Atomate2 pymongo.errors.OperationFailure

I got error of pymongo.errors.OperationFailure: BSONObj size: 19056699 (0x122C83B) is invalid. Size must be between 0 and 16793600(16MB) after the normal structural relaxation reached the convergence using RelaxMaker. It seems the data to be stored is too large. This only happened for 20 jobs out of ~700 jobs. I am not sure if this is an issue of atomate2 or something related to MongoDB, but any help would be much appreciated.

atomate2 documentation states that they use GridFS to store documents larger than 16MB. Seems like you can define additional stores in the jobflow.yaml. I haven’t tried using GridFSStore myself but it might be a good place to start.

Thank you for the reply. I have already set up GridFSStore as the additional_stores in jobflow.yaml following the install instruction on Atomate2 website, but I still got errors. Atomate2 website says “doesn’t require any further configuration on your part”, but does anyone know if I need to do something other than modifying jobflow.yaml?