[CP2K-user] [CP2K:21139] Re: Issue Running REFTRAJ with Variable Volume for NaCl System

[Marcella Iannuzzi]

Dear Anmol,

Could it be that the simulation time  in the volume.cell and in the new.xyz 
is not the same?

Regards
Marcella


On Monday, February 10, 2025 at 3:41:19 PM UTC+1 anmolj... at gmail.com wrote:

> Dear CP2K Developers and Users,
>
> I am encountering an issue while running a *REFTRAJ-based molecular 
> dynamics (MD) simulation* for an *NaCl system with variable volume* in 
> CP2K 2022.1 . The simulation aborts with the following error message:
> ******************************************************************************* 
> * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | 
> * * / \ motion/integrator.F:1620 * 
> ******************************************************************************* 
> ===== Routine Calling Stack ===== 3 velocity_verlet 2 qs_mol_dyn_low 1 CP2K
>
> I have ensured that the volume.cell file is correctly formatted.
>
> Below are the input files
>
> 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.
>
> Regards 
> Anmol
>
>
>

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