<div dir="ltr"><div>Dear all</div><div>       I'm first time running cp2k MD of Fist. But always stuck by the following message:</div><div><font color="#ff0000">            Calculation of degrees of freedom<br>                                                      Number of atoms:       207<br>                                 Number of Intramolecular constraints:       423<br>                                 Number of Intermolecular constraints:         0<br>                                  Invariants(translation + rotations):         3<br>                                                   Degrees of freedom:       195</font></div><div><font color="#ff0000"><br> Restraints Information<br>                                  Number of Intramolecular restraints:         0<br>                                  Number of Intermolecular restraints:         0<br> ************************** Velocities initialization **************************<br> Initial Temperature                                                    330.00 K<br> COM velocity:           -0.000000000000     -0.000000000000     -0.000000000000<br> *******************************************************************************</font></div><div><font color="#ff0000"><br> *******************************************************************************<br> *   ___                                                                       *<br> *  /   \                                                                      *<br> * [ABORT]                                                                     *<br> *  \___/                GEOMETRY wrong or EMAX_SPLINE too small!              *<br> *    |                                                                        *<br> *  O/|                                                                        *<br> * /| |                                                                        *<br> * / \                                               fist_neighbor_lists.F:607 *<br> *******************************************************************************</font></div><div><font color="#ff0000"><br> ===== Routine Calling Stack =====</font></div><div><font color="#ff0000">            6 build_neighbor_lists<br>            5 build_fist_neighbor_lists<br>            4 list_control<br>            3 fist_calc_energy_force<br>            2 qs_mol_dyn_low<br>            1 CP2K<br>application called MPI_Abort(MPI_COMM_WORLD, 1) - process 7</font></div><div><font color="#ff0000"><br></font></div><div>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)<br></div></div>