Puzzled by QM/MM Error

Ali rnalo... at gmail.com
Tue Nov 23 18:47:45 CET 2010


Dear CP2K users,

I am attempting to set up a QM/MM calculation that consists of two
thymine bases solvated by 32 quantum waters and then surrounded by
classical waters. The thymines and the 32 waters are the QM part and
make a total of 128 atoms. The only classical empirical interactions
are the O-O of the classical waters which are treated with LJ
interactions.

I seem to be getting a rather puzzling error asking for the charges of
the Carbons and Nitrogens of the thymines that are treated with QM and
are defined with QM_KIND and thus shouldn't have any charges. The
error is shown below along with my input file. Any pointers would be
greatly appreciated:

&FORCE_EVAL
  METHOD QMMM
  &DFT
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    POTENTIAL_FILE_NAME POTENTIAL
    &MGRID
      COMMENSURATE
      CUTOFF 300
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-12
      EPS_GVG 1.0E-6
      EPS_PGF_ORB 1.0E-6

      EXTRAPOLATION PS
      EXTRAPOLATION_ORDER 2

      MAP_CONSISTENT
    &END QS
    &SCF
      SCF_GUESS atomic
    &END SCF
    &XC
      &XC_FUNCTIONAL BLYP
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &MM
    &FORCEFIELD
      &BEND
        ATOMS H O H
        K 0.
        THETA0 1.8
      &END BEND
      &BOND
        ATOMS O H
        K 0.
        R0 1.8
      &END BOND
      &CHARGE
        ATOM O
        CHARGE -0.8476
      &END CHARGE
      &CHARGE
        ATOM H
        CHARGE 0.4238
      &END CHARGE
       &NONBONDED
        &LENNARD-JONES
          atoms O O
          EPSILON 78.198
          SIGMA 3.166
          RCUT 11.4
        &END LENNARD-JONES
        &LENNARD-JONES
          atoms O H
          EPSILON 0.0
          SIGMA 3.6705
          RCUT 11.4
        &END LENNARD-JONES
        &LENNARD-JONES
          atoms H H
          EPSILON 0.0
          SIGMA 3.30523
          RCUT 11.4
        &END LENNARD-JONES
	&LENNARD-JONES
          atoms C H
          EPSILON 0.0
          SIGMA 3.6705
          RCUT 11.4
        &END LENNARD-JONES
	&LENNARD-JONES
          atoms N H
          EPSILON 0.0
          SIGMA 3.6705
          RCUT 11.4
        &END LENNARD-JONES
	&LENNARD-JONES
          atoms N N
          EPSILON 0.0
          SIGMA 3.6705
          RCUT 11.4
        &END LENNARD-JONES
	&LENNARD-JONES
          atoms C C
          EPSILON 0.0
          SIGMA 3.6705
          RCUT 11.4
        &END LENNARD-JONES
	&LENNARD-JONES
          atoms C O
          EPSILON 0.0
          SIGMA 3.6705
          RCUT 11.4
        &END LENNARD-JONES
	&LENNARD-JONES
          atoms C N
          EPSILON 0.0
          SIGMA 3.6705
          RCUT 11.4
        &END LENNARD-JONES
      &END NONBONDED


    &SPLINE
        EMAX_SPLINE 1.0
        RCUT_NB 10.0
    &END


    &END FORCEFIELD
    &POISSON
      &EWALD
        EWALD_TYPE ewald
        ALPHA .44
        GMAX 21
      &END EWALD
    &END POISSON
  &END MM
  &QMMM

    USE_GEEP_LIB 9

    NOCENTER TRUE
    NOCENTER0 TRUE
    &CELL
      ABC 13.0 13.0 13.0
    &END CELL
    ECOUPL GAUSS

    &PERIODIC
     GMAX=0.5
       &MULTIPOLE
         EWALD_PRECISION 1.0E-6
       &END MULTIPOLE
    &END PERIODIC

    NOCOMPATIBILITY
    &INTERPOLATOR
      EPS_R 1.0e-14
      EPS_X 1.0e-14
      MAXITER 100
    &END INTERPOLATOR

    &WALLS
      TYPE REFLECTIVE
      WALL_SKIN 1.0
    &END WALLS

    &QM_KIND H
      MM_INDEX 1 12 21 22 23 24 25 26 27 28 29 30
      MM_INDEX 32 33 35 36 38 39 41 42 44 45 47 48
      MM_INDEX 50 51 53 54 56 57 59 60 62 63 65 66
      MM_INDEX 68 69 71 72 74 75 77 78 80 81 83 84 86 87
      MM_INDEX 89 90 92 93 95 96 98 99 101 102 104 105
      MM_INDEX 107 108 110 111 113 114 116 117 119 120
      MM_INDEX 122 123 125 126
    &END QM_KIND

    &QM_KIND O
      MM_INDEX 4 7 10 15
      MM_INDEX 31 34 37 40 43 46 49 52 55 58
      MM_INDEX 61 64 67 70 73 76 79 82 85 88 91
      MM_INDEX 94 97 100 103 106 109 112 115 118
      MM_INDEX 121 124
    &END QM_KIND

    &QM_KIND N
      MM_INDEX 2 5 13 16
    &END QM_KIND

    &QM_KIND C
      MM_INDEX 3 6 8 9 11 14 17 18 19 20
    &END QM_KIND

  #
  # QM_KINDS
  #
  #
  # MM_KINDS
  #
  #
  &END QMMM
  &SUBSYS
    &CELL
      ABC 24.955 24.955 24.955
    &END CELL
    &COORD
  H          1.3265234345       -1.8865675723       -2.0512810579
  N          1.5084965848       -1.0085192834       -1.5224805373
  C          2.8793594817       -0.6633359876       -1.4041525821
  O          3.8272162517       -1.3649740635       -1.8073631633
  N          3.1440393260        0.6068944606       -0.8158383642
  C          2.2642571358        1.3967775816       -0.0901778198
  O          2.6410987746        2.3871311909        0.5863796238
  C          0.7793138032        1.1750739374       -0.3895977323
  C          0.3814022015        2.4325806330       -1.1612154997
  O         -0.1881629203        0.9185593108        0.7287113772
  C          0.4043218940       -0.1600225668       -1.0728654040
  H         -2.1155602468       -3.1284713253        2.6826176774
  N         -1.6142233083       -2.5953380784        1.9442117947
  C         -0.2279865556       -2.4177885739        1.9604698721
  O          0.6169801467       -3.1123915877        2.6782587628
  N          0.2872656433       -1.4667058888        1.1563230628
  C         -0.3446621049       -0.5357940079        0.3056375573
  C         -1.8439884528       -0.8284670449        0.3151745888
  C         -2.8018644226       -0.0371198599       -0.5384776143
  C         -2.3926457605       -1.7323234589        1.1534525768
  H         -0.4011257202       -0.0510960289       -1.8809852618
  H          4.0716052966        1.1305331515       -1.0657791408
  H          1.2176170933       -1.1818834456        1.4783854814
  H         -3.5171130836       -1.8144284240        1.2591701451
  H          1.0884830434        2.6038476319       -2.0074660678
  H          0.4619897117        3.2549893462       -0.4707652729
  H         -0.5480814835        2.3973199315       -1.6592412651
  H         -2.5182026709        1.0150972872       -0.7364425472
  H         -3.7943756756       -0.2080832655       -0.0525163232
  H         -2.9140737161       -0.5385619101       -1.5358351590
 O       23.0194301600        6.9565529820        0.7100297213
 H       23.1576004000        6.3303451540        1.4773449900
 H       23.9050502800        7.1986222270        0.3136827052
 O        9.5895214080       10.1607704200      -12.8462400400
 H        9.4776334760       10.8078098300      -13.6004400300
 H        8.7030105590        9.7582225800      -12.6180896800
 O       19.9108505200       10.0517301600       10.0436000800
 H       19.0872707400        9.5023889540        9.9024381640
 H       20.0470295000       10.2027902600       11.0227003100
 O        0.4929814935      -12.5368003800      -28.7772903400
 H       -0.4542287886      -12.2203702900      -28.7256298100
 H        1.0653860570      -11.8136797000      -29.1638793900
 O       23.2148208600       -3.7521169190       -4.5298910140
 H       23.4040508300       -4.3824429510       -3.7769749160
 H       22.9440403000       -2.8632099630       -4.1603989600
 O       18.4907093000        9.1452198030       -9.9954853060
 H       17.9631004300        8.5504293440      -10.6020002400
 H       18.9171905500        8.5951738360       -9.2774600980
 O        1.7868080140       -8.0634737010      -25.9675102200
 H        1.4989420180       -8.9740381240      -26.2641696900
 H        2.6609160900       -7.8342161180      -26.3957405100
 O      -14.3675499000       11.0813598600      -10.3355197900
 H      -14.6070995300       10.2516298300       -9.8313779830
 H      -14.4350900700       10.9058504100      -11.3176803600
 O       21.8172702800        2.6671450140      -12.5647296900
 H       20.9549598700        2.5602331160      -12.0697603200
 H       21.6598491700        2.5282258990      -13.5424404100
 O       -4.7438168530       15.9610300100      -19.2812595400
 H       -3.8322689530       16.3491706800      -19.4170093500
 H       -4.6626858710       15.0626001400      -18.8497009300
 O       10.6268301000       -4.1513209340      -14.0740699800
 H       11.0991697300       -4.4050879480      -14.9181604400
 H        9.6704683300       -4.4384818080      -14.1279897700
 O       11.2847700100       12.4483003600      -14.5076198600
 H       10.9997100800       13.0066700000      -15.2867002500
 H       10.9614896800       12.8689899400      -13.6599702800
 O       20.1488208800        3.7053558830       -7.5548968320
 H       19.5200996400        4.0239810940       -6.8455400470
 H       20.0364799500        2.7198109630       -7.6817059520
 O       16.4992103600       -7.9503750800       -4.2549519540
 H       16.3759193400       -8.9427385330       -4.2514138220
 H       16.4455795300       -7.6044621470       -3.3182199000
 O       12.9551401100       29.1213207200        6.6496877670
 H       12.7815504100       28.1908893600        6.3269557950
 H       13.1089496600       29.7228107500        5.8657522200
 O        1.0678910020       -3.4366979600      -18.1886196100
 H        1.0045839550       -2.7987310890      -17.4211597400
 H        1.9897030590       -3.8225069050      -18.2262191800
 O      -20.0084209400        8.9703464510       -7.3709969520
 H      -19.9466495500        8.3369503020       -6.5996379850
 H      -19.1859493300        8.8909034730       -7.9342370030
 O      -12.2898798000       11.1413297700        8.4484376910
 H      -11.3868999500       11.4740104700        8.1764860150
 H      -12.5524902300       11.5619897800        9.3168182370
 O       14.0246000300       -1.4509539600      -20.1588497200
 H       14.8587598800       -1.9993970390      -20.2170105000
 H       13.8195200000       -1.0599219800      -21.0560894000
 O       34.0571594200       -1.8328839540        4.9691410060
 H       34.5174789400       -2.7204279900        4.9884328840
 H       33.6293792700       -1.6598880290        5.8563117980
 O       -8.0832128520       -6.7619361880       -1.9431560040
 H       -7.1034259800       -6.5930619240       -2.0503818990
 H       -8.4956502910       -6.0133309360       -1.4240339990
 O       -2.7145690920       16.8672695200       -3.4053668980
 H       -2.2822239400       17.7422008500       -3.1872429850
 H       -2.6242609020       16.2473297100       -2.6259319780
 O       -5.8620672230       16.7971897100      -13.1794395400
 H       -6.5883421900       16.7628002200      -12.4928998900
 H       -5.3026528360       17.6129207600      -13.0323295600
 O        7.6257410050      -13.2655201000       -3.2168929580
 H        7.9813671110      -13.3384504300       -2.2851150040
 H        7.6277441980      -14.1687202500       -3.6461029050
 O        6.7048420910        0.8662474751       -2.7678411010
 H        7.0068540570        1.3836090560       -1.9671369790
 H        7.4253802300        0.8744143248       -3.4612081050
 O       -9.7479763030       30.3922100100        2.6262650490
 H       -9.7087326050       30.1485195200        1.6572070120
 H       -9.4306545260       31.3328704800        2.7465510370
 O       23.1483802800       -7.0884361270        0.2011833042
 H       23.1158695200       -7.9629240040       -0.2827737927
 H       23.9245700800       -7.0850300790        0.8316708803
 O        7.0429410930       29.0211200700       -7.5834980010
 H        7.1002540590       29.5701293900       -6.7496500020
 H        7.9617271420       28.7419796000       -7.8626260760
 O      -17.9281806900        2.2177250390        9.0142869950
 H      -17.1885795600        2.5704689030        9.5874948500
 H      -17.5462703700        1.8493369820        8.1666793820
 O        2.5521090030      -23.7844505300       -4.5328569410
 H        2.4512710570      -23.2271099100       -3.7087180610
 H        3.0481860640      -24.6234397900       -4.3092508320
 O       -4.0679440500        3.7516069410        4.6600837710
 H       -4.4881119730        3.9991450310        3.7870519160
 H       -3.1403050420        3.4142670630        4.4998087880
 O        0.0973890424      -12.2637701000       17.5827503200
 H       -0.7678794265      -12.0514097200       18.0368595100
 H        0.0599387884      -13.1913995700       17.2111396800
 O       -7.9623079300       16.8652992200      -11.4916000400
 H       -7.4947028160       16.9431400300      -10.6111002000
 H       -8.7905082700       17.4256095900      -11.4798898700
 O      -12.6410799000       28.3928299000      -23.1683406800
 H      -11.9674596800       28.2497901900      -22.4432392100
 H      -13.5572300000       28.4313392600      -22.7693691300
 O       -1.9717060330       -2.6750500200      -16.8840904200
 H       -1.0287899970       -2.7419400220      -16.5578403500
 H       -2.0055739880       -2.9085938930      -17.8558406800
 O       10.2201595300       13.6830701800       -9.8524999620
 H        9.2298049930       13.6788101200       -9.7140321730
 H       10.5397396100       12.7475299800      -10.0029802300
 O       22.4781093600        7.1412758830        5.3809599880
 H       23.3434505500        7.5057411190        5.0369319920
 H       22.5700702700        6.9260449410        6.3531851770
 O       13.6625604600       -2.0565359590       -2.0677959920
 H       13.1669197100       -1.4121049640       -2.6500720980
 H       13.1016101800       -2.2867350580       -1.2725930210
 O       14.4924097100       13.4050598100       -7.2001218800
 H       15.2034301800       13.6800603900       -7.8472948070
 H       14.6370000800       12.4529399900       -6.9307708740
 O       10.4812402700        6.3176608090       -4.0718560220
 H       10.4746704100        7.2878351210       -3.8295369150
 H        9.9952621460        5.7956957820       -3.3708701130
 O       12.9670200300       21.3580093400      -18.3092994700
 H       13.3608503300       22.1254596700      -18.8151893600
 H       12.1637401600       21.0149402600      -18.7961692800
 O        3.7648398880        9.2906484600        1.4958579540
 H        3.4514160160        8.4253139500        1.1047530170
 H        3.9382209780        9.1712303160        2.4734458920
 O        3.8631570340       16.3942298900      -12.2265501000
 H        4.8169112210       16.2348194100      -11.9717197400
 H        3.2622580530       15.9273901000      -11.5777301800
 O        7.0591268540       -2.5424239640       -3.6502819060
 H        6.8208351140       -2.4341559410       -2.6851420400
 H        7.9751691820       -2.1748340130       -3.8107318880
 O       26.4455509200       -0.6621729136      -11.1654701200
 H       27.1468906400       -1.0512570140      -10.5682001100
 H       26.8524303400        0.0501815341      -11.7373104100
 O        6.8092441560       18.3337497700       -9.4389858250
 H        6.0210089680       18.3315296200       -8.8236150740
 H        7.6478590970       18.2170200300       -8.9069156650
 O       31.5773105600       22.0022697400        3.7998099330
 H       30.8089103700       22.0719604500        4.4359731670
 H       32.3612594600       22.5021591200        4.1679539680
 O        9.5150871280       -6.3002548220       -8.2727270130
 H        9.4279518130       -5.3049821850       -8.2298498150
 H       10.0873804100       -6.5514488220       -9.0533542630
 O       -0.4907330871       -0.0935297385       -9.3365926740
 H       -0.0371328853       -0.6032902002      -10.0676097900
 H       -0.0554062203       -0.3065947890       -8.4618968960
 O       31.6324405700       -7.1486377720        9.5569152830
 H       31.1547603600       -7.7435789110        8.9104862210
 H       31.6412601500       -6.2127518650        9.2047233580
 O       -8.1380758290       -0.5719168782       10.8738803900
 H       -7.1904420850       -0.6694507003       11.1779804200
 H       -8.3209342960        0.3865337968       10.6549396500
 O       -4.0399808880       12.3175201400        1.6135760550
 H       -3.9433031080       11.4449901600        2.0924589630
 H       -3.7542989250       13.0622396500        2.2167160510
 O       10.7747297300      -17.6721401200        4.9310011860
 H       11.6490001700      -18.1015491500        4.7045989040
 H       10.3974504500      -17.2338695500        4.1151738170
 O        4.0623669620       17.9076404600       -8.3104686740
 H        3.7613101010       17.0050792700       -8.0026388170
 H        3.2841730120       18.4063701600       -8.6921501160
 O        6.7232980730       11.2174396500       -9.7015008930
 H        6.7211260800       10.3263502100       -9.2476720810
 H        6.4209990500       11.1098899800      -10.6486301400
 O        0.7972767949       11.6666898700        0.3518528044
 H        0.3698113859       12.3834695800        0.9027680755
 H        0.1058536023       11.2338895800       -0.2266076952
 O       16.6888008100       -7.1364130970       18.2093696600
 H       15.8145799600       -6.6669278140       18.0855503100
 H       16.7879791300       -7.4093790050       19.1662597700
 O       22.7388305700       -0.6516780257      -13.0891704600
 H       22.4906292000       -1.5163509850      -13.5259103800
 H       23.2672901200       -0.8363813162      -12.2605495500
 O       11.6723604200        4.8914017680       13.1567201600
 H       12.3018598600        5.3656902310       13.7721796000
 H       11.6977195700        5.3242349620       12.2556104700
 O        8.9860706330       -1.0045900340      -13.7406902300
 H        9.8178157810       -0.4795114994      -13.9209499400
 H        9.2043695450       -1.7833230500      -13.1525402100
 O       15.2166204500      -12.4845104200        7.3899168970
 H       16.1241703000      -12.0656700100        7.3592720030
 H       14.5551004400      -11.8213701200        7.7401051520
 O       -1.3158450130       10.7258901600       13.7652902600
 H       -1.6265059710       11.4020004300       13.0971803700
 H       -1.8047100310        9.8655633930       13.6209201800
 O       -8.1344099040      -35.8159599300       13.4839601500
 H       -7.8490009310      -35.8886718800       12.5283098200
 H       -8.0483970640      -34.8666191100       13.7862196000
 O       18.6085090600      -24.7321891800       -9.8930454250
 H       18.6421909300      -24.6187591600       -8.9000692370
 H       17.6553306600      -24.7420806900      -10.1952800800
 O        0.1564731002       17.9841804500        4.8386979100
 H        0.1198854968       18.7227306400        4.1654939650
 H        0.7936189175       17.2796001400        4.5262608530
 O       11.0523195300      -29.4191494000      -11.5199804300
 H       10.3332395600      -30.0866203300      -11.3265695600
 H       10.9653196300      -29.0993900300      -12.4634800000
 O       -5.3803758620       -3.4448330400        1.3594499830
 H       -5.4366569520       -2.4542410370        1.4841879610
 H       -5.0832638740       -3.8719971180        2.2134139540
 O       23.7577991500        7.1482548710       -5.6258769040
 H       24.6799602500        7.3080978390       -5.2736420630
 H       23.7900505100        6.4477519990       -6.3387980460
 O       29.7775306700      -12.2084302900      -15.4737300900
 H       29.2472801200      -11.3941698100      -15.2374401100
 H       30.2257995600      -12.0696401600      -16.3567905400
 O        8.7137184140        0.0868796408       -7.3806967740
 H        8.5453548430        0.1939367056       -6.4008030890
 H        9.5214805600       -0.4860566854       -7.5194978710
 O        6.8006420140       -6.1408739090       -1.6906239990
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 O       -9.7906789780       21.1323890700       14.6171398200
 H       -8.8853940960       21.0908203100       15.0399103200
 H       -9.9720726010       20.2764606500       14.1329097700
 O        9.2895202640      -16.6257896400       -1.6727470160
 H        9.5844764710      -16.2166099500       -2.5362141130
 H        8.6457424160      -16.0120201100       -1.2157560590
 O       -7.4559078220       -8.6750154500       41.0115394600
 H       -7.5487871170       -9.6344728470       41.2776489300
 H       -7.8518958090       -8.0923986430       41.7212905900
 O        4.0738878250       -9.2520389560       -6.5391750340
 H        3.7838940620       -8.5548439030       -5.8835668560
 H        3.2966630460       -9.8381156920       -6.7681617740
 O       -4.2555952070      -11.6509599700        6.1291689870
 H       -4.3324050900      -11.7707099900        7.1189961430
 H       -4.7553601260      -12.3823299400        5.6651301380
 O        5.2833719250      -20.6982708000        8.9935846330
 H        5.6560630800      -21.6233501400        8.9207029340
 H        4.9871778490      -20.3861408200        8.0908966060
 O      -16.8476791400      -22.5359401700       -1.0479899640
 H      -16.1689491300      -23.2563400300       -0.9053251743
 H      -17.2852592500      -22.3129806500       -0.1768933982
 O       -0.2483122051       13.4936599700        2.2794389720
 H       -0.8330844045       13.5446100200        3.0890350340
 H        0.4166569114       14.2402200700        2.3010230060
 O      -32.9757003800       -3.9035758970        1.1874899860
 H      -33.3324585000       -2.9979319570        1.4166870120
 H      -31.9944496200       -3.8391358850        1.0058490040
 O      -19.3528099100      -10.5602197600        3.8254010680
 H      -19.9270305600      -11.0631103500        4.4714407920
 H      -19.3917408000      -11.0034103400        2.9298219680
 O       -7.3917398450       -9.1227006910       24.3713302600
 H       -7.6824760440       -8.2456579210       23.9888801600
 H       -6.9479408260       -8.9705629350       25.2544498400
 O        7.5740809440      -16.4692897800      -14.2126102400
 H        7.2895369530      -16.5080604600      -13.2547302200
 H        7.5809822080      -17.3928794900      -14.5959396400
 O      -14.8873596200      -13.2918901400       17.9399204300
 H      -14.5953903200      -12.3622798900       17.7149906200
 H      -15.8622398400      -13.2903995500       18.1626300800
 O       -6.5935940740        2.8130729200      -21.7168502800
 H       -6.1727190020        2.3397920130      -20.9429893500
 H       -5.9416627880        3.4656178950      -22.1030807500
 O      -12.4165897400        2.2186219690       12.7001199700
 H      -12.9323301300        3.0637669560       12.8406200400
 H      -11.4454603200        2.3890750410       12.8670301400
 O       -8.1421375270       13.6753702200       -4.7557959560
 H       -8.1646442410       12.8412399300       -5.3069071770
 H       -7.2204780580       14.0628900500       -4.7750959400

    &END COORD

    &KIND H
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-BLYP-q1
    &END KIND

    &KIND C
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-BLYP-q4
    &END KIND

    &KIND N
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-BLYP-q5
    &END KIND

    &KIND O
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-BLYP-q6
    &END KIND

  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PRINT_LEVEL MEDIUM

  PROJECT wateroxetane
  RUN_TYPE MD
&END GLOBAL

&MOTION

  &MD
   COMVEL_TOL 0.000005
   ENSEMBLE NVT
   STEPS 100
   TIMESTEP 0.5
   TEMPERATURE 300.0
!   TEMP_TOL 50
!   &PRINT
!    &ENERGY
!	EACH 5
!    &END ENERGY
!    &RESTART
!  	EACH 100
!    &END RESTART
!   &END PRINT

    &THERMOSTAT
      TYPE CSVR
      &CSVR
        TIMECON 50.
      &END CSVR
    &END THERMOSTAT
  &END MD

&END MOTION


Here is the error that I get:

" FORCEFIELD| WARNING: A non Critical ForceField parameter is missing!
CP2K GOES!
 FORCEFIELD| Non critical parameters are:Urey-
Bradley,Torsions,Impropers and 1-4
 FORCEFIELD| All missing parameters will not contribute to the
potential energy!

 FORCEFIELD| Missing Charge
(   N)
 FORCEFIELD| Missing Charge
(   C)


 *
 *** ERROR in release_FF_missing_par  ***
 *


 *** Missing critical ForceField parameters! Abort..  ***


 ===== Routine Calling Stack =====

            6 force_field_pack
            5 force_field_control
            4 fist_init
            3 fist_create_force_env
            2 qmmm_create_force_env
            1 CP2K"

Ali


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