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)