<div dir="ltr"><div>Dear Marcella,</div><div><br></div><div>Thank you for your suggestion.</div><div><br></div><div>I have double-checked the simulation time entries in both volumes.cell file and the <a href="http://new.xyz">new.xyz</a> file, and they are indeed the same. </div><div>I am still unsure about what might be causing the issue. </div><div>Regards,</div><div>Anmol </div><div><br></div><br></div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">On Wed, Feb 12, 2025 at 5:00 PM Marcella Iannuzzi <<a href="mailto:marci.akira@gmail.com">marci.akira@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Anmol,<div><br></div><div>Could it be that the simulation time in the volume.cell and in the <a href="http://new.xyz" target="_blank">new.xyz</a> is not the same?</div><div><br></div><div>Regards</div><div>Marcella</div><div><br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, February 10, 2025 at 3:41:19 PM UTC+1 <a href="mailto:anmolj...@gmail.com" target="_blank">anmolj...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><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></blockquote></div>
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