Restarting Lammps jobusing VASP ML

[mo_salha]

Hey all

I'm having a bit of trouble restarting this lammps job using a vaspml
The job ran perfectly for the initial 5ns but now won't restart from either the .dump or the run.restart file written as part of the initial run
I think the ML_FF is too big to attach here but I've done my best to add the inputs

What I'm worried about is an initialisation mismatch between lammps and vasp types

Any and all help is appreciated

Best,
Mo

[jonathan_lahnsteiner2]

Dear Mo Salha,

I was checking your files. It seems that your simulation already broke down during the initial 5ns. I took a look at the supplied last_frame.dump file with vmd. The structure looks like it dissociated and there are atoms sitting on top of each other. I would not expect to obtain meaningful results with this starting structure. Also hangups can not be excluded with this input file. I hope this is of help.

All the Best Jonathan