[Wien] Error in parallel calculation

[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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