[Wien] "OpenBlas" package instead of default "blas"

Ashwani Kumar ashwani.ism at gmail.com
Mon Nov 19 19:24:23 CET 2018


Dear Dr. Pavel Ondracka,
    In previous thread,
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18098.html

you advised to use OpenBlas package to extract best performance from
processor. Since i was having problem with wien2k installation, so i went
with Dr. Gavin's set of instructions (for lapack devel package). Now i want
to speed up the wien2k execution (simple oxides too take much time).
Further i noted that at a time, only one thread remains 100% busy, rest
threads shows load level 1-5%.
Configuration of my pc: i7-8700 (6 cores, 12 threads), 8 gb ram (can be
upgraded to 16 gb), fedora-28, graphic card (gtx...)

I understand that "openBlas" need to be installed and set R_path to
-lopenblas. I also want to utilize thread level parallelism if it boosts
the processor's performance further by a factor of  >= x1.5 times.

Waiting for your expert advise,

thanks,
A. Kumar
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