Log file won't update

[pshinyeong]

Hello,

When I try to do MD calculation based on Melt Quench template in the workflow, the log file won't update at some point and calculation doesn't finish. I attached the calculation file if anyone wants to reproduce the same error. (I couldn't upload the log file for some reason even though it's only 3.7mb) Also, the log file finished with 'geometry optimization converged in 140 steps' but calculation didn't finish and also there is no optimized configuration.

Can anyone help me understand why this happens? Thanks

[Anders Blom]

I think you can rename the log file to something.txt and then it can be attached. It has a few specific extensions that it allows only.

If it finished the optimization, then only reason it might fail would be that for some reason it cannot "nlsave" at the end.  You use the same filename for the MD trajectory and optimization trajectory as for saving the final result, this is generally not a good idea; I always make sure the MD and optimization trajectory files are separate files from the main results, as they can grow very large. So maybe that is already the issue, if this file has grown so large that it's slow to operate with.

You may not even need these trajectories if the only target here is to generate the melted/quenched structure.