.035166    -359.944630
   Total energy    (eV) = -355.330555    -355.329296
   Temperature    (K)  =    288.860775       283.379197
   Pressure       (GPa) =    1.225033       1.309049
  ** Time :          1.20000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.537107       4.608815
   Potential energy  (eV) = -359.866478    -359.938117
   Total energy    (eV) = -355.329370    -355.329303
   Temperature    (K)  =    278.576132       282.978941
   Pressure       (GPa) =    1.216535       1.301339
  ** Time :          1.30000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.509535       4.601178
   Potential energy  (eV) = -359.839552    -359.930535
   Total energy    (eV) = -355.330017    -355.329358
   Temperature    (K)  =    276.883221       282.510040
   Pressure       (GPa) =    1.428348       1.311109
  ** Time :          1.40000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.539127       4.596746
   Potential energy  (eV) = -359.867733    -359.926050
   Total energy    (eV) = -355.328606    -355.329304
   Temperature    (K)  =    278.700135       282.237904
   Pressure       (GPa) =    1.311772       1.311156
  ** Time :          1.50000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.960363       4.620987
   Potential energy  (eV) = -360.288953    -359.950243
   Total energy    (eV) = -355.328590    -355.329256
   Temperature    (K)  =    304.563800       283.726297
   Pressure       (GPa) =    1.249788       1.307065
  ** Time :          1.60000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.953894       4.641793
   Potential energy  (eV) = -360.284236    -359.971118
   Total energy    (eV) = -355.330342    -355.329324
   Temperature    (K)  =    304.166637       285.003818
   Pressure       (GPa) =    1.251144       1.303570
  ** Time :          1.70000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.454269       4.630763
   Potential energy  (eV) = -359.787491    -359.960316
   Total energy    (eV) = -355.333223    -355.329554
   Temperature    (K)  =    273.489881       284.326528
   Pressure       (GPa) =    1.392238       1.308786
  ** Time :          1.80000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.734135       4.636506
   Potential energy  (eV) = -360.065482    -359.966159
   Total energy    (eV) = -355.331347    -355.329653
   Temperature    (K)  =    290.673558       284.679140
   Pressure       (GPa) =    1.318716       1.309338
  ** Time :          1.90000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.523277       4.630546
   Potential energy  (eV) = -359.852858    -359.960196
   Total energy    (eV) = -355.329582    -355.329649
   Temperature    (K)  =    277.726938       284.313235
   Pressure       (GPa) =    1.348272       1.311387
  ** Time :          2.00000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.333841       4.615711
   Potential energy  (eV) = -359.665770    -359.945474
   Total energy    (eV) = -355.331929    -355.329763
   Temperature    (K)  =    266.095709       283.402359
   Pressure       (GPa) =    1.324979       1.312066
  ** Time :          2.10000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.186764       4.595285
   Potential energy  (eV) = -359.522134    -359.925315
   Total energy    (eV) = -355.335370    -355.330030
   Temperature    (K)  =    257.065238       282.148210
   Pressure       (GPa) =    1.405459       1.316514
  ** Time :          2.20000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.278477       4.580885
   Potential energy  (eV) = -359.613167    -359.911127
   Total energy    (eV) = -355.334690    -355.330242
   Temperature    (K)  =    262.696377       281.264036
   Pressure       (GPa) =    1.305801       1.316027
  ** Time :          2.30000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.672213       4.584855
   Potential energy  (eV) = -360.003621    -359.915148
   Total energy    (eV) = -355.331409    -355.330293
   Temperature    (K)  =    286.871548       281.507841
   Pressure       (GPa) =    1.335098       1.316856
  ** Time :          2.40000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.459570       4.579635
   Potential energy  (eV) = -359.789240    -359.909902
   Total energy    (eV) = -355.329670    -355.330267
   Temperature    (K)  =    273.815411       281.187323
   Pressure       (GPa) =    1.343519       1.317967
  ** Time :          2.50000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.223575       4.565393
   Potential energy  (eV) = -359.557718    -359.895815
   Total energy    (eV) = -355.334143    -355.330422
   Temperature    (K)  =    259.325429       280.312847
   Pressure       (GPa) =    1.421543       1.322110
  ** Time :          2.60000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.567137       4.565460
   Potential energy  (eV) = -359.901723    -359.896042
   Total energy    (eV) = -355.334586    -355.330582
   Temperature    (K)  =    280.419928       280.316966
   Pressure       (GPa) =    1.342257       1.322885
  ** Time :          2.70000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.485196       4.562487
   Potential energy  (eV) = -359.811025    -359.892893
   Total energy    (eV) = -355.325828    -355.330406
   Temperature    (K)  =    275.388825       280.134442
   Pressure       (GPa) =    1.439400       1.327200
  ** Time :          2.80000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.435513       4.557952
   Potential energy  (eV) = -359.757415    -359.888055
   Total energy    (eV) = -355.321902    -355.330102
   Temperature    (K)  =    272.338267       279.856007
   Pressure       (GPa) =    1.323245       1.327059
  ** Time :          2.90000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.642148       4.560856
   Potential energy  (eV) = -359.973073    -359.890986
   Total energy    (eV) = -355.330924    -355.330131
   Temperature    (K)  =    285.025609       280.034269
   Pressure       (GPa) =    1.274367       1.325242
  ** Time :          3.00000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.265871       4.551023
   Potential energy  (eV) = -359.600521    -359.881304
   Total energy    (eV) = -355.334650    -355.330281
   Temperature    (K)  =    261.922352       279.430539
   Pressure       (GPa) =    1.327419       1.325315
  ** Time :          3.10000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.616313       4.553129
   Potential energy  (eV) = -359.946529    -359.883408
   Total energy    (eV) = -355.330216    -355.330279
   Temperature    (K)  =    283.439304       279.559854
   Pressure       (GPa) =    1.279239       1.323828
  ** Time :          3.20000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.430816       4.549307
   Potential energy  (eV) = -359.748906    -359.879205
   Total energy    (eV) = -355.318090    -355.329898
   Temperature    (K)  =    272.049889       279.325167
   Pressure       (GPa) =    1.390784       1.325921
  ** Time :          3.30000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.553003       4.549419
   Potential energy  (eV) = -359.881283    -359.879268
   Total energy    (eV) = -355.328280    -355.329849
   Temperature    (K)  =    279.552134       279.332045
   Pressure       (GPa) =    1.294322       1.324963
  ** Time :          3.40000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.226615       4.539924
   Potential energy  (eV) = -359.561384    -359.869918
   Total energy    (eV) = -355.334769    -355.329994
   Temperature    (K)  =    259.512091       278.749105
   Pressure       (GPa) =    1.333323       1.325209
  ** Time :          3.50000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.174948       4.529497
   Potential energy  (eV) = -359.498406    -359.859304
   Total energy    (eV) = -355.323458    -355.329807
   Temperature    (K)  =    256.339759       278.108838
   Pressure       (GPa) =    1.289846       1.324199
  ** Time :          3.60000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.753951       4.535731
   Potential energy  (eV) = -360.067266    -359.865080
   Total energy    (eV) = -355.313315    -355.329349
   Temperature    (K)  =    291.890235       278.491655
   Pressure       (GPa) =    1.254116       1.322252
  ** Time :          3.70000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    5.003134       4.548364
   Potential energy  (eV) = -360.325466    -359.877523
   Total energy    (eV) = -355.322332    -355.329159
   Temperature    (K)  =    307.189952       279.267284
   Pressure       (GPa) =    1.166393       1.318039
  ** Time :          3.80000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.528604       4.547844
   Potential energy  (eV) = -359.863431    -359.877152
   Total energy    (eV) = -355.334827    -355.329309
   Temperature    (K)  =    278.054021       279.235356
   Pressure       (GPa) =    1.197968       1.314880
  ** Time :          3.90000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.372134       4.543338
   Potential energy  (eV) = -359.701713    -359.872654
   Total energy    (eV) = -355.329579    -355.329316
   Temperature    (K)  =    268.446829       278.958727
   Pressure       (GPa) =    1.355995       1.315934
  ** Time :          4.00000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.299306       4.537238
   Potential energy  (eV) = -359.611232    -359.866118
   Total energy    (eV) = -355.311926    -355.328881
   Temperature    (K)  =    263.975276       278.584141
   Pressure       (GPa) =    1.266493       1.314698
  ** Time :          4.10000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.514512       4.536683
   Potential energy  (eV) = -359.835677    -359.865376
   Total energy    (eV) = -355.321165    -355.328693
   Temperature    (K)  =    277.188808       278.550109
   Pressure       (GPa) =    1.248993       1.313095
  ** Time :          4.20000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.906423       4.545487
   Potential energy  (eV) = -360.237389    -359.874233
   Total energy    (eV) = -355.330965    -355.328747
   Temperature    (K)  =    301.251958       279.090629
   Pressure       (GPa) =    1.297588       1.312726
  ** Time :          4.30000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.079880       4.534659
   Potential energy  (eV) = -359.416440    -359.863587
   Total energy    (eV) = -355.336560    -355.328928
   Temperature    (K)  =    250.502602       278.425791
   Pressure       (GPa) =    1.391234       1.314552
  ** Time :          4.40000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.787542       4.540406
   Potential energy  (eV) = -360.115809    -359.869319
   Total energy    (eV) = -355.328267    -355.328913
   Temperature    (K)  =    293.952729       278.778676
   Pressure       (GPa) =    1.238217       1.312817
  ** Time :          4.50000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.918297       4.548804
   Potential energy  (eV) = -360.242147    -359.877604
   Total energy    (eV) = -355.323850    -355.328801
   Temperature    (K)  =    301.980984       279.294283
   Pressure       (GPa) =    1.236188       1.311114
  ** Time :          4.60000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.764147       4.553485
   Potential energy  (eV) = -360.092869    -359.882284
   Total energy    (eV) = -355.328722    -355.328799
   Temperature    (K)  =    292.516263       279.581717
   Pressure       (GPa) =    1.228843       1.309326
  ** Time :          4.70000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.777889       4.558260
   Potential energy  (eV) = -360.110886    -359.887148
   Total energy    (eV) = -355.332998    -355.328888
   Temperature    (K)  =    293.359989       279.874872
   Pressure       (GPa) =    1.269080       1.308469
  ** Time :          4.80000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.666872       4.560522
   Potential energy  (eV) = -359.998308    -359.889464
   Total energy    (eV) = -355.331435    -355.328942
   Temperature    (K)  =    286.543651       280.013805
   Pressure       (GPa) =    1.265617       1.307577
  ** Time :          4.90000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.972379       4.568928
   Potential energy  (eV) = -360.308457    -359.898015
   Total energy    (eV) = -355.336078    -355.329087
   Temperature    (K)  =    305.301600       280.529882
   Pressure       (GPa) =    1.144170       1.304242
  ** Time :          5.00000 ps :
   Properties:                Instantaneous    Averaged
   Kinetic energy (eV) =    4.646897       4.570487
   Potential energy  (eV) = -359.980471    -359.899664
   Total energy    (eV) = -355.333574    -355.329177
   Temperature    (K)  =    285.317175       280.625628
   Pressure       (GPa) =    1.276708       1.303691

  Peak dynamic memory used =    0.77 MB

  Timing analysis for GULP :

--------------------------------------------------------------------------------
  Task / Subroutine                                        Time (Seconds)
--------------------------------------------------------------------------------
  Calculation of real space energy and derivatives             228.5781
  Calculation of many-body energy and derivatives             234.7500
  Global summation overhead                                     0.0156
--------------------------------------------------------------------------------
  Total CPU time                                              464.6094
--------------------------------------------------------------------------------

  GULP trajectory file written as B2.trg

  Job Finished at 21:28.28 16th February 2012

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1楼 2012-02-17 08:22:52

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★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感谢参与，应助指数 +1
jiaoyixiong(金币+1): 2012-03-13 07:58:58
txf10: 金币+5, ★有帮助 2012-03-17 15:07:33
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如果会编程那样就快了，如果不会你就自己手动了

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