[CP2K-user] The temperature I get is different from what I set when do massive and global thermostat.

汤羽 tangshua... at gmail.com
Fri Mar 26 14:16:33 UTC 2021


Dears cp2k's users,
      I'm doing a vibration analysis exercise.When I did massive and global 
thermostat, the temperature I get is different from what I set. Could you 
tell me what causes this error? I would appreciate you generous help. The 
input and output file are listed as follow.
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#     Step Nr.          Time[fs]        Kin.[a.u.]          Temp[K]            Pot.[a.u.]        Cons Qty[a.u.]        UsedTime[s]
         0            0.000000         0.046051037       323.150000000      -157.527640663      -157.481589625         0.000000000
         1            0.500000         3.908676937     27428.024080676      -162.675146417      -158.759335072        49.142478947
         2            1.000000         7.517229119     52750.008407690      -166.065590346      -158.526804210        23.004235169
         3            1.500000         9.158203195     64265.075316380      -167.638031783      -158.439816505        21.677692459
         4            2.000000        10.039282178     70447.795442786      -168.516912025      -158.413141609        21.387424881
         5            2.500000        10.529847813     73890.199680036      -169.021862503      -158.399432598        21.880557506
         6            3.000000        10.784212551     75675.131585423      -169.302009716      -158.395861024        21.737459717
         7            3.500000        10.861707959     76218.933477192      -169.401309676      -158.392372993        24.016111279
         8            4.000000        10.809912739     75855.475313059      -169.335356588      -158.348047085       198.383036459
         9            4.500000        10.771492735     75585.873903972      -169.268070915      -158.294197977       209.849483772
        10            5.000000        10.804909475     75820.366337178      -169.347406841      -158.303217011       207.804323329
        11            5.500000        10.854518919     76168.486439705      -169.488042362      -158.361460824        42.778881927
        12            6.000000        10.856830242     76184.705491525      -169.521725282      -158.364519886        26.460302965
        13            6.500000        10.745966368     75406.749915361      -169.440341642      -158.372218069        22.711244425
        14            7.000000        10.557058892     74081.145658859      -169.238665468      -158.329573922        23.841668160
        15            7.500000        10.689373656     75009.626725072      -169.432841875      -158.366038340        26.134372671
        16            8.000000        10.765287632     75542.331369982      -169.505037284      -158.342377703       208.476556450
        17            8.500000        10.250217413     71927.973211924      -168.803142821      -158.122458817        51.776937462
        18            9.000000        10.727812456     75279.360025407      -169.504883956      -158.314371815        35.195709554
        19            9.500000        10.665389976     74841.328098061      -169.425439595      -158.261104651        50.811026160
        20           10.000000        10.473706977     73496.247396175      -169.259269092      -158.250682161        40.699486109
        21           10.500000        10.299124901     74763.276766822      -169.130832444      -158.781400609       213.984380392
        22           11.000000         9.920211077     72012.670346932      -168.860779856      -158.860113073        44.866142800
        23           11.500000         9.777413743     70976.077749068      -168.658643739      -158.752159146        33.343056263
        24           12.000000         9.981744714     72459.354541249      -168.845825961      -158.690378928        33.883929178
        25           12.500000         9.584853256     69578.245108936      -168.409146131      -158.592430225        32.981460851
        26           13.000000         9.712677577     70506.145796612      -168.685963114      -158.693454660        31.648303411
        27           13.500000         9.832051668     71372.704677911      -168.850940062      -158.681589590        28.599726567
        28           14.000000         9.939108751     72149.852096188      -169.013396732      -158.698751429        29.888119432
        29           14.500000         9.991265008     72528.464138321      -169.105335775      -158.700811860        30.701693698
        30           15.000000         9.916930380     71988.855153161      -169.049573853      -158.682314148       199.698286225
        31           15.500000         9.778059217     70980.763363639      -168.927652007      -158.635191397       201.062114822
        32           16.000000         9.582785129     69563.232184820      -168.817234590      -158.690313340       192.567307748
        33           16.500000         9.418938432     68373.838324917      -168.626404847      -158.634118958       201.306414181
        34           17.000000         9.646887441     70028.562871909      -169.000783642      -158.742221989        47.051935927
        35           17.500000         9.744503719     70737.177717616      -169.029021684      -158.640069415       201.610479234
        36           18.000000         9.736207112     70676.951096610      -169.110437502      -158.661420091       198.860224013
        37           18.500000         9.739200312     70698.679293644      -169.155192297      -158.659798292       202.855988491
        38           19.000000         9.634523562     69938.811159390      -169.167050118      -158.733892766        33.765299235
        39           19.500000         9.434504389     68486.834520401      -168.969684932      -158.711295752       208.498859831
        40           20.000000         9.461096553     68679.872016724      -168.969924069      -158.646707710       195.630202564
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