<div dir="ltr">Dear CP2K users/team,<div><br></div><div>I am trying to do QMMM simulation of diaspore surface as shown in figure below. I want to do QMMM simulation using LINK atoms approach and I defined top layer as QM and bottom layer as MM. </div><div><br></div><p class="separator" style="text-align: center; clear: both;"><a imageanchor="1" href="https://lh3.googleusercontent.com/-So3vZMWbbms/WseGz0N-B-I/AAAAAAAADs0/oWonQtbGNdc0bjkpb396C_fsWp17cOzvwCLcBGAs/s1600/qmmm_edit.png" style="margin-left: 1em; margin-right: 1em;"><img src="https://lh3.googleusercontent.com/-So3vZMWbbms/WseGz0N-B-I/AAAAAAAADs0/oWonQtbGNdc0bjkpb396C_fsWp17cOzvwCLcBGAs/s320/qmmm_edit.png" border="0" style="" width="320" height="167"></a></p><div> When I assign QM1 and MM, QM2 and MM as links in LINK section I got below error.<br></div><div><br></div><div><br></div><div><div><br class="Apple-interchange-newline">*******************************************************************************                                                                                                                              </div><div> *   ___                                                                       *                                                                                                                              </div><div> *  /   \                                                                      *                                                                                                                              </div><div> * [ABORT]                                                                     *                                                                                                                              </div><div> *  \___/                             CPASSERT failed                          *                                                                                                                              </div><div> *    |                                                                        *                                                                                                                              </div><div> *  O/|                                                                        *                                                                                                                              </div><div> * /| |                                                                        *                                                                                                                              </div><div> * / \                                                        qmmm_init.F:1118 *                                                                                                                              </div><div> *******************************************************************************                                                                                                                              </div><div>                                                                                                                                                                                                              </div><div>                                                                                                                                                                                                              </div><div> ===== Routine Calling Stack =====                                                                                                                                                                            </div><div>                                                                                                                                                                                                              </div><div>            2 qmmm_env_create                                                                                                                                                                                 </div><div>            1 CP2K                                       </div></div><div><br></div><div><br></div><div><br></div><div>But when I define link section with QM1 atom and MM atom only, the simulation is running (may be not accurate) and also if I define QM2 atom with MM atom only then the simulation is running. But when I define both I get the error mentioned above.</div><div><br></div><div>Please let me know if you have any suggestions.  Have a nice weekend.</div><div><br></div><div>Thanks and Regards,</div><div>Prasanth. </div><div><br></div><div><br></div></div>