Hello,

we are building a computing cluster on AMD EPYC nodes and one question which has arosen relates to the performance and compatibility of the pre-compiled Materials Studio binaries. Unfortunately there is no official support for non-INTEL computing nodes and for Linux OS'es other than RH / CENT-OS, which seems to be an undue limitation, considering the good price-per-core performance of AMD CPUs and the widespread distribution of Ubuntu or Opensuse Linux installations world-wide.

In the WWW one often finds recommendation to execute the following commands before execution of binaries on AMD nodes:

export MKL_DEBUG_CPU_TYPE=5
export MKL_CBWR=AUTO

I am wondering if and how these commands could be executed in advance of running the Materials Studio jobs on the Linux computing nodes ? Any helpful commands would be highy appreciated.

With kind regards, Dirk Volkmer