Usage of the RESTART Keyword

[Yachao_su]

This post is deleted!

[Yachao_su]

This issue is now resolved. I repeated the same steps, but this time I changed to a different compute node, and everything ran smoothly. It seems the previous error (MPI_ABORT) was likely related to the configuration or environment of the specific node, rather than the input file or the use of the RESTART keyword itself.

[aerba]

Hi,

Good to know it now works. Just for future reference, to restart a geometry optimization in CRYSTAL, the input looks like:

OPTGEOM
RESTART
END

In order to make this restart work, you need just a couple of files from the previous job to be placed in the scratch folder of the new job: OPTINFO.DAT, and fort.9 (to be renamed fort.20 in the new folder).

[Yachao_su]

Thank you for your explanation. I’d like to ask: when using RESTART to continue a geometry optimization, is it still necessary to include the HESSOPT keyword? In other words, does the .optinfo file contain Hessian information? Also, when using RESTART, is it unnecessary to manually save the final optimized structure from the previous run as the new input?

[aerba]

Hi,

Hessian information is indeed contained in the OPTINFO.DAT file, as is information on the last geometry of the previous run so that it is indeed unnecessary to manually update the geometry in the new input.

This is not so clear from the documentation: I had to check in the code

Hope this clarifies things a little

[Yachao_su]

Many thanks for your detailed explanation and for checking the code — that definitely clarifies things. I really appreciate your help!