[CP2K-user] [CP2K:19164] regarding cp2k error CP2K requires molecules to be contiguous and we have detected a non contiguous one

[Anmol]

Dear Cp2k community 
i was running an NVT simulation for water after 3000 steps it is showing me 
the error
CP2K requires molecules to be contiguous and we have detected a non *
 * [ABORT]    contiguous one!! In particular a molecule defined from index 
(   *
 *  \___/  4                   ) to (    41                   ) contains 
other *
 *    |     molecules, not connected! Too late at this stage everything 
should *
 *  O/|       be already ordered! If you have not yet employed the 
REORDERING  *
 * /| |            keyword, please do so.It may help to fix this issue.     
   *
 * / \                                           
 topology_generate_util.F:326 *


how to resolve this

below i have attached input file 
##############
!Specify Run Type and Print level
&GLOBAL
  PROJECT water
  RUN_TYPE MD
  PRINT_LEVEL MEDIUM
&END GLOBAL

!Force avail section

&FORCE_EVAL
  METHOD Quickstep
!STRESS_TENSOR ANALYTICAL
  &PRINT
    &FORCES ON
    &END FORCES
  &END PRINT

  &DFT
BASIS_SET_FILE_NAME GTH_BASIS_SET
    POTENTIAL_FILE_NAME POTENTIAL
CHARGE 0
    MULTIPLICITY 1
 &XC
      &XC_FUNCTIONAL
        &MGGA_XC_B97M_V
        &END MGGA_XC_B97M_V
      &END XC_FUNCTIONAL
      &VDW_POTENTIAL
      &NON_LOCAL
      TYPE RVV10
      &END NON_LOCAL
      &END VDW_POTENTIAL
    &END XC
    
&QS
      EPS_DEFAULT 1.0E-07
    &END QS
    &MGRID
      CUTOFF 400
      NGRIDS 4
      REL_CUTOFF 70
    &END MGRID

    &SCF
        SCF_GUESS ATOMIC
        EPS_SCF 1.0E-07
        MAX_SCF 20
        &OT ON
        MINIMIZER DIIS
        PRECONDITIONER FULL_ALL
        &END OT
        &OUTER_SCF
        MAX_SCF 100
        &END OUTER_SCF
    &END SCF
&END

&SUBSYS
    &CELL 
      ABC [angstrom] 10.00 10.00 10.00
    &END CELL
    &TOPOLOGY
      COORD_FILE_NAME new_water.pdb
      COORD_FILE_FORMAT PDB
    &END

    &KIND H                              
      BASIS_SET TZV2P-GTH-q1
      POTENTIAL GTH-BLYP-q1            
    &END KIND
    &KIND O
      BASIS_SET TZV2P-GTH-q6
      POTENTIAL GTH-PBE-q6
    &END KIND
  &END SUBSYS
&END FORCE_EVAL

&MOTION
&GEO_OPT
   OPTIMIZER LBFGS
   MAX_ITER  100
   MAX_FORCE 1.0E-03
   RMS_DR    1.0E-03
   RMS_FORCE 1.0E-03
   MAX_DR    1.0E-03
   &LBFGS
   &END
 &END

 &MD
   ENSEMBLE NVT 
   TEMPERATURE [K] 300
   TIMESTEP [fs] 0.5
   STEPS 30000
   &THERMOSTAT
     REGION MASSIVE
     TYPE GLE
     &GLE
       NDIM 5
       A_SCALE [ps^-1] 1.00
       A_LIST    1.859575861256e+2   2.726385349840e-1   1.152610045461e+1 
 -3.641457826260e+1   2.317337581602e+2
       A_LIST   -2.780952471206e-1   8.595159180871e-5   7.218904801765e-1 
 -1.984453934386e-1   4.240925758342e-1
       A_LIST   -1.482580813121e+1  -7.218904801765e-1   1.359090212128e+0 
  5.149889628035e+0  -9.994926845099e+0
       A_LIST   -1.037218912688e+1   1.984453934386e-1  -5.149889628035e+0 
  2.666191089117e+1   1.150771549531e+1
       A_LIST    2.180134636042e+2  -4.240925758342e-1   9.994926845099e+0 
 -1.150771549531e+1   3.095839456559e+2
     &END GLE
   &END THERMOSTAT
 &END

 &PRINT
    &TRAJECTORY
      ADD_LAST NUMERIC
      FORMAT XYZ
      &EACH
        MD 1
      &END EACH
    &END TRAJECTORY

    &RESTART
      ADD_LAST NUMERIC
      &EACH
        MD 1
      &END EACH
    &END RESTART
    &RESTART_HISTORY ON
    &END

   &FORCES
     FILENAME forces_nvt
     &EACH
     MD 1
     &END EACH
   &END FORCES

  &STRESS
     FILENAME stress_nvt
     &EACH
     MD 1
&END EACH
   &END STRESS

 &END PRINT


&END
#####################



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