[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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