[Wien] Error in parallel calculation

[Victor Zenou]

Hi Peter,
thanks
Do you mean:

1:localhost

1:localhost

1:localhost

1:localhost

omp_global:4

omp_lapw1:2

granularity:1

extrafine:1


Victor


‫בתאריך יום ב׳, 23 באוק׳ 2023 ב-12:45 מאת ‪Peter Blaha‬‏ <‪
peter.blaha at tuwien.ac.at‬‏>:‬

> Most likely, you run out of memory.
>
> You have just 32 GM Ram.
>
> I suggest to use only 4 k-parallel jobs and omp_lapw1:2. This will anyway
> run as fast as 8*1 jobs.
>
> While  lapw1 is running, use "top"  to see its memory/cpu consumption.
>
>
> Am 23.10.2023 um 11:37 schrieb Victor Zenou:
>
> Dear Wien2k users!
>
> I’m investigating a 54 tungsten atoms supercell (3x3x3), with 1 helium
> atom (primitive cell) at different interstitial sites. I tried a parallel
> job with 8 cores, which worked for me in the past for another case in the
> same system.
>
> In *.machines file I used the following:
>
> 1:localhost
>
> 1:localhost
>
> 1:localhost
>
> 1:localhost
>
> 1:localhost
>
> 1:localhost
>
> 1:localhost
>
> 1:localhost
>
> granularity:1
>
> extrafine:1
>
> omp_global:8
>
> omp_lapw1:1
>
> omp_lapw2:1
>
> I got error at the first cycle. The lapw1.error file showed:
>
> ** Error in Parallel LAPW1
>
> ** LAPW1 STOPPED at Mon 18 Sep 23:22:37 IDT 2023
>
> ** check ERROR FILES!
>
> Error in LAPW1
>
> Error in LAPW1
>
> Error in LAPW1
>
> Error in LAPW1
>
> Out of 8 cores (lapw1_1 to lapw1_8), 4 showed error:
>
> lapw1_1.error
>
> lapw1_3.error
>
> lapw1_4.error
>
> lapw1_6.error
>
> All showed: Error in LAPW1
>
> I’m using WIEN2k_23.2 on a computer built with i7-10700 processor @
> 2.90GHz (8 cores; 16 Threads), 32 GB memory and 500 GB SSD.
>
> Best regards, Victor
>
> _______________________________________________
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>
> --
> -----------------------------------------------------------------------
> Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-158801165300
> Email: peter.blaha at tuwien.ac.at
> WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
> -------------------------------------------------------------------------
>
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