Hello,

I would like to run CRYSTAL23 on a machine where the host CPU is an Intel Xeon Phi KNL 7250 (Knights Landing) — the KNL is used as the main host processor, not as a coprocessor. I’d like advice on how to build and run CRYSTAL23 to get the best possible performance on this platform.

Specifically, could you please advise on what hybrid MPI+OpenMP layout tends to perform best on KNL for CRYSTAL23?
Do you recommend running KNL in Cache mode (MCDRAM as L3 cache) or Flat mode (explicit allocation), for a CRYSTAL23?

Thank you in advance for any guidance and best practices you can share.

Best regards