Tucker "Emme" Burgin

I would love to see this moved out into its own project. I am interested in developing tools that, ideally, would be scalable efficiently on arbitrary resources, from single machines...

Ah, I was just about to write a new issue of my own for exactly this problem (the errant 0 in the box line). In my case the correct output...

Passing the broken restart file through cpptraj as suggested did not work (I think that's what you wanted me to do, right?) It gave the following output after trajin: >...

Maybe this is related to #1604? For practical reasons I am still using a standalone pytraj release, I'm having trouble linking the ambertools version into my workflow (for reasons that...

I see! Thanks so much for the comprehensive answer. I have alerted a CP2K dev to this issue, hopefully it can be fixed on their end.