[Wien] Speeding up calculations in parallel mose

[Victor Zenou]

 Dear Wien2k users!

I’m investigating  a 54 tungsten atoms  supercell ,  with 1 helium
atom and 1 hydrogen atom (primitive cell) at different interstitial
sites.  It takes ~ 46 hr per  calculation cycle, and half of it (~23
hr) in parallel mode.  The Wien2k version 23.2 was installed on Ubuntu
22.04.2 LTS. using gfortran and I set OMP_NUM_THREADS to  1, and used
2 parallel_jobs in the current work. The computer is build from
i7-10700 processor @ 2.90GHz (8 cores; 16 Threads), 32 GB memory and
500 GB SSD. In the past using the same computer , it took me ~ 14 hr
per cycle for the same calculations, meaning 2-4 times faster than
today. The wien2k version was 21.1, bur I can’t remember if the
calculations were done in parallel, probably yes (I think  the number
of parallel jobs was chosen automatically), and I think I set
OMP_NUM_THREADS to  4, but again I’m not sure.How can I speed up my
calculations using the same computer?Best regards, Victor
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