<div dir="ltr">Dear All:<div><br></div><div>I am running an AIMD simulation with CP2K for a system of water molecules inside carbon nanotube (CNT). All the CNT atoms are fixed with CONSTRAINT/FIXED_ATOMS module. Then I added GLE Thermostat to the movable atoms with THERMOSTAT/DEFINE_REGION module. The corresponding parts of the input file are as the following.</div><div><br></div><div><div> &CONSTRAINT</div><div>  &FIXED_ATOMS</div><div>   COMPONENTS_TO_FIX XYZ</div><div>   LIST 841..1008</div><div>  &END FIXED_ATOMS</div><div> &END CONSTRAINT</div></div><div><br></div><div><div>   &THERMOSTAT</div><div>     REGION DEFINED</div><div>     &DEFINE_REGION</div><div>       LIST 1..840</div><div>     &END DEFINE_REGION</div><div>     TYPE GLE</div></div><div>     ...</div><div>     ...</div><div>    &END THERMOSTAT</div><div><br></div><div>The whole set of input files are attached.</div><div><br></div><div>I got the following error: </div><div><br></div><div><div>*******************************************************************************</div><div> *   ___                                                                       *</div><div> *  /   \                                                                      *</div><div> * [ABORT]                                                                     *</div><div> *  \___/                             CPASSERT failed                          *</div><div> *    |                                                                        *</div><div> *  O/|                                                                        *</div><div> * /| |                                                                        *</div><div> * / \                                motion/thermostat/thermostat_types.F:282 *</div><div> *******************************************************************************</div><div><br></div><div><br></div><div> ===== Routine Calling Stack =====</div><div><br></div><div>            2 qs_mol_dyn_low</div><div>            1 CP2K</div></div><div><br></div><div><br></div><div>When I remove the FIXED_ATOMS constraint, seems the simulation could run. Could you please help me with the setup of the Thermostat part with fixed atom system? Thanks in advance ~</div><div><br></div><div>Tao</div></div>