[Wien] Error in parallel calculation

[Peter Blaha]

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. Itried 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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-- 
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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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