<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>