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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