[CP2K-user] [CP2K:21351] Simulation aborted without error

[Masoumeh Shams]

Dear all
An NPT molecular dynamics simulation using CP2K version 2023.2 fails to 
proceed beyond the initial setup phase. The system consists of a protein 
(Zn2+), water molecules, Na+ and Cl- ions, and a custom ligand (residue 
name PH3), defined by coordinates in cp2kinput.pdb and AMBER force field 
parameters/topology in cp2k-initial.prmtop.
The CP2K calculation initiates successfully, reads the global and motion 
parameters, and correctly interprets the simulation cell geometry defined 
in the input file (npt-cp2k.inp). However, the simulation terminates 
prematurely (without generating explicit error messages in the log file) 
immediately after printing the CELL_TOP information and before processing 
the molecular topology or force field parameters.
I would appreciate it if someone could give me a hint. I have attached my 
files.

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