Fist neighbor list problem

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robinz...@gmail.com

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Mar 13, 2018, 2:24:33 AM3/13/18
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Dear all
       I'm first time running cp2k MD of Fist. But always stuck by the following message:
            Calculation of degrees of freedom
                                                      Number of atoms:       207
                                 Number of Intramolecular constraints:       423
                                 Number of Intermolecular constraints:         0
                                  Invariants(translation + rotations):         3
                                                   Degrees of freedom:       195

 Restraints Information
                                  Number of Intramolecular restraints:         0
                                  Number of Intermolecular restraints:         0
 ************************** Velocities initialization **************************
 Initial Temperature                                                    330.00 K
 COM velocity:           -0.000000000000     -0.000000000000     -0.000000000000
 *******************************************************************************

 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/                GEOMETRY wrong or EMAX_SPLINE too small!              *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                               fist_neighbor_lists.F:607 *
 *******************************************************************************

 ===== Routine Calling Stack =====
            6 build_neighbor_lists
            5 build_fist_neighbor_lists
            4 list_control
            3 fist_calc_energy_force
            2 qs_mol_dyn_low
            1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 7

Is there anything wrong in the fist_neighbor_lists? (I'm sure that the Geometry is not wrong as well as emax_spline. and the constraint of atoms is added by me)
input.inp
rewater.xyz
water-dump-1.psf
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