MD with bulk liquid Al + CO2 (CPASSERT failed)

[Michela Benazzi]

Hello everyone,
I am running restarts of my NPT MD job with liquid Al and one CO2 molecule.

My latest job, allotting for 24h, failed at ca. 20h with the error CPASSERT (mpiwrap/message_passing.F:4067). I tried consulting the source code on Git, but I am not quite sure what is wrong with my script and I would appreciate some guidance.

I attached my original input file, restart, xyz, error message and truncated output file (could not upload it fully due to file size limits). My launch script is also here if need be.

Thank you kindly for your help!!

Michela