Example: MD for a box of water

Download H2O_nreac.run

#!/bin/sh
# ===== H2O_nreac.run =====
# Performs a non-reactive run followed by another non-reactive run with seamless
# restart (preserving the bonds from the first run), and finally a reactive run.
# The MD is restarted both times, ensuring a continuous trajectory.
# ========================

AMS_JOBNAME=nonreactive-1 "$ADFBIN/ams" << EOF
Task MolecularDynamics

MolecularDynamics
    nSteps 400
    TimeStep 0.25
    Thermostat Type=berendsen Tau=100 Temperature=298
    Trajectory SamplingFreq=10
    Checkpoint Frequency=10
    Preserve Momentum=false
    InitialVelocities
        Type Input
        Values
             -0.0059899739234479    -0.000563982181395221      0.00254653358228794
           -0.000431105473401478      -0.0205247966206366       0.0259068399434891
             0.00406804923273897       0.0110291345313553     -0.00739097529898254
             0.00475565658726746      0.00162149743035691     -0.00137181919285526
              0.0105390625227322     -0.00630755336607633       0.0253693939760349
            0.000719696895969714       0.0109599612310464       0.0192862310493652
              0.0023402800347007     0.000698891322144097      0.00430561833296819
             -0.0149651268374169    -0.000714463477884185       0.0120302434455857
               0.011657266823028       0.0145924333704872     -0.00228411447131702
             0.00145001682114244    -0.000497874763471383     -0.00226517649386048
              0.0148882262315932       0.0074356199219745      0.00665404172645738
           -0.000828437527712737      0.00495088994430322     -0.00650838086103808
            0.000469027662223915     -0.00155372503393774     -0.00116661262239136
             -0.0132995791677687       0.0091683982114687      -0.0298696871710542
              0.0264988165615999      -0.0104068241380455      0.00825704489351685
             -0.0026673957922422     -0.00214568250454264     0.000466152907027683
             -0.0217289411273173      -0.0117848426716407       -0.010309520637203
            -0.00371493456464026        0.022478314473015      0.00929717685285523
            -0.00288010518202767     -0.00537091002665771     -0.00560176513173606
             -0.0114930265924296     -0.00386229979730589        0.013969612035668
            -0.00408930837636387      0.00615640721974705     -0.00918136408414744
            -0.00196700727826185      0.00558293460078635     -0.00707843961043217
             -0.0237218665766039       0.0262111488644654      -0.0260605798468897
             -0.0109722839633971      0.00251808663310584     -0.00415190943266376
             0.00276985100915802     0.000422293735745259      0.00436988368593433
             -0.0173308366130949      0.00399974400555245     -0.00450925273555592
            -0.00213897142269114       0.0118307967554348       0.0175497678318553
             0.00488503260403748      0.00481816347814477      0.00384500555556518
            -0.00455763971478825     -0.00240261937400494       0.0205302373531976
            0.000615866246350896     -0.00647316172999629     -0.00433198874680448
            -0.00142137158028497     -0.00159074397543576      0.00114785050588453
              -0.012313854530277       0.0141556910858698      -0.0022535214588592
              0.0201564878052398     -0.00354425677092598      0.00655531382131429
            0.000274490143352757      0.00162775171220787      0.00735013121453096
            -0.00402681777456575     -0.00770807007729979     -0.00797952457253762
            -0.00514889640774414      -0.0053670264283538       0.0206045274968081
             0.00531282911285352      0.00729111359756625      -0.0034823207589109
            -0.00969265437664011      0.00021451547936274     -0.00398276209734298
             -0.0130650416820483       -0.002110202577947    -0.000360083378831628
             0.00309518033807734    -0.000183100056135765      0.00159418579514784
              0.0164492405206864     -0.00498514195094422      0.00343882658300069
              0.0205977144936429      0.00026078911637271      0.00894586388883187
            -0.00144893227584867      0.00147095692666956      -0.0040032990791541
             0.00174251211754213     -0.00741527268686891      0.00472281496033606
             0.00180377188865571     -0.00588698850365154    -0.000919003576702483
           -0.000283334200570887    -0.000145275677056497     -0.00421208973886907
            0.000863958038949724      0.00166769764459628     -0.00281106728633073
            -0.00307741335081699      -0.0137641270688889     -0.00264830575904015
              0.0010582364850405      0.00575622815257701     -0.00391425248010493
             -0.0036914106851526      0.00317335006261883       0.0123550092108778
              0.0152848437820808      0.00166282208784977       0.0109649740354215
             0.00193911202678155     -0.00128003893056017      0.00166734785485744
             -0.0260465005322697     0.000414390597365975    -0.000979358750921489
             -0.0247473909032773      0.00451412939157569      -0.0110429649501915
            -0.00373569078714653      0.00135363134393921    -8.50782567214242e-05
              0.0203037051195346       0.0220100434085945       0.0118367393040437
            -0.00143618537071644     -0.00732233851710943       0.0132897618217895
            -0.00287850895847189     0.000165289109367721    -0.000752799452647814
             -0.0204054098753368      0.00276850275618951      0.00627127293197408
             -0.0275506839276456     -0.00299382904256973        0.006057122027321
            -0.00315775991718606     -0.00285589697650063     -0.00211528168524511
             0.00406335706918919       0.0207366564533095     -0.00378647702533058
             0.00464925536504116      -0.0110661191280521      0.00704463846011185
            -0.00287122404067069     -0.00659144984715566      0.00153397812783777
             -0.0270900590400874      0.00284760012395913      -0.0051549859100684
             -0.0214323406927641      0.00539368396807894      0.00197283015789141
             0.00317390875289835     -0.00479354694236706      0.00674277366185149
               0.011027867252244        0.018100594392504       0.0193603000577081
             -0.0258207643232886      -0.0109840036300863       0.0259218240866092
             0.00587452771654934     -0.00194526628318532     -0.00534769981069709
             0.00702431447236888      0.00547353367349014      -0.0129539591664327
             0.00276000878423553      -0.0151181627253394      0.00609499292377385
             0.00682338896669813      0.00146594243873814     -0.00207261084510165
              0.0100017321263626      -0.0143708605419434       -0.016222575865942
             0.00997790716962518     -0.00309625635351392       0.0218100381575169
             0.00176208741660859     -0.00241530744868861     0.000420546757437626
             0.00681902448160903       -0.012579367412113       0.0249042731773585
             0.00242548515478527      -0.0172154446327016      -0.0166914059864815
           -0.000274519139708679     -0.00216510974464631     0.000672624029726182
              0.0090798886887753     -0.00106828341803669     -0.00656197144042203
              0.0205473024498499      0.00711700805364694      0.00288523501674141
            -0.00265911575587491      -0.0034112956988526    -0.000504967233042288
             0.00983814522147985      -0.0141685888497776      0.00576667290310015
            -0.00714778577280311      -0.0399730442486605      -0.0198948425723455
             0.00397445123562473     -0.00809313782196087      0.00337629569504088
              0.0159813598470303       0.0221782229123326       0.0132725253584602
             -0.0103157296848654       0.0103666248232739      -0.0187496691038956
              0.0016872208746025      0.00176727018409532    -7.53828765667123e-05
             -0.0156148279522742      -0.0102583993271141    -0.000495434883706628
             0.00131901343314848      -0.0103614919606225     0.000157843321437075
            -0.00197570741953922     -0.00286299205705041     -0.00194697904680066
             0.00555437825750325      0.00524791279283843     -0.00130439676846446
              0.0136313365157891      0.00986267515255123       0.0092342145193872
             0.00317064273737243      0.00118320033745266      0.00293285619886148
             0.00810488105579407      -0.0121688285268978     -0.00155787759528792
           -0.000618489337673331     -0.00680964323912432      -0.0020633996306909
            0.000898302527620131     -0.00472961633860583      0.00180879192968433
             -0.0159079108883942       0.0154277415895326      0.00316751043573864
              0.0173407333686426     -0.00523910823482129       0.0158419495167533
            0.000799055161826693     -0.00133769908160497     0.000336479788304331
             -0.0104365022346619       0.0151080649757856     -0.00464819059456135
              0.0150378236677401     -0.00141636396832463     -0.00185937301200896
             0.00455877721877166     -0.00596498127457087    -0.000887960084908805
              0.0202279468761541      -0.0117476717379278     -0.00773203558691183
              0.0148563415246251       0.0049475027511266      -0.0190033782534978
            -0.00285916905993264      0.00204678016369959      0.00414595446575357
             0.00338817315065802    -1.07155341662426e-05     -0.00243078339740009
            0.000113632769719845     -0.00213413632120429    -0.000101636199831873
             0.00894703189814362     -0.00600782802532025     0.000819021418602647
            -0.00979320771014374      -0.0199899985051431      -0.0151661454726701
             -0.0162386235812503      0.00278326052259202     -0.00388311263085439
           -0.000579813439433722      0.00255796876453785      0.00117955457702593
              0.0126196950759357      0.00111764434986012     -0.00392087961707936
             -0.0150366961453414     -0.00729803430737917     -0.00899088676086057
            -0.00108331365281866      0.00437136916397301     -0.00108723278901393
            -0.00310654055766473      0.00705510636443435      -0.0117694549634536
            -0.00576747707218036       0.0211272138657592    -0.000549914371566367
           -0.000399692788219486      0.00212858461295469    -0.000292057353603761
             0.00936257144094874     -0.00855135074422302      0.00653315174717524
            0.000233701941141489     -0.00530548137458955       0.0148099309319652
             0.00564228027861871    -0.000783614077440469     -0.00163456258526831
             -0.0311268455582949      -0.0104332453628515       0.0172001560495619
            -0.00575352622148765      -0.0374928452219662      0.00730182909124629
            -0.00113182577460293      0.00145904674493854       0.0015938089692417
             -0.0131429396419125      -0.0143013949141665     -0.00453922012535819
              -0.019019108715953      -0.0124702723134673    -0.000171772476867945
             0.00370506847093313     0.000854797877068311     -0.00184801331596832
             0.00587637746562712      -0.0050991565736949       0.0227577755314587
            -0.00702953073537208    -0.000507068945407492      0.00666625752678163
             0.00269206301248263     0.000488218719560299     -0.00610761542904672
             0.00580636079027613     -0.00279307469622695      0.00273630179988103
           -0.000255699976323811      -0.0222384236113754       0.0026582023928918
           -0.000149232556367004      0.00461269955666234     -0.00404482444371012
             -0.0102103580744355      -0.0223485902371738       0.0344673787261114
               0.010090544414028     -0.00341174538831705       0.0029565446330098
             0.00130425304283124     0.000540408682621947     -0.00277428394831672
            -0.00178875601660439      0.00451514296576973      0.00396359448641505
             0.00404261803449715       0.0090346101192232       0.0104299140026989
            -0.00348732585983984      -0.0125444644247751      0.00620797706820875
             -0.0150033694317308    -0.000440243403552051     -0.00105913236161863
             -0.0137848617210325      -0.0252476109804887      0.00411798522201561
            -0.00108723632739751      0.00194143863831412     -0.00105944578619425
            -0.00996732837990255       0.0086103928318852      -0.0292054368478174
             -0.0182431981025329       0.0165447569736482      0.00586134278529788
             0.00749103411234323     -0.00348009897152217     -0.00434964361657425
              0.0204860168437186      -0.0104224239186792       -0.020045001106441
            -0.00668130902774299      0.00481638719034696     -0.00726208447628998
            -0.00773116994801297     -0.00536232973073782      0.00338384314564427
            -0.00432729941898317       0.0291820537922611      -0.0283498131535437
             -0.0162407935596102    -8.84229004759256e-05      -0.0183727372765945
             0.00147591274547894      0.00183654036762342      0.00428374796241076
             0.00506594863580438     -0.00395871051003575       0.0036735876794744
            -0.00506983699699004    -0.000776188171732059       0.0024902650114817
             0.00217307096681538     -0.00445061234019488     -0.00293319087460505
              0.0202445558759876      0.00637030235719967      0.00534798801559133
             -0.0100071816911508     -0.00674602508828681       0.0308272393458696
            -0.00216361660952619      0.00358108365462182     -0.00046620933101546
             0.00709924629265163     -0.00346001433955418       0.0357506619805868
            -0.00181849465081177       0.0105578795759146      0.00198860441761128
             0.00577660407782111      0.00457753693268664     -0.00106810868739722
             0.00137560013815755     -0.00571044087528899      -0.0157547551736314
               0.015105087410765      0.00773596588525708      -0.0172315703687721
            0.000406239576145013     -0.00237288811546164     -0.00316651415264495
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              0.0116326411837376       0.0196935765576293      0.00111903454758164
              0.0026710993540311     -0.00833716781972708       0.0114814187441928
             0.00206871091145675       0.0253901934926015    -0.000183083599287273
             -0.0207976587549474       0.0101396269877434       0.0298981003141571
            -0.00454560027904756     -0.00341189503415768        0.001499785466584
            0.000953296585113917       0.0094918643721123     -0.00190034136079129
             -0.0281193375429956       0.0225790099426298       0.0146884648624762
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              0.0128306708088524       0.0124034578458226       -0.012485366807257
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             0.00912880416713786     -0.00650298390346115      0.00121334319449896
              0.0004796803067551     -0.00414919740486476      0.00511395789627683
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             -0.0204781210291495      0.00933176414994216      0.00595373012150137
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             -0.0065903543974673      0.00256658207089466      0.00518979345542719
              0.0140740828656783     -0.00716296236763253     -0.00397978710310703
              0.0014241689152988     -0.00101162805039269       0.0134500862872635
            -0.00412026599048119     -0.00302143854594993     0.000108715490506739
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              0.0347042433222599      -0.0171336343712848      -0.0253076566484434
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              -0.012862850130186     -0.00869450687595811      0.00474316787243219
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             0.00317562106181181     -0.00159031163331854     0.000542679435851425
            -0.00736469426608465      0.00891251035953697       0.0028023735645702
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           -9.44118746507896e-05    -0.000497409302384125     0.000803215798224902
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           -0.000626526980564421    -1.92055406410359e-05     0.000219328023580683
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             0.00423033266402412       -0.009746136351958    -0.000376327140550603
             0.00791451316033564       0.0138836348227882     -0.00974373942532097
            -0.00049801735221485      0.00705786449404738      0.00114299014003127
            -0.00385244005068241      0.00218878850729713       0.0165032674289353
              0.0194004009259192     -0.00816458086026893       0.0121617350294637
             0.00063420833412777     -0.00165155779582593     0.000506148014491184
             0.00646055026811949      -0.0106037803572689       0.0159299694680351
             0.00821752170144461      0.00134462137349152      0.00345154150039901
           -0.000923907631553166      0.00169888937430866       0.0061352279417154
              0.0169662238521429      -0.0110443608979671       0.0220705999634589
           -0.000782116828771704       0.0200567765188437       0.0126689821000497
             0.00131265785362805     -0.00151654991076092     -0.00199189374855126
              0.0174427798186143       0.0167141503409196      -0.0112375876154452
             -0.0137403526687978      0.00116783087882866      -0.0129889793879428
            -0.00571726290272606     -0.00643461434647606     -0.00158202952567381
               0.026625800147677       -0.027426355193589      -0.0119420316036755
             0.00496503453398616     -0.00656403118908034      -0.0229626127676932
            -0.00138799504608355      -8.296417127907e-05      -0.0020065193609693
              0.0192020013163124      -0.0113026430410183      0.00776549949431819
            -0.00217840533290669      0.00718104778402811       -0.013027725014147
           -0.000682482780413539      0.00294597168260819     0.000509672333849365
            -0.00104325787707489      0.00471585543065345     0.000805544491311855
              0.0030862739073818      -0.0164698101967977      -0.0188468617898572
            0.000857792382165481      0.00183249624875064      0.00012630635751434
             0.00350137495335577       0.0094541204990528     -0.00847400376096546
              0.0287194496858109      -0.0174967220279229      -0.0132965790450103
           -0.000474037981754812      0.00478848720073749      -0.0031070084199395
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             -0.0244396571678818    -0.000197218187179535       0.0117369063339851
               -0.00547938952106     -0.00144864371373105      -0.0144536353951152
            -0.00100323527367565     -0.00391263053407831      4.5146031638197e-06
              0.0139716349758592     -0.00894209740495022      -0.0180115938909907
            -0.00132275464289858       0.0228303945581779     -0.00128663737561002
            -0.00114868263119789     -0.00531723641973005     -0.00576446700832748
              -0.021440751813365      0.00717420781687887      -0.0141601725395857
              0.0149631419904423      -0.0120039539375538      -0.0202785220372707
            -0.00205116693252534      0.00247124267715081     -0.00338925436018394
            -0.00449869487661071     -0.00272293377615162      0.00693858958428827
             0.00161939647455956      0.00323248935056507     -0.00983873517790639
            -0.00318972429620824      0.00299003799029076       0.0026795958866563
              0.0188773852131059      -0.0196253695845356      0.00633378063305673
             -0.0167466430294166      0.00706006238618879      -0.0322625337440875
            -0.00244174698133851       0.0026946448928411    -0.000257402597752171
              0.0171681063339077      0.00497187677812654     -0.00275934068228434
            0.000903152689908383        0.033458431720153     -0.00612349272809548
            -0.00123086416008295      0.00263740325137498      0.00442825881214661
            -0.00635942917900994     -0.00452904848282452    -6.55530392538982e-05
             -0.0149930303560074     -0.00881294820419352       0.0105036514286371
             0.00133528402324772     3.22735253762099e-05     -0.00118646623902914
              0.0342750956011532       0.0089261256045837      0.00647249232785124
              0.0167825611271563      0.00870595269578337       0.0115901088615966
             0.00257318569923596     -0.00211623993184637     -0.00465814781761275
           -0.000992657599078207      -0.0127316849689623       0.0207803355292611
            -0.00922006932311196      0.00575303911801538       0.0172798204419296
             0.00443310658953283     -0.00386463976915316     -0.00562660735632057
              0.0148405985851389      0.00332869890234073     -0.00252585126138353
              0.0224788974627523       0.0099220995222699      0.00484882137183438
             0.00321725630157267      0.00308519126946277      0.00475307721146969
               0.017453959073722    -0.000688398014011465       0.0303391086742388
            -0.00673613397397334     0.000239112552118604      0.00368889788810102
           -0.000649443245407102     -0.00686962115686152      0.00409019831914972
             0.00358979549696717     -0.00191843826002494      0.00315069653030593
             0.00772707380333979     -0.00216104845392919       0.0108628339224891
            -0.00123991887812784    -0.000803295841645139     -0.00240371144532024
            -0.00131273483758422       0.0058312639427936    -0.000377392407215194
             0.00063805583705422      -0.0124584158484479      0.00645864852810277
        End
    End
End

System
    Atoms
        O         12.9492815631201         22.3114810639645         2.60632854945072
        H         12.3099810319317         22.7455067983146         3.15756246579158
        H          13.714428228028         22.0522930128448         3.15092792886427
        O         5.73521952425729          13.150568018931         18.0318138062661
        H         6.32422353123235         13.2084862541809         18.8076604359998
        H         5.19403207164828         13.9571994750208          17.934674909431
        O         23.3736811045611         3.01986280808956         14.4870299053812
        H         23.2895479698949         3.15516110700531         15.4269161908001
        H         23.0238139592829         3.79398508343216         14.1119300570715
        O         8.85225604808595         12.8716915902694         10.7688515049376
        H         9.03002606825568         13.8081387825386         10.5745983455135
        H          8.4028601049343         12.5913434795415         9.87998250206098
        O         9.84201260079699        0.936687848257958         7.65246577863043
        H         9.21833407953936         1.61063484754708         7.93569957062689
        H         10.4503564529235         1.32612969219345         7.00874191312418
        O         9.02383433702906         23.0743877670313         8.72025544323493
        H         9.33754196390823         23.3559955850818          9.5789072777208
        H         9.39939667144838         23.7138789722533          8.0736051965166
        O         6.07027345207469         9.20068526890091         17.0840985246975
        H         6.27523363695805         8.58193302920114         16.3151608594516
        H         5.60310805611498         9.98509571292482          16.682298935224
        O         10.3389160506814          22.713432533027         3.72253846145824
        H         10.8341427229652         22.8452527623238         4.53621440053935
        H         9.44917473059934         22.7232803788893         4.05979641923442
        O          20.455636167785         10.2031123536702         18.4422845620052
        H         20.7561163190618         10.9630751739578         18.9657587903174
        H         19.5299333750836          10.060093142365         18.7106635997373
        O         23.8239412244875         5.58754417566524         16.3326954582594
        H         23.9138495322462         5.76589572703222         15.3813619973906
        H         23.0926103004831         6.14613801812304         16.5760191093079
        O         13.5585184988726         12.4650749120222         23.2987926023656
        H         12.7848421477464          12.960149841152         23.5726610004457
        H         13.2593233014604         11.5208202384257         23.3608268548115
        O         20.8212184545209          4.8588842014911         17.4711257712307
        H         19.9958675311918         4.87964313375537         17.9003592544172
        H         20.5381184539109         4.65587178742737          16.493186058411
        O         4.80431220249833         3.58109841733457         3.47566502414545
        H         5.49853757319884         2.89660952520761         3.34510685971448
        H         5.26704855483466         4.16976706514609         4.11798865252924
        O         11.0336154227509         5.54989925468943         3.17754504920803
        H         11.9353043387956         5.20133435938141          3.2012620778194
        H         10.5347937098793         4.83674355663529         3.57598715092816
        O         17.5545266405851         1.85310447288766         11.7331165704127
        H         17.1089234412545         2.05071970367977         12.5253361961082
        H         18.4117661623395         1.60761606835691         12.0555508807073
        O         3.90466898962975         19.5890565480796         20.0026873154938
        H         4.72212710077813         19.2211130696434         19.5349825457917
        H         3.26927169005676         18.8164300696111         20.0746242259506
        O         11.9570512336621         14.0531231856837         15.2227785941844
        H          11.525331596524         13.7472375414416         14.4292262553104
        H         11.4195342564514          14.837776898729         15.4850240682915
        O         14.3785146977593          16.204313769939         23.7346009338918
        H         15.3191189852422         16.4237785265303          23.745036117063
        H         13.9693102079024         16.6431459418883         22.9979403841721
        O         6.83880053998733         14.6912456556379         3.80088803564048
        H         5.94790955513165         14.5427495878265         4.17975850666837
        H         7.51453224660497         14.0127778488679         4.22138898115265
        O         15.0911689647345         12.5779220386436          19.537080541523
        H         14.9682158618839         11.7606266868211         20.0932788014756
        H         16.0303419038173         12.7891974703037         19.6195603062058
        O         2.84959981567708         7.45374738499296         17.1687856565917
        H         2.78204570093488         8.40453249769405         17.1065683105132
        H         2.70578800719318         7.34135496652183         16.2051540011325
        O         15.2768038513835         2.95693844249804         13.1003194317178
        H         15.1307881777994          3.2653758289054         12.1731184841908
        H         14.9637258744841         2.04879738070649         13.0125645694785
        O         19.3835464936521          11.546127224172         23.7298528429383
        H         19.7888381766603         11.9969441247577         23.0194769149252
        H         19.7620832202228         11.9818567770706         24.4635305481392
        O         6.68227178308168         15.7792186961556         16.3204546447484
        H          6.5719143932958         16.7318434237958         16.4301609581422
        H         6.55946573581076         15.7086988753712         15.3910424695609
        O         21.7215954883471         7.60235158472207          8.6269557009441
        H         22.3827985294993         7.95232491706256         7.98794968222393
        H         20.9792908921365         8.22888820916824         8.55759306446049
        O         23.7734439203676         11.1542373315299         5.85752244170927
        H         23.0548264178097         10.7822041532195         5.35915110140405
        H         23.4617144370136         12.0457174474584         5.80334620463648
        O         6.53375403755222         18.7696988504596         11.4272978818484
        H         6.57079645375856         18.0617672971909         12.0810735865705
        H         5.69761646533744         19.2263809521194         11.5375831089949
        O         1.64610086484069          3.6175996755133         10.7829757759855
        H         1.34690421062246         4.46142959568518         11.2098041976037
        H         2.00231166417737         3.06420907923937         11.5053978255285
        O         23.0758553774832         18.1769889422762          22.127343038872
        H         23.8370444871818         18.2408550644009         22.6988767205654
        H         23.3674247217224          18.785663605946         21.4522106002122
        O         11.2356289183063         23.5637071539573         6.30444926676354
        H         11.7298966208867         23.4162747516629         7.16359747586952
        H         10.6831400960399         24.2602237506617         6.54446940363262
        O         8.11112934725879         12.7383784216381         16.1792556135301
        H         7.43892126453337         13.0724536590821         16.7305313677099
        H         8.98180831075615         12.5942686788933         16.7354804012793
        O         2.16527466784096         5.71999507765539         14.8918054376479
        H         1.47378287806491         5.89609152942769         14.2435126416655
        H         1.99606451270655          4.7276028313605         15.0211545347038
        O         13.4673319250129         17.6664473641656         21.0506318588859
        H         13.2359471430085          16.836310966626         20.5858704777833
        H         13.4344521024443         18.3533320573572         20.3499164967727
        O         22.1570624760022         22.0302528400991         19.4408678901029
        H         22.0460284003072         21.0780331900452         19.2878296702591
        H         22.0025992081755          22.468440039053         18.6319011628376
        O         11.6885068654191         2.07776226519639         19.6413792749612
        H         11.7367889904964         2.96833495011088         19.2895457418595
        H          11.017368245345         1.67167232263551         19.0832228598562
        O         19.4628048365613         21.5977981591853         8.43625324229765
        H          18.912453732146         22.2262971968622         7.99952539517445
        H          19.209494464041         20.7491569397484          7.9816452002727
        O         19.2070367586565         22.6159388816986         1.76020310839142
        H         18.3371105407775         22.2409805866904         1.63541340561638
        H         19.7339269529575         21.7934695708577         1.60882823803939
        O         19.7341004638039         13.7619410896837         18.5140681101359
        H         20.5593257315865         13.8806099786033         17.9989279083779
        H         20.0117819447167         13.1676032525366         19.3020489701234
        O         1.78560869599593         22.8903035908671          4.8333009139286
        H         1.92440428410099          22.924833746118         5.76432588374539
        H          1.6469992997593         22.0181937296288         4.52730171969124
        O          2.2016379596403         14.3010033449201         3.29650164286122
        H         3.02313018432727         14.6654137994252         3.01448315810091
        H         2.48648578712572         13.6311832769103         3.91552992308754
        O           5.145865103266         20.3154611498404         22.3985828841641
        H         4.72939177319414         20.1880381622872         21.5441264343661
        H         5.47890234930801         19.4130033935353         22.6150136083668
        O         11.6520216727303         6.80379593972743         6.25220876090229
        H         11.1996399633552         6.07338531522349         5.81364320467364
        H         11.5066896546436         6.78645888319424         7.18641398729811
        O         16.0817550429174         14.9091730355638          16.976371068682
        H         16.9388728566486         15.2005311917319         17.3294930821418
        H         16.2115947753585         13.9964397466437         16.7801335851836
        O         4.24565961696522          1.7449299114667         8.49837282265073
        H         4.78760285709971         2.49556081303037         8.13766632695552
        H         4.55499156595617         1.86694829010432          9.4437924364545
        O         17.2222976354929         21.3743237440024         23.0877246723566
        H          17.836067167961         20.8367537673544         22.5281536474737
        H         16.5205351274555         20.7339678599993         23.2963677407269
        O         5.86725029177355         12.9488368545603         22.5291457278314
        H         5.80097278491069         12.2317131188778         21.8564833368802
        H         5.45024631109249         13.7305232558866         22.1319759758499
        O         3.76419790330294         15.0399294895422         18.0490957846572
        H         3.55010542078744         15.9174525702373         18.4274150011105
        H         2.94027644283638          14.888302167732         17.6031236160296
        O         3.17170347806012         9.20519604521126         14.6417166941685
        H         4.11331707110936         9.21650953024086         14.3318697797729
        H         3.19622417010619          9.9362189343313         15.2979151644181
        O         15.9488915297721         4.50337300377569         7.79008627923928
        H         16.3840929315675         4.88145909954192         6.95185116711619
        H         16.5789952331766         3.84480093017574         8.06398735497284
        O         12.0239142642808         19.7256618651579         2.39981350052737
        H         12.3826591728664         20.6704734732174         2.56338966042556
        H         11.0456681564786         19.9148930923473         2.27053344004648
        O         14.8247071357047         20.3183505477596          5.1279829116832
        H         15.7460612150252         20.1936390796633         5.43509207992478
        H         14.3721807620281          19.619054908791         5.64651573312613
        O         6.59306311473407         12.5073036411514         12.1412602389555
        H         6.64950935347004         11.8709203780845           12.92054250179
        H         7.59401141685739         12.5774777322683         11.8279142613203
        O         9.12474667195721         15.4676207935869         20.2622593762279
        H         8.31627969014398         15.4955129417037         19.6837489881821
        H         9.24718088146805         14.5147181288993         20.4672573281604
        O         12.2232444765209         20.0323472491994         23.8820122378968
        H         11.2724934385523         19.8441381373471         23.6520887288787
        H          12.352783430955         20.8326792070606         23.3159175998236
        O          3.6830382451573         17.4912597857727         9.79212310215101
        H         3.68372933190053         18.4026218999826         10.2638367639742
        H         4.67360897154986         17.4471535245859         9.43319866076264
        O         9.65760389452418        0.992562314262762         15.0808094360594
        H         10.4365889524174         1.47548421005362          14.747861006717
        H         9.08918002474994         1.75050830359963         15.2309506583946
        O         13.3051689552142         11.9363850036024         8.15182992139465
        H         13.6505836667258         12.7255711390589         7.65650926059069
        H         14.0700561750063         11.3510890759828         8.20032817917642
        O         17.2847358144663         23.8316593703558         8.39408072987447
        H         17.2173071705238         23.3193258627063         9.21337294943396
        H         16.9073428360275         24.6573990971598         8.61570316566159
        O         17.6361414343891         7.73278683732445         7.46554460872651
        H         18.5391032711507         7.53195838283566         7.09363367967052
        H          17.389044057383         8.56179727274784         7.06027844134769
        O         10.6014899542927         5.19662791175039         11.1771420661005
        H         9.97401539680841         5.50863584426077         11.8287210289975
        H         11.4162203768688         5.53077576842818          11.528900240186
        O         8.19869102892578         12.7084984050847         5.10033044768836
        H         7.79055928318813         11.8392350465558           5.315146190437
        H         9.10876610735869         12.6141295978275          4.8946369930148
        O          19.422883703557         1.20348719538564         17.7402600292944
        H         18.7510253465537         1.71562061935946          18.282046345217
        H         19.0329799564246          1.2014968574092         16.8569255528175
        O         2.85345848538019         1.11335924158947         3.04420197997826
        H         3.43392763684212         1.88812433515824         3.14954677338469
        H         2.27847060410195         1.21471585921423         3.79305023072593
        O        0.968092847262528         1.78996757997707         5.30157834345475
        H         1.00977513849297         2.07935507774084         6.22087251618235
        H        0.677403483627898         2.58912573587385         4.83729653340881
        O         1.86014451083375         4.37407378866686         2.43985518216282
        H         2.68415060038107          3.9481210719116         2.71328068000351
        H         2.25468634407604         5.23668039382843         2.44734027188251
        O         6.38379445121813         3.98292509480312         13.6939776361996
        H         6.28185658180495         3.65727175412676         12.7602410081835
        H         7.26074253099002          3.5741866973767         13.9214804392008
        O         5.93387352613613         6.02844561716495         23.7899732178231
        H         6.44379859831905         6.54766522350815         23.1695433216191
        H         5.90273591300077         5.10580168375551          23.509166707814
        O          23.298676557877         6.73590200177979         3.52475300253297
        H         22.5060954683888         6.59252769169076         3.03646680578768
        H         23.0666027240546         6.31278899335539         4.39008559059159
        O         20.1522255775118         4.55583910945093         2.21709279769615
        H          19.257255395103         4.46546944965127         2.04116397606679
        H         20.3270595144089         5.52408181412528         2.12075459398181
        O         6.34914453612077         15.9345034512385         13.2210707425322
        H         5.74380478139252         15.4897932356722         13.8162094090198
        H         6.23222381764062         15.5013135366348         12.3182031314862
        O         2.54338784855004         12.5003526802273         14.3078224760801
        H         2.46644602912283         12.0225645848263         15.1457052247318
        H         2.46346049179639         11.8063469044866          13.634746179696
        O         3.68538061536376         12.9595187592117         11.4999273602802
        H         3.33627996466318         13.5894726426448         12.1737995015903
        H         4.61017089132237          12.849975060155         11.7261015607129
        O         11.3334525494168         16.7543226200236         7.38525752458376
        H         11.6821571636822         17.1302672865747         6.59482785281427
        H         11.9344432866532         15.9948876368571         7.50775353436627
        O         14.0062898790858         2.29888437893768         10.7176820057221
        H         13.5112103419088         2.68296668103846         9.99267711475045
        H         14.7274633456139         1.85176441582498          10.321208419654
        O         23.1254828516019          22.232954314983          4.9568291720319
        H         22.9912950256228         21.2062198635886         4.77998177894968
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        H         6.75927123972217         7.58835087202439         1.98109023175853
        H         8.31718718582758         7.61760994382356         1.67568995355335
        O         10.2513433553529         6.60469148370242         16.4190680424342
        H         10.5132040758873         7.44133054498791         16.8990091978313
        H         9.38983613352043         6.37456931491947         16.7421534534341
        O         20.4185936693977         19.3659191130807         18.2018164827569
        H         20.1469268130771         19.8643813433459         17.3972313533543
        H         19.6554572693449         18.8820660379231         18.5356924995323
        O         20.0981559274244         4.95874235320813          8.4111257801502
        H         20.7308617505922         4.27172248333556         8.34688287448521
        H         20.6426881290747         5.77885718197989         8.27284857820065
        O         15.3038089972665          20.029545156421         20.7219056775133
        H         16.2283401077924         19.7322663135592         20.6578282309209
        H         15.3830501428752         20.9977324076008          20.738465169904
        O         13.3018908868757         20.0522767399029          11.288866323085
        H         13.8676221665037         20.3948750244454         10.6261768651448
        H         12.7781111324716         19.4287945009386         10.7748969569347
        O         16.0933648639849         15.0259678799755         8.48972876042484
        H         15.1309359834706         15.1602944608747         8.27289858735931
        H         16.0476091393971         14.7006807708295         9.38738053669155
        O         4.74156367826185         22.9799457894581         13.4145128559369
        H         4.82161552268108         23.5912638384313         14.2218142109461
        H         4.98720924163009          22.104857885391         13.7289911498167
        O         2.42386446639155          9.1523260881564         1.67020498487061
        H         2.40196195399801         8.42759719137226         2.29621657555987
        H         1.54549593112067           9.065604497091         1.31690633009103
        O         4.20007849662852         6.34425728660315         2.22845264024123
        H         4.74613190002667         7.01056140193226         2.62820996902093
        H          4.6459469539634         5.54276238068055         2.42254334884953
        O         7.67103966358959         10.8956683661807         14.1384394169177
        H         8.41236211661865         10.2755272906615         14.1278343236064
        H         7.78068205419044         11.3192734067582         15.0294504782674
        O         9.40413402974937         18.8551685787826          9.6052470169177
        H         9.33025840993257         19.4196020201491         8.74855771442144
        H         9.19519580545371         19.5104793718381         10.3303123862614
        O         11.6372937578504         15.0605998192767         23.9191287510723
        H         11.4608701948875         15.9818061829269         23.7732052304158
        H         12.5504417517258         15.0400463072498          24.258323449883
        O         16.3203235918113         19.8229109580023          13.828001309739
        H         16.1457650187811         19.7077694721094         14.7681721878559
        H          16.972684122359         19.1134012260875         13.6605848700248
        O         17.8342724579277         4.16696189156675         13.5964481549577
        H          18.247957780326         4.24200081150362         12.6553422241473
        H         16.8922150292632         4.03715708390406         13.3916772194898
        O         20.4006506658161         4.11427396272759         14.8088623302742
        H         21.0703670947178         4.51520335956693         14.1621288375463
        H         19.6288870154989         3.97336402737156         14.2217602383735
        O         23.5871545104622          15.105964248998         3.81330222950023
        H         22.7704837286749         15.3904343453986         3.42616108369453
        H         23.8368304085401         14.3077865730405         3.40185682606597
        O         2.36409773029885           6.470392399799         20.1321699404936
        H         2.11642480703915         7.31301031995156          19.729013668573
        H         2.48621690003574         5.90185322057365         19.3582801674357
        O         4.69949581906265         1.87480119171005         18.9834950431377
        H         3.76207353320307         1.61761100433387         19.0816896538588
        H         4.76717336837909         2.29731135845153         18.1331898356076
        O         7.09026994481363         4.12420769813647         11.0117220411482
        H         7.19870179269305         4.44889763465332         10.0775030121517
        H          7.5562476842991         4.81942732747613         11.5095392921303
        O           19.34720439343         23.5919795973057         22.4361750427731
        H         18.4113390746791         23.4998966147574         22.5719687686405
        H         19.6874241642258         22.7755237093288          22.825673430906
        O         15.9149423824869          16.729514412221         4.10196712937972
        H         16.1374462415462         16.7846552457564         5.01676340968317
        H         15.0693736240507         16.2542409417472          4.1114123822884
        O         1.44767288032049         20.3591144820559         14.0559906780735
        H         1.39269583195143         20.8237565554341         13.2360484555609
        H         1.81508834912985         19.4908271702645         13.8574522208254
        O          21.220692637706         1.38217349511992         5.45051553735158
        H         20.6790371748942         2.08748155437754         5.70822169477047
        H         21.8407416020393         1.79904340242951         4.80012337771288
        O         7.05554461920893         6.67775456137714         21.3546971712662
        H         6.28016360685572          6.8544437061049         20.8183009629116
        H          7.3049916649121         5.75979107718035         21.1128209204277
        O         14.8336907073802         10.6630412108449         12.6072318997941
        H         14.7506256175597         9.98315284030392         13.2899291208987
        H         14.8137740742027         11.4964140350684         13.1469733255842
        O         8.90815300181195         1.38508666079576         20.5816890077744
        H         8.93243225394696          1.8998198822924          19.764605510403
        H         8.30715101990454         1.77666606568653         21.2323673420309
        O         20.6463935216196          12.292698040882         20.5584779862385
        H         21.5431426408091         12.2743756448765         20.2336209142387
        H         20.6696348679349         12.9602837555417         21.3312191510132
        O          21.974314316387         22.9514836321718         7.77556267341818
        H         21.0913859600873          22.503927569699         7.90508738699415
        H         22.1387968866284         22.6575857931732         6.86155002920839
        O         17.9437985794669         18.2563619443599         15.9017509240301
        H         18.0781893266389         18.3957829359947         14.9166059900195
        H         18.5797671305862         18.8397486431446         16.3126111607707
        O         13.2204360711776         6.01733641107673         8.55289123096035
        H         13.2418856394226         6.97191228923339         8.40416253423256
        H         14.1194717112323          5.7537342869001         8.32103808377718
        O          3.2157558245234         14.2326972743607           8.730637201063
        H         4.16623066632119          14.090793688217         8.49961522749945
        H         3.33541118326475          14.164224923847         9.68924547375713
        O         13.1592937076171         16.2746870546764         4.84763440438379
        H         12.5776193454182         17.1359088993769         4.76175821351409
        H         12.9234711530047         15.8066967332435         4.03723922784956
        O         16.9446160535301         17.1792883037562         23.1215919842314
        H         16.5185209309693         16.8124719231077         22.3463368473969
        H         16.3623350401673         17.9651078695936         23.2229975273288
        O         8.98533136817734         17.3333599458382         13.8139357087676
        H         9.24473286008242         16.7233390507329           14.53856627302
        H         8.83065459868408         18.1257603500438         14.3466240920529
        O         9.32387016024863         14.3483670396112         2.12417009474062
        H         8.97151309294185         14.4877647815423         2.97675667878064
        H         10.1388567947616         14.9042036024622         2.18269580790894
        O         23.7683101618845         14.6595587487731         18.7817563867457
        H         24.1925250802981         13.8380016295488          19.043294126813
        H         23.3878829731716         15.0127074031882         19.6125377256408
        O         4.08588761534507         11.3571820044855         19.2475173213952
        H         4.76744888888501         11.0962774620962         19.9045410199008
        H         4.57089887680176         11.9648655976551         18.5992169198358
        O         7.91393070171295          23.282119792168           19.07512296051
        H         8.30049001206536         23.3698796007987         18.1785378277928
        H         8.58472424602532         23.6031850231446         19.6516171343676
        O          1.9471435701967         12.5782823690504         6.84244775122621
        H         2.04943874924866         12.5367512634908         5.89308121409883
        H         2.85313297992373         12.7655456575699         7.21073289075899
        O         18.0907535940492         13.5701679293044         7.33215015315415
        H          17.807218972944         12.9819817275358         8.07222580600028
        H         17.4970327282178         14.3638933520022         7.43743500304588
        O          15.894779806636         17.5842408663724         18.7733264361332
        H         15.6910948035464         17.2136402126368         19.6533793956882
        H         16.8463968832189         17.4305982110207         18.6742164826548
        O         8.94693809543397         2.43480972546733         18.1008862789738
        H         8.32346872501585          3.1224298132047         17.9776165979274
        H         8.56378402905623         1.78779892578609         17.4711410803544
        O         12.1817799652194         7.10016419710073         23.4817645814998
        H         12.5274922279258           6.224033382981         23.4583326953381
        H         12.8562511944266         7.62294820208728         23.0056556402493
        O          13.737952440683         2.24832066529994         4.26308611554172
        H         14.5552230772886         2.30203758459937         3.74118588852657
        H         13.6269961250027         3.14645513389914         4.69545413631204
        O         3.86747288766335         15.3898985491233         21.5952787720415
        H         3.36618175086107         16.1759421748795         21.8664496980337
        H          3.8478410217748         15.4427577776753         20.6317599001101
        O          4.5514611990981         16.0796874972966         2.48824499173794
        H         4.49063764483434         17.0022436434432         2.49625691718619
        H         5.47718380607977         15.9372260459189         2.78328380545389
        O         6.92741735516738         7.50453637524835         14.9698503993398
        H         7.65426164809353         8.16338404885461          14.643951836378
        H         7.04053486663875         6.70103381142342         14.3901363739914
        O         20.6596705486836         12.3897506074602         12.7930329474224
        H         20.1309226604344         12.7636641870273         12.0203649210193
        H         20.4610077095223          11.426055940025         12.8045731959762
        O         6.39544663416596         17.7712431635522         8.66698284622892
        H         6.60741856936031         18.1866450421456         9.60180320312909
        H         6.97250241127015         16.9969565237132         8.54291839637305
        O         16.6433576789323         1.57323597421774         5.76423685580887
        H         17.1673302260291         2.29062046113686         6.16926345373739
        H         16.6115843957939         1.84608392193703         4.85738025697457
        O         14.4709342610582         17.6346655436059         6.99718915964663
        H         14.2488995837892         17.1945824992105         6.17512828733452
        H         14.4098907325861         16.8994164806796         7.61362737995617
        O         2.04499358279235         16.6316138898995         7.95474301448801
        H         2.46562784048632         17.2207429793286         8.70335657280149
        H         2.32562254361856         15.6622501481173         8.16104431905799
        O         2.42593487303999         17.2987146363241         19.8838123166929
        H         1.75136863575383         17.5262842845273         19.2400632752157
        H         1.99780382901871         17.3021909816918         20.7009870808284
        O         23.0492497885206         18.9881597847423         19.2156555635655
        H         23.0694624402642         18.0487505301133         19.5757222280316
        H         22.1514601714427         19.0575427313514         18.8577810061993
        O        0.380122468791277         18.8823902595585          7.8793321975752
        H        0.774420182650264         18.0420767550393         8.10847280059931
        H       -0.225487594040111         19.0843352296383         8.61381728865852
        O         17.9481990687121         9.68003824288202         11.0571109552008
        H         17.4888885027779         8.96638806434936          11.461185826768
        H            18.8914528075         9.60447909497386         11.4758869389139
        O         2.26828654780973         6.97637530097545         4.12992139586634
        H         2.38516545540896         6.21916262180925         4.78597283740082
        H         3.00897112890131         6.89574676413313         3.43948831884857
        O           3.060396519791          2.7103712397421         12.9564805526564
        H         2.81375873591907         2.64836992701821         13.9135105334626
        H         3.49037149884967         3.58016536209759         12.8550557759661
        O         13.9557102236056         23.7734759070336         12.5099866940474
        H         13.6704314507593         23.8453993726844         13.4121304641479
        H         14.9141852060649         23.6793639857439         12.6361434531209
        O         9.33624067538513         15.8093516801567         11.4113115771699
        H         9.01393593305819         16.4385559763422         12.0541340831743
        H         10.2985631697983         15.9743558598379         11.4919008912435
        O         19.0123721607196         17.9262754595125         4.20692553570937
        H         18.2027155935977         17.6523552984061         4.60401450345876
        H         19.0527678957264         18.7775522071305         4.61795716014284
        O         21.8033499595358         7.65400131586474         16.8808660175919
        H         21.6868561261467         7.22926235371191         17.7471272239381
        H          20.901355209095         7.71186269960936         16.5990766831027
        O         8.48207168373828         13.1317173562011          22.954915678683
        H         7.47314470596222         13.1733436957379         22.9815966370404
        H         8.71132115833836         12.1928060203038         23.1634504487795
        O         10.2049157457924         7.33457239938852         9.22067706946937
        H         10.3895058253218         8.11930619065367         9.76473495954057
        H         10.3490911937328         6.55677038114947         9.79400205959616
        O         5.90565815690294         22.0792939722276         2.42746295521207
        H         6.61705670576304         22.1985620154302         1.75983065305629
        H          5.2167656155614         22.6561645502677         2.07483118436487
    End
    Lattice
           25.000000     0.000000     0.000000
            0.000000    25.000000     0.000000
            0.000000     0.000000    25.000000
    End
End

Engine ReaxFF
    ForceField Al-H2O.ff
    NonReactive
EndEngine
EOF

AMS_JOBNAME=nonreactive-2 "$ADFBIN/ams" << EOF
Task MolecularDynamics

MolecularDynamics
    Restart nonreactive-1.results/ams.rkf
    nSteps 500
    TimeStep 0.25
    Thermostat Type=berendsen Tau=100 Temperature=298
    Trajectory SamplingFreq=10
    Checkpoint Frequency=10
    Preserve Momentum=false
End

LoadSystem
   File nonreactive-1.results/ams.rkf
End

EngineRestart nonreactive-1.results/MDStep400.rkf

Engine ReaxFF
    ForceField Al-H2O.ff
    Torsions 2013
    NonReactive
EndEngine
EOF

AMS_JOBNAME=reactive "$ADFBIN/ams" << EOF
Task MolecularDynamics

MolecularDynamics
    Restart nonreactive-2.results/ams.rkf
    nSteps 800
    TimeStep 0.25
    Thermostat Type=berendsen Tau=100 Temperature=298
    Trajectory SamplingFreq=10
    Checkpoint Frequency=10
    Preserve Momentum=false
End

LoadSystem
   File nonreactive-2.results/ams.rkf
End

EngineRestart nonreactive-2.results/MDStep500.rkf

Engine ReaxFF
    ForceField Al-H2O.ff
    Torsions 2013
EndEngine
EOF

echo START OF TEST
for f in energylog thermolog; do
    echo "Contents of $f"
    for phase in nonreactive-1 nonreactive-2 reactive; do
        "$ADFBIN/startpython" "$ADFHOME/scripting/standalone/reaxff-ams/$f.py" $phase.results
    done
done
echo END OF TEST