<div dir="ltr"><div>Hello all </div><div><br></div><div>Following the tutorial QM/MM , cp2k won’t pass the vnt equilibration step. The run doesn’t start and stop with the error: </div><div>*******************************************************************************</div><div> *   ___                                                                       *</div><div> *  /   \                                                                      *</div><div> * [ABORT]                                                                     *</div><div> *  \___/                             CPASSERT failed                          *</div><div> *    |                                                                        *</div><div> *  O/|                                                                        *</div><div> * /| |                                                                        *</div><div> * / \                                                    topology_input.F:493 *</div><div> *******************************************************************************</div><div><br></div><div><br></div><div> ===== Routine Calling Stack =====</div><div><br></div><div>            4 topology_control</div><div>            3 fist_init</div><div>            2 fist_create_force_env</div><div>            1 CP2K</div><div><br></div><div>It seems there is something wrong with the topology file. The system, however, did pass the minimization step. </div><div>Attached are the input and output files.</div><div>Nvt.inp: https://drive.google.com/file/d/1olFLbnxFy55jaNzqeJgVWgpueveDmuP0/view?usp=sharing</div><div>Nvt.out: https://drive.google.com/file/d/1czMB42IXQXi06QBRlqXDGpBZbJMkej2E/view?usp=sharing</div><div><br></div><div>complex.prmtop: https://drive.google.com/file/d/1uT2pphXWRK4wG8LOvLIRnWXriWEnbb1K/view?usp=sharing</div><div>complex.inpcrd: https://drive.google.com/file/d/1sjn8YFekQ96vjR93PJYPClNFkXW_pBtl/view?usp=sharing</div><div><br></div><div><br></div><div>Any help will be appreciated.</div><div>Best regards</div><div><br></div></div>