How to force xTB to create the recovery file for MD

[icamps]

Hello,

Is it possible to force xTB in such a way to always write the recovery file for Molecular Dynamic (MD) calculations?

I am running MD for small systems, and xTB create the mdrestart file but for large files, it doesn't. The large files are running in a HPC center with time limitation and the calculations for large system stop due to time.

Best regards,

Camps

[MtoLStoN]

At the moment, xTB only writes mdrestart files at the end of an MD calculation. In #760 I added the option to force the writing of mdrestart files when writing the scoord files. You can enable this by adding

forcewrrestart=true

in your extended xtb input file in the $md block after the PR is merged (which will probably be soon).