Fist neighbor list problem

robinz... at gmail.com robinz... at gmail.com
Tue Mar 13 06:24:33 UTC 2018


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)
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