[Wien] Speeding up calculations in parallel mose

[Victor Zenou]

Dear Laurie and Pavel,
Thanks for your answer
1. In fact I'm using RKMAX 5.4 and 125 kpts
0.01 cc and 0.001 ec


2. About my boss, it took me more than one year to get a new computer. Please
define "fast"!
Victor


‫בתאריך יום ג׳, 22 באוג׳ 2023 ב-14:35 מאת ‪Laurence Marks‬‏ <‪
laurence.marks at gmail.com‬‏>:‬

> Beyond what Pavel said, you are still talking weeks for a calculation. A
> critical issue is whether you are using sensible parameters. Many people
> have used RKMAX 7 and 1000 kpts assuming that those are "right" -- they are
> not. If your H and He have small RMTs then RKMAX should also be smaller.
> Also, what is needed is a k-point density, so the number of k-points is
> less for a supercell.
>
> I suggest that you copy your case.struct file to a new directory then do
> init_lapw in that directory. 23.2 will pick appropriate values for you, and
> you can then copy them over.
>
> Beyond that, get your boss to buy you a faster computer.
>
> --
> Professor Laurence Marks (Laurie)
> Walter P Murphy Professor Emeritus
> Department of Materials Science and Engineering, Northwestern University
> www.numis.northwestern.edu
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought" Albert Szent-Györgyi
>
> On Tue, Aug 22, 2023, 04:32 Victor Zenou <zanov at post.bgu.ac.il> wrote:
>
>> 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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