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?) <div><img src="data:;base64,#     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
        51           25.500000         0.022814834       533.655279895       -30.928896382       -30.918823913        16.784340633
        52           26.000000         0.018938983       442.996338417       -30.926052325       -30.918770031        15.304549404
        53           26.500000         0.014418254       337.253269241       -30.923445339       -30.918729325        14.805198389
        54           27.000000         0.015170234       354.842624982       -30.921364682       -30.918702125        16.363813853
        55           27.500000         0.016537692       386.828436081       -30.921963414       -30.918726017        16.505006983
        56           28.000000         0.021432141       501.313104636       -30.924036729       -30.918767132        15.006432434
        57           28.500000         0.020094654       470.028311950       -30.927009100       -30.918815046        14.709207099
        58           29.000000         0.024916548       582.815862278       -30.928569368       -30.918839745        16.398643060
        59           29.500000         0.024390930       570.521290933       -30.929480121       -30.918863271        16.877570490
        60           30.000000         0.022285451       521.272629565       -30.929120253       -30.918862558        15.212381490
        61           30.500000         0.021171443       495.215185569       -30.928116165       -30.918834374        16.734100714
        62           31.000000         0.023884755       558.681488929       -30.926200347       -30.918800864        16.928557440
        63           31.500000         0.028095116       657.164830110       -30.924018663       -30.918758707        16.494085561
        64           32.000000         0.023998023       561.330917713       -30.922110305       -30.918714118        16.622274338
        65           32.500000         0.022179714       518.799367442       -30.920931953       -30.918685241        16.695032866
        66           33.000000         0.023301870       545.047390790       -30.921534440       -30.918706204        16.470416723
        67           33.500000         0.025975966       607.596409615       -30.924245180       -30.918751928        16.359547559
        68           34.000000         0.026798580       626.837931733       -30.927140409       -30.918803152        16.518399710
        69           34.500000         0.031388065       734.189268639       -30.929418744       -30.918849588        16.361520411
        70           35.000000         0.022209972       519.507123548       -30.929393117       -30.918850181        17.034392762
        71           35.500000         0.019807861       463.320021395       -30.929334074       -30.918855047        16.903424583
        72           36.000000         0.021698149       507.535207851       -30.928134595       -30.918832324        16.841720740
        73           36.500000         0.015489110       362.301352044       -30.926587556       -30.918800734        16.589390847
        74           37.000000         0.012589578       294.479225852       -30.924919501       -30.918767192        16.279316176
        75           37.500000         0.014704322       343.944591246       -30.924192470       -30.918756118        16.512088724
        76           38.000000         0.014884612       348.161721110       -30.924073103       -30.918776489        16.584421562
        77           38.500000         0.013903248       325.206908287       -30.923578979       -30.918779337        16.467418827
        78           39.000000         0.014976944       350.321434670       -30.922403650       -30.918753787        14.701847905
        79           39.500000         0.014952300       349.744980813       -30.923789895       -30.918798766        17.031029065
        80           40.000000         0.018940109       443.022681882       -30.925898895       -30.918865884        16.999844735
        81           40.500000         0.019437498       454.656963510       -30.927504904       -30.918916999        16.735421547
        82           41.000000         0.012413943       290.371005577       -30.928207774       -30.918939101        16.523572125
        83           41.500000         0.015876445       371.361388389       -30.927144915       -30.918924448        16.573483653
        84           42.000000         0.016922455       395.828314088       -30.925959188       -30.918895801        16.608887447
        85           42.500000         0.016768778       392.233692573       -30.925334724       -30.918880037        14.796398303
        86           43.000000         0.015488925       362.297013379       -30.924641221       -30.918867095        16.885545248
        87           43.500000         0.014780625       345.729387975       -30.924175812       -30.918855651        16.450236652
        88           44.000000         0.020859199       487.911562041       -30.923827360       -30.918846215        16.466337651
        89           44.500000         0.020192448       472.315785374       -30.924071269       -30.918850864        16.652691375
        90           45.000000         0.017060442       399.055941747       -30.924791252       -30.918863253        16.441308378
        91           45.500000         0.015076142       352.641724764       -30.925382489       -30.918872000        16.931200095
        92           46.000000         0.015097704       353.146084342       -30.926968800       -30.918879901        16.961400579
        93           46.500000         0.014945219       349.579346488       -30.928200061       -30.918881498        14.896895970
        94           47.000000         0.015564547       364.065871686       -30.929170154       -30.918883253        14.815179637
        95           47.500000         0.021165789       495.082941682       -30.930439393       -30.918891130        16.238155864
        96           48.000000         0.026964833       630.726717661       -30.931894361       -30.918905508        14.539914905
        97           48.500000         0.028395732       664.196468950       -30.932751427       -30.918912362        16.332587998
        98           49.000000         0.033664584       787.438689207       -30.932851322       -30.918892997        16.089666652
        99           49.500000         0.028477379       666.106249442       -30.931013732       -30.918827010        14.560355951
       100           50.000000         0.029036351       679.180998482       -30.929661487       -30.918753948        16.313114057
       101           50.500000         0.028855418       674.948859079       -30.929808706       -30.918728649        14.678682357
       102           51.000000         0.025517069       596.862489213       -30.930897133       -30.918759976        14.470061609
       103           51.500000         0.021908012       512.444054832       -30.932471481       -30.918823618        14.461216923
       104           52.000000         0.019697987       460.749984148       -30.933691531       -30.918886930        16.112700893
       105           52.500000         0.028736356       672.163898789       -30.933854009       -30.918912113        16.030174229
       106           53.000000         0.025521281       596.960994836       -30.932772224       -30.918908085        15.879605342
       107           53.500000         0.026359450       616.566384864       -30.931522008       -30.918889598        17.453191434
       108           54.000000         0.021993741       514.449315646       -30.930584133       -30.918880663        17.222731393
       109           54.500000         0.020902229       488.918074123       -30.929433405       -30.918874474        19.245896317
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src="data:chemical/x-gamess-input;base64,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alt=""></div><div># 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 </div><div> </div><div> </div><div> </div><div> </div> Cheers Tue