##  It's highly recommended to go to 
##  https://manual.cp2k.org/ 
##  and learn how to set up a CP2K 
##  calculation correctly, using the manual.

&GLOBAL
  PROJECT ar108           #Project Name
  RUN_TYPE md             #Calculation Type: MD (molecular dynamics), GEO_OPT (Geometry Optimization), Energy (Energy Calculation)
&END GLOBAL

&MOTION
  &MD
    ENSEMBLE NVE          #The ensemble for MD propagation, NVE (microcanonical), NVT (canonical), NPT_I (NPT with isotropic cell) 
    STEPS 100             #The number of MD steps to perform
    TIMESTEP 5.           #The length of an integration step (fs)
    TEMPERATURE 85.0      #The temperature in K used to initialize the velocities with init and pos restart, and in the NPT/NVT simulations
  &END MD
&END MOTION

&FORCE_EVAL
  METHOD FIST             #Method to calculate force: Fist (Molecular Mechanics), QS or QUICKSTEP (Electronic structure methods, like DFT)
  &MM
    &FORCEFIELD
      &CHARGE             #charge of the MM atoms 
        ATOM Ar           #Defines the atomic kind of the charge
        CHARGE 0.0        #Defines the charge of the MM atom in an electron charge unit
      &END
      &NONBONDED
        &LENNARD-JONES    #LENNARD-JONES potential type.Functional form: V(r) = 4.0 * EPSILON * [(SIGMA/r)^12-(SIGMA/r)^6]
          atoms Ar Ar     #Defines the atomic kind involved in the nonbonded potential 
          EPSILON 119.8   #Defines the EPSILON parameter of the LJ potential (K_e) 
          SIGMA 3.405     #Defines the SIGMA parameter of the LJ potential (Angstrom)
          RCUT 8.4        #Defines the cutoff parameter of the LJ potential 
        &END LENNARD-JONES
      &END NONBONDED
    &END FORCEFIELD
    &POISSON              # Poisson solver
      &EWALD
        EWALD_TYPE none
      &END EWALD
    &END POISSON
  &END MM
  &SUBSYS
    &CELL
      ABC 17.1580 17.158 17.158    #Simulation box size
    &END CELL

    &COORD
   Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293
   Ar 1.53007304829383051 9.28528179040142554 11.1777824543317941
   Ar 11.9910225119590699 -7.48825329565798015 -9.96545306345559823
   Ar -12.6782400030290496 -3.34105872014234606 4.07471097818485806
   Ar -1.77046254278594462 -0.232459464264201887 13.2012946017273016
   Ar 8.01761371186688443 -2.57249587730733298 -4.12720554747711432
   Ar 8.57849517232300052 4.01396664624232002 5.57368821983998419
   Ar -3.89200679277030925 -10.2930917801117356 -6.98640232289045482
   Ar -3.35457160564444568 -16.1119619276890056 16.1358515626317427
   Ar 9.78957155103081966 -16.2628264194939263 -5.69790857071688350
   Ar 0.505143495414835719 -4.22978415759568183 12.4854171634357307
   Ar 15.5632243939617503 -7.98048905093276240 2.20994708545912832
   Ar -5.40741643995084953 -2.64764457113743079 -0.681485212640798199
   Ar -0.983719068448489081E-01 -1.73674004862212694 -7.11915545117132265
   Ar 7.52655781331927187 -5.52969969672439632 -12.8886150439489313
   Ar -5.45655410995716128 0.564445754429787061 2.03902510096247536
   Ar -11.8590998267164665 3.40407446386207724 3.72687933934436399
   Ar 16.7175362589401821 -7.47132377347522780 -1.02274476672697889
   Ar -20.4572129717055340 -5.73700807719791683 4.81845086375497811
   Ar 14.8485522289272627 -1.41608633045414667 -16.0839111490847451
   Ar 8.04379470511429595 -8.14033814842439263 -4.75543123809189261
   Ar 12.2738439612049568 -1.70589834674486429 12.9622486199573572
   Ar -0.421851806372696092 -11.1177490353157999 20.4545363332536283
   Ar 2.28194341698637571 5.92083917539752136 -11.1732449877738436
   Ar -13.9648466918215064 8.77923885764231926 8.07373370482465091
   Ar  -10.3147439499058429 6.38529561240966004 -15.3411964215061527
   Ar  -2.71899964647918457 -21.4890074469143855 10.8678096818980006
   Ar  -17.7923879123397271 -10.7840901151121251 -4.83954996524571968
   Ar  5.23494138507746420 -6.79222906792632841 -6.07187690814296133
   Ar  3.52448750638480446 -10.1225951872349782 2.96829048662758721
   Ar  -16.1586602901979361 -5.18274316385346445 8.57072694078649455
   Ar  -5.80982824422251287 4.32640193501643733 2.55599101868223322
   Ar  6.29160109084684382 27.5741337288405717 15.0246410590392632
   Ar  -3.18741711710350684 23.2996469099840624 -16.8034854143018748
   Ar  -4.20225755039435622 9.36037725943080190 16.5891306154890081
   Ar  -7.64392908749747946 -9.52432384411045341 -29.8228731471089645
   Ar  0.545352525792712428 13.9240554617015260 -0.383786780333776500
   Ar  -5.27432886808646906 -5.53813781787395865 -20.3014703747109415
   Ar  22.9921850152838871 6.78619371666398941 -1.98289905290632484
   Ar  19.7720034229251880 -10.2373337687313679 -3.33081818566269172
   Ar  0.156776902886395425 6.59630118110908725 8.90749062505743083
   Ar  5.57937381862174053 0.233106223140015806 1.02752287819280941
   Ar  -3.64343561800208793 3.96448881012491006 25.8752124557059595
   Ar  -0.248491698112870391 20.4489725648023182 -2.51220445353457666
   Ar  2.93626708600658270 0.859812213376437984 9.96743307236779508
   Ar  3.30384315693043895 -2.92421266591109408 -6.34927042371499883
   Ar  -6.15490235244551265 -6.84961480075890883 -6.46204144605644260
   Ar  -23.2388291761596619 -28.1213094673208666 7.13721047187827917
   Ar  4.11526291325474780 2.71564143367947342 -0.852030043744060328
   Ar  14.6194148692240713 2.80815182256426210 1.93601975975151541
   Ar  18.9667954753247869 16.5700888519293095 13.3423444868082761
   Ar  -28.6124161416877705 2.84353637083477562 -9.23601973326721648
   Ar  -5.97004594556101331 -16.2230172568109978 -9.22928061840017477
   Ar  10.0481077882725955 16.3854819569745231 5.12578711346205651
   Ar  -7.22508507825336643 6.34615422233080650 -0.680757463730119028
   Ar  -12.0138912984383506 -10.4653110276797570 -6.43434787584580103
   Ar  -8.53169926903037457 12.8976589212818862 -0.890361252446473683
   Ar  -25.3700692950848676 3.33119906434656077 -7.93917685683272722
   Ar  2.90163480643285920 -12.9668181360039672 -7.94907759259854707
   Ar  -13.5963940986222074 11.9896580951935974 -3.55068754869933789
   Ar  13.1416029517342476 4.97143783446568488 -3.50841252726170705
   Ar  -13.3295460955805254 16.0410015777677764 7.05282797577515375
   Ar  -4.15068335494176122 -19.5111913798076593 21.0255971827539376
   Ar  -8.42944270819351793 16.3065160593537009 -18.2887817284733885
   Ar  0.788636333898691255 9.59016836817029095 22.1772606194495872
   Ar  -2.92606778628861974 -7.97408054890791007 -21.3519900334304964
   Ar  -6.39959865978756426 -4.56280461803643256 2.75533571094951402
   Ar  -4.04423878093174860 -14.9275965394452506 -5.58561473738824965
   Ar  -27.8524912514281482 0.802052180719123098 -3.02663789713126441
   Ar  -2.83966529645897792 7.11627121253196915 6.18547332762273783
   Ar  -8.68327887612401739 -6.67088300493855879 -9.15815450219801264
   Ar  -11.9620847111198501 -2.20956249614563038 -1.83979975374852245
   Ar  22.6848553724304907 12.2047209420099971 1.01238797839832362
   Ar  6.29501012040417507 -0.769712471349173866 -6.91454332254278281
   Ar  3.49995546789933476 -8.00704920137973453 -0.426526631939732892
   Ar  0.385154812289867643 17.8769740351009112 -17.4065226240143041
   Ar  21.2288869131365736 10.2327102035561044 -13.0872200859088803
   Ar  1.22082587001210396 5.83597435065779457 16.8450099266840283
   Ar  -7.08754036219628425 6.03412971863339109 -22.3251445579668015
   Ar  -0.244265849036998037E-01 17.4693605251376454 7.37116730966604194
   Ar  15.0981822679441553 9.88940516251130397 -8.49382740142986670
   Ar  -6.57877688336587152 -15.0484532074656290 14.7230359830473887
   Ar  -2.22666666633409394 -4.18421900331013674 -2.47007887105670587
   Ar  5.20621069851729867 -22.6565181989138011 7.39475674805799521
   Ar  -8.85828800414884299 -2.47510661993999781 2.35441398531938617
   Ar  6.75202354538700167 0.430391383628436597 5.43492495261394382
   Ar  11.9263127546080856 8.13267254152258445 2.40081132956567966
   Ar  -14.5507562394484040 -0.471540677239574602 -13.7058431104765983
   Ar  14.1157692422228553 -2.98968593175088149 24.6842798176059546
   Ar  -3.35107336204723527 -0.681362546744063047 -7.37039916831594510
   Ar  7.79269876443546838 3.30687615091469800 -0.732378021069576002E-01
   Ar  -1.13289059102623746 -17.1672835835708497 -12.9126466371968966
   Ar  -9.21054349522787241 -10.4846510042527843 -8.38485797788161591
   Ar  -6.47848777956778044 -3.90736653076878993 -10.6499668409808841
   Ar  0.987874979233200667 13.7363585340729077 5.07209659800543733
   Ar  8.86097814789463278 9.96103887786039799 1.09373795795780060
   Ar  -6.58068766844202013 -20.4019345282015756 -7.28935608176262662
   Ar  -0.448977062720621045 19.5862520159664086 11.0351198968750293
   Ar  7.36056937465398153 -2.69594281683156067 7.26081874603436361
   Ar  13.8791344546872004 12.1903465249438128 1.24889885444881155
   Ar  -3.65782753722175302 19.7829061761924159 -11.8161510229542408
   Ar  1.49729450944005649 -5.39289977250827679 1.92445849672255198
   Ar  18.5861605633917577 3.00868366398259690 2.06440131010935168
   Ar  6.20730767975507014 -9.47418398815358032 5.54930507752316249
   Ar  3.65054837888884753 3.43181054126032858 -4.31160813615129435
   Ar  2.67862616463048520 2.29300605146530545 5.98502962150055051
   Ar 24.5113122275150914 4.00733170976478448 13.1412501215423774
   Ar -0.600233262008137092 3.62825631372324597 6.38411284716526772
    &END COORD
    &TOPOLOGY
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL