<div dir="ltr">Never mind, I have figure it out. I need to set FORCE_EVAL/DFT/MGRID/COMMENSURATE to be true in order to use multigrid coupling for QM and MM.<div><br></div><div><br><br>在 2017年6月4日星期日 UTC-5下午5:29:27，Sun Tao写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Dear experts:<div><br></div><div>I am trying to set up a QMMM simulation with CP2K. I am using .pdb file for coordinates and .psf file for connectivity, then the force field file is in CHARMM format. I am encountering the following problem:</div><div><br></div><div><div>  Translating the system in order to center the QM fragment in the QM box.</div><div><br></div><div> *****************************<wbr>******************************<wbr>********************</div><div> *   ___                                                                       *</div><div> *  /   \                                                                      *</div><div> * [ABORT]                                                                     *</div><div> *  \___/                             CPASSERT failed                          *</div><div> *    |                                                                        *</div><div> *  O/|                                                                        *</div><div> * /| |                                                                        *</div><div> * / \                                               pw/pw_spline_utils.F:1103 *</div><div> *****************************<wbr>******************************<wbr>********************</div></div><div><br></div><div>I am not sure what causes this, seems that something is happening in MM/FORCEFIELD/SPLINE session. </div><div><br></div><div>Could you please take a look at the problem? I am attaching the input and output files.</div><div><br></div><div>Thanks very much.</div><div><br></div><div><br></div></div></blockquote></div></div>