[CP2K-user] Does this simulation of ethanol look reasonable?
Tue Boesen
aly... at gmail.com
Mon Jun 7 18:17:23 UTC 2021
Could anyone tell me whether this simulation of ethanol looks reasonable?
Looking at the data I think it looks pretty good, but I have basically no
experience with cp2k, and before I commit tons of compute time into a long
simulation I want to be sure it looks reasonable.
I'm a bit concerned about whether a 10 angstrom box is big enough, and also
whether the connection to the heatbath is good enough (the fluctuation in
temperature looks rather big to me, but maybe that is normal?)
# Step Nr. Time[fs] Kin.[a.u.]
Temp[K] Pot.[a.u.] Cons Qty[a.u.] UsedTime[s]
0 0.000000 0.021376004
500.000000000 -30.940317194 -30.918941191 0.000000000
1 0.500000 0.023224233
543.231401404 -30.940119066 -30.918931091 70.380063602
2 1.000000 0.020716932
484.583853965 -30.939192451 -30.918898445 14.650779860
3 1.500000 0.026318366
615.605389651 -30.938262651 -30.918868348 14.679688383
4 2.000000 0.027799110
650.241045161 -30.937448915 -30.918855571 15.198169548
5 2.500000 0.027660763
647.005019284 -30.936593313 -30.918849111 14.841158615
6 3.000000 0.022735293
531.794754543 -30.935269226 -30.918840364 14.707405200
7 3.500000 0.021549990
504.069663507 -30.933753820 -30.918844455 17.819528143
8 4.000000 0.023745544
555.425245169 -30.933337563 -30.918863664 17.658549358
9 4.500000 0.027089257
633.637089807 -30.932330631 -30.918863587 18.580919243
10 5.000000 0.031060550
726.528471864 -30.930217645 -30.918820266 16.731350143
11 5.500000 0.019119431
447.217162434 -30.927550718 -30.918772429 18.460341773
12 6.000000 0.018676019
436.845432801 -30.924256455 -30.918713552 18.716260576
13 6.500000 0.015292120
357.693614720 -30.922296417 -30.918684711 19.135588854
14 7.000000 0.010296307
240.837967730 -30.921884299 -30.918678495 17.015131364
15 7.500000 0.011377256
266.122159048 -30.923115264 -30.918695367 17.126720321
16 8.000000 0.013810285
323.032435092 -30.925573507 -30.918739249 15.069220611
17 8.500000 0.017993869
420.889453203 -30.928950586 -30.918800359 16.749625202
18 9.000000 0.023493290
549.524848163 -30.931894421 -30.918863917 16.821272528
19 9.500000 0.027637351
646.457402871 -30.933740687 -30.918914926 17.188129979
20 10.000000 0.028564011
668.132627952 -30.932546594 -30.918915654 15.354165585
21 10.500000 0.025901171
605.846911401 -30.928863623 -30.918845819 15.188832567
22 11.000000 0.021792507
509.742308093 -30.924277364 -30.918729892 15.298574965
23 11.500000 0.021740825
508.533444875 -30.918497617 -30.918570726 15.158717403
24 12.000000 0.020364857
476.348563766 -30.915412782 -30.918494449 17.041799575
25 12.500000 0.014304198
334.585419519 -30.914997338 -30.918513326 16.731572510
26 13.000000 0.015488610
362.289662620 -30.917401069 -30.918601374 17.047595033
27 13.500000 0.029912429
699.673081305 -30.922531836 -30.918750480 18.810974613
28 14.000000 0.030645453
716.819054732 -30.927244620 -30.918848999 20.971334974
29 14.500000 0.026322114
615.693058558 -30.929107013 -30.918861725 17.865035105
30 15.000000 0.029767970
696.294089221 -30.929894599 -30.918845634 16.090579050
31 15.500000 0.031914475
746.502386829 -30.928936625 -30.918807023 18.039594289
32 16.000000 0.034386378
804.321948556 -30.927205313 -30.918761162 18.475068174
33 16.500000 0.029580887
691.918087683 -30.924148922 -30.918697027 22.790878445
34 17.000000 0.026236345
613.686859404 -30.920952248 -30.918643056 31.747649701
35 17.500000 0.023444683
548.387897652 -30.919177000 -30.918623766 31.233359967
36 18.000000 0.020361725
476.275306478 -30.917832952 -30.918623325 27.257922515
37 18.500000 0.025192476
589.270023978 -30.919488465 -30.918663960 13.011880877
38 19.000000 0.024394591
570.606917360 -30.920918507 -30.918696497 14.501670159
39 19.500000 0.025749032
602.288254018 -30.922315810 -30.918715725 15.472510641
40 20.000000 0.023217615
543.076597487 -30.924107518 -30.918720558 16.604667703
41 20.500000 0.026406585
617.668887597 -30.924954783 -30.918703724 15.846752299
42 21.000000 0.021198485
495.847719139 -30.925578362 -30.918717204 16.265199743
43 21.500000 0.023181559
542.233225056 -30.926622212 -30.918749797 16.661888225
44 22.000000 0.028405249
664.419082909 -30.927727963 -30.918786325 16.089674913
45 22.500000 0.025794111
603.342689643 -30.927829051 -30.918789630 16.158307827
46 23.000000 0.017598190
411.634250548 -30.927668678 -30.918799253 16.516013595
47 23.500000 0.018796061
439.653288341 -30.929161299 -30.918866181 16.486988398
48 24.000000 0.019956732
466.802232911 -30.930659444 -30.918919863 16.900500989
49 24.500000 0.025465192
595.649032497 -30.931430494 -30.918928094 14.738103371
50 25.000000 0.021128028
494.199666633 -30.930759414 -30.918880075 15.576921824
Cheers
Tue
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