Issue Running REFTRAJ with Variable Volume for NaCl System

[Anmol]

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

[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

[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

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