<p>Dear CP2K Developers and Users,</p><p>I am encountering an issue while running a <strong>REFTRAJ-based molecular dynamics (MD) simulation</strong> for an <strong>NaCl system with variable volume</strong> in CP2K 2022.1 . The simulation aborts with the following error message:</p><div><div dir="ltr">*******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/                             CPASSERT failed                          *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                                motion/integrator.F:1620 *
 *******************************************************************************

 ===== Routine Calling Stack =====

            3 velocity_verlet
            2 qs_mol_dyn_low
            1 CP2K<br /><br />I have ensured that the volume.cell file is correctly formatted.<br /><br />Below are the input files<br /><br />I would appreciate any insights on whether there are known constraints on the trajectory file format for REFTRAJ with variable volume, or if there are additional debugging steps I can take to verify that the trajectory is being read correctly. Has anyone encountered a similar issue, and if so, what was the resolution? Any guidance would be highly valuable.<br /><br />Regards <br />Anmol<br /><br /><br /></div></div>

<p></p>

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