[CP2K-user] [CP2K:21156] Re: Issue Running REFTRAJ with Variable Volume for NaCl System

[Anmol]

Dear Marcella,

Thank you for your suggestion.

I have double-checked the simulation time entries in both volumes.cell file
and the new.xyz file, and they are indeed the same.
I am still unsure about what might be causing the issue.
Regards,
Anmol



On Wed, Feb 12, 2025 at 5:00 PM Marcella Iannuzzi <marci.akira at gmail.com>
wrote:

> 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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