Re: [Wien] Speeding up calculations in parallel mose

I started a new calculation with "minimum parameters" using init_lapw -prec 0, which suggested the following parameters: RMT*Kmax=5 64 k-points (6 IBZ) I did parallel calcualtion using: 1:localhost 1:localhost 1:localhost 1:localhost 1:localhost 1:localhost 1:localhost 1:localhost

Re: [Wien] Speeding up calculations in parallel mose

Hi I didn't use the new batch type mode, as I'm sorry to say I've never heard about it till now. I used 0.85, 1.0 and 1.8 RMT's for H, He and W, respectively. Yes, no inversion symmetry as I choose primitive cell, each time filled with 1 H atom and/or a He atom, at different location/s. I

Re: [Wien] Speeding up calculations in parallel mose

Well, we get only part of the information each time. You are using a 3x3x3 W supercell with H/He interstitials. How did you initialize the calculation ? Hopefully in the new batch type mode with a low precision (0 or 1) !! If not, then: RKMAX=5.4 seems still very big for the presumably

Re: [Wien] Speeding up calculations in parallel mose

Sometimes it can be better to have a cheap computer if you can remote connect to a high performance computing (hpc) [1] cluster. There can be quite a bit of difference in the computing resources that a thousand dollar desktop computer provides compared at a million dollar hpc [2]. If your

Re: [Wien] Speeding up calculations in parallel mose

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 <‪

Re: [Wien] Speeding up calculations in parallel mose

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.

Re: [Wien] Speeding up calculations in parallel mose

Dear Viktor, at 54 atoms, you should have enough k-points to run k-parallel which is probably going to be the fastest option. So lapw1 + lapw2 k-parallel and the rest OpenMP parallelized. An example .machines file for your 8 cores could look like this: 1:localhost 1:localhost 1:localhost

[Wien] Speeding up calculations in parallel mose

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